From 6e1149f214490bf940893e97b5be57862d14b6c8 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 16:45:36 +0200 Subject: [PATCH 01/33] Update README.md --- unimi/README.md | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/unimi/README.md b/unimi/README.md index 8b137891..211b9216 100644 --- a/unimi/README.md +++ b/unimi/README.md @@ -1 +1,7 @@ +This repo contains the contributions related to E. Molteni's MDMC internship work on adding functionalities to some NOMAD parsers for electronic structure codes. +In particular: + +parser.py: modified NOMAD Yambo parser where I have fixed an issue about a mismatch between total number of coordinates and total number of atoms. + +/CH4_db_minimal: test folder for the NOMAD electronic-parsers/test/data/yambo folder, for the above-mentioned implementation regarding atom coordinates From 503a0b19c58488434ba4a9a6e20ce2e1e11af795 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 16:47:09 +0200 Subject: [PATCH 02/33] Update and rename README.md to README_EMolteni.md --- unimi/{README.md => README_EMolteni.md} | 1 + 1 file changed, 1 insertion(+) rename unimi/{README.md => README_EMolteni.md} (99%) diff --git a/unimi/README.md b/unimi/README_EMolteni.md similarity index 99% rename from unimi/README.md rename to unimi/README_EMolteni.md index 211b9216..5c9d1f44 100644 --- a/unimi/README.md +++ b/unimi/README_EMolteni.md @@ -5,3 +5,4 @@ In particular: parser.py: modified NOMAD Yambo parser where I have fixed an issue about a mismatch between total number of coordinates and total number of atoms. /CH4_db_minimal: test folder for the NOMAD electronic-parsers/test/data/yambo folder, for the above-mentioned implementation regarding atom coordinates + From 9eaa6c00c0a2aa800154e0b1eb960308494b8731 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 17:02:45 +0200 Subject: [PATCH 03/33] Add files via upload --- unimi/CH4_db_minimal/SAVE/ns.db1 | Bin 0 -> 379903 bytes unimi/CH4_db_minimal/r_setup | 273 +++++++++++++++++++++++++++++++ 2 files changed, 273 insertions(+) create mode 100644 unimi/CH4_db_minimal/SAVE/ns.db1 create mode 100644 unimi/CH4_db_minimal/r_setup diff --git a/unimi/CH4_db_minimal/SAVE/ns.db1 b/unimi/CH4_db_minimal/SAVE/ns.db1 new file mode 100644 index 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per core : 1 + Threads total : 1 + Nodes Computing : 1 + Nodes IO : 1 + + Fragmented WFs : yes + CORE databases : . + Additional I/O : . + Communications : . + Input file : (none) + Report file : ./r_setup + Verbose log/report : no + + Precision : SINGLE + + [RD./SAVE//ns.db1]-------------------------------------------------------------- + Bands : 20 + K-points : 1 + G-vectors : 28671 [RL space] + Components : 3695 [wavefunctions] + Symmetries : 48 [spatial+T-rev] + Spinor components : 1 + Spin polarizations : 1 + Temperature : 0.025852 [ev] + Electrons : 8.000000 + WF G-vectors : 3695 + Max atoms/species : 4 + No. of atom species : 2 + Exact exchange fraction in XC : 0.000000 + Exact exchange screening in XC : 0.000000 + Magnetic symmetries : no + - S/N 006623 ---------------------------------------------- v.05.00.00 r.18656 - + + [02] CORE Variables Setup + ========================= + + + [02.01] Unit cells + ================== + + Cell kind : CUB + Atoms in the cell : H C + number of H atoms : 4 + number of C atoms : 1 + Alat factors : 9.448630 9.448630 9.448630 [a.u.] + + Direct lattice volume : 843.5417 [a.u.] + Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ] + A[ 1 ]: 1.000000 0.000000 0.000000 [iru] + 9.448630 0.000000 0.000000 [cc] + A[ 2 ]: 0.000000 1.000000 0.000000 [iru] + 0.000000 9.448630 0.000000 [cc] + A[ 3 ]: 0.000000 0.000000 1.000000 [iru] + 0.000000 0.000000 9.448630 [cc] + + Recip. lattice volume : 0.294058 [a.u.] + Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ] + B[ 1 ]: 1.000000 0.000000 0.000000 [iku] + 0.664984 0.000000 0.000000 [cc] + B[ 2 ]: 0.000000 1.000000 0.000000 [iku] + 0.000000 0.664984 0.000000 [cc] + B[ 3 ]: 0.000000 0.000000 1.000000 [iku] + 0.000000 0.000000 0.664984 [cc] + + [02.02] Symmetries + ================== + + Inversion symmetry : yes + Spatial inversion : no + Inversion index : 25 + K-space Time-reversal : yes + Magnetic symmetries : no + Time-reversal derived K-space symmetries: 25 48 + Group table correct : yes + 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1326.61 1768.81 1989.91 + 2211.02 2432.12 2653.22 2874.32 3095.42 3537.63 3758.73 3979.83 4200.93 + 4422.03 4643.14 4864.24 5306.44 5527.54 5748.64 5969.74 6411.95 6633.05 + 7075.25 7296.35 7517.46 + ... + + [02.04] K-grid lattice + ====================== + + Compatible Grid is : 0D + K lattice UC volume : 0.294058 [a.u.] + + IBZ K-points : 1 + BZ K-points : 1 + + K [1] : weight : 1.000000 + : wf components: 3695 + : point-iku : 0.000000 0.000000 0.000000 [iku] + + [02.05] Energies & Occupations + ============================== + + [X] === General === + [X] Electronic Temperature : 0.258606E-1 300.100 [eV K] + [X] Bosonic Temperature : 0.258606E-1 300.100 [eV K] + [X] Finite Temperature mode : yes + [X] El. density : 0.64000E+23 [cm-3] + [X] Fermi Level : -5.580696 [eV] + + [X] === Gaps and Widths === + [X] Conduction Band Min : 5.015940 [eV] + [X] Valence Band Max : -2.030403 [eV] + [X] Filled Bands : 4 + [X] Empty Bands : 5 20 + [X] Direct Gap : 7.046342 [eV] + + + E @ K [1]: [eV] + -9.42903 -2.03041 -2.03040 -2.03040 5.01594 9.42903 9.42903 10.36538 + + [03] Transferred momenta grid + ============================= + + + IBZ Q-points : 1 + BZ Q-points : 1 + + Q [1] : weight : 1.000000 + : point-iku : 0.000000 0.000000 0.000000 [iku] + + Indices for polarization function + Indices: Self-Energy + + [WR./SAVE//ndb.kindx]----------------------------------------------------------- + Fragmentation : no + Polarization last K : 1 + QP states : 1 1 + X grid is uniform : yes + BS scattering : no + COLL scattering : no + - S/N 006623 ---------------------------------------------- v.05.00.00 r.18656 - + + [04] Timing Overview + ==================== + + Clock: global + io_ATMPROJ_pwscf : 0.0000s CPU + io_COL_CUT : 0.0000s CPU + io_DIPOLES : 0.0000s CPU + io_BS : 0.0000s CPU + io_KB_abinit : 0.0000s CPU + io_HF : 0.0000s CPU + io_RT_components : 0.0000s CPU (2 calls, 0.010 msec avg) + io_ELPH : 0.0000s CPU (2 calls, 0.010 msec avg) + io_Double_Grid : 0.0000s CPU + io_COLLISIONS : 0.0000s CPU (3 calls, 0.010 msec avg) + io_WF : 0.0015s CPU + io_KB_pwscf : 0.0023s CPU + io_QINDX : 0.0036s CPU (3 calls, 1.199 msec avg) + bz_samp_indexes : 0.0043s CPU + io_GROT : 0.0089s CPU (3 calls, 2.981 msec avg) + + [05] Game Over & Game summary + ============================= + + 09/25/2020 at 16:40 yambo_kerr @ unimi-XPS-8930 [start] + 09/25/2020 at 16:40 [end] + + + .-ACKNOWLEDGMENT + | + | The users of YAMBO have little formal obligations with respect to + | the YAMBO group (those specified in the GNU General Public + | License, http://www.gnu.org/copyleft/gpl.txt). However, it is + | common practice in the scientific literature, to acknowledge the + | efforts of people that have made the research possible. In this + | spirit, please find below the reference we kindly ask you to use + | in order to acknowledge YAMBO + | + | Many-body perturbation theory calculations using the yambo code + | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, + | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito, + | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini. + | J. Phys.: Condens. Matter 31, 325902 (2019). + | + | Yambo: An ab initio tool for excited state calculations + | A. Marini, C. Hogan, M. Grüning, D. Varsano + | Computer Physics Communications 180, 1392 (2009). + | + + .-Input file (none) + | ElecTemp= 0.025861 eV # Electronic Temperature + | BoseTemp= 0.025861 eV # Bosonic Temperature + | %QptCoord # [KPT] [iku] Q-points coordinates (compatibility) + | % From 09bdd892400d84ce85a9a054b17d846c42022c1e Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 17:07:47 +0200 Subject: [PATCH 04/33] Delete unimi/CH4_db_minimal directory --- unimi/CH4_db_minimal/SAVE/ns.db1 | Bin 379903 -> 0 bytes unimi/CH4_db_minimal/r_setup | 273 ------------------------------- 2 files changed, 273 deletions(-) delete mode 100644 unimi/CH4_db_minimal/SAVE/ns.db1 delete mode 100644 unimi/CH4_db_minimal/r_setup diff --git a/unimi/CH4_db_minimal/SAVE/ns.db1 b/unimi/CH4_db_minimal/SAVE/ns.db1 deleted file mode 100644 index bd0a587b051f1a26cc467fd94444a6d93d927151..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 379903 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Threads total : 1 - Nodes Computing : 1 - Nodes IO : 1 - - Fragmented WFs : yes - CORE databases : . - Additional I/O : . - Communications : . - Input file : (none) - Report file : ./r_setup - Verbose log/report : no - - Precision : SINGLE - - [RD./SAVE//ns.db1]-------------------------------------------------------------- - Bands : 20 - K-points : 1 - G-vectors : 28671 [RL space] - Components : 3695 [wavefunctions] - Symmetries : 48 [spatial+T-rev] - Spinor components : 1 - Spin polarizations : 1 - Temperature : 0.025852 [ev] - Electrons : 8.000000 - WF G-vectors : 3695 - Max atoms/species : 4 - No. of atom species : 2 - Exact exchange fraction in XC : 0.000000 - Exact exchange screening in XC : 0.000000 - Magnetic symmetries : no - - S/N 006623 ---------------------------------------------- v.05.00.00 r.18656 - - - [02] CORE Variables Setup - ========================= - - - [02.01] Unit cells - ================== - - Cell kind : CUB - Atoms in the cell : H C - number of H atoms : 4 - number of C atoms : 1 - Alat factors : 9.448630 9.448630 9.448630 [a.u.] - - Direct lattice volume : 843.5417 [a.u.] - Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ] - A[ 1 ]: 1.000000 0.000000 0.000000 [iru] - 9.448630 0.000000 0.000000 [cc] - A[ 2 ]: 0.000000 1.000000 0.000000 [iru] - 0.000000 9.448630 0.000000 [cc] - A[ 3 ]: 0.000000 0.000000 1.000000 [iru] - 0.000000 0.000000 9.448630 [cc] - - Recip. lattice volume : 0.294058 [a.u.] - Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ] - B[ 1 ]: 1.000000 0.000000 0.000000 [iku] - 0.664984 0.000000 0.000000 [cc] - B[ 2 ]: 0.000000 1.000000 0.000000 [iku] - 0.000000 0.664984 0.000000 [cc] - B[ 3 ]: 0.000000 0.000000 1.000000 [iku] - 0.000000 0.000000 0.664984 [cc] - - [02.02] Symmetries - ================== - - Inversion symmetry : yes - Spatial inversion : no - Inversion index : 25 - K-space Time-reversal : yes - Magnetic symmetries : no - Time-reversal derived K-space symmetries: 25 48 - Group table correct : yes - Symmetries units : [cc] - 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- [S*33]: -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -1.000000 -0.000000 -0.000000 - [S*34]: -0.000000 1.000000 -0.000000 -0.000000 -0.000000 1.000000 -1.000000 -0.000000 -0.000000 - [S*35]: -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 1.000000 -0.000000 -0.000000 - [S*36]: -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000 1.000000 -0.000000 -0.000000 - [S*37]: -0.000000 1.000000 -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 - [S*38]: -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 - [S*39]: -0.000000 -1.000000 -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 - [S*40]: -0.000000 1.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 - [S*41]: -0.000000 -0.000000 1.000000 -0.000000 -1.000000 -0.000000 1.000000 -0.000000 -0.000000 - [S*42]: -0.000000 -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 -0.000000 - [S*43]: -0.000000 -0.000000 -1.000000 -0.000000 1.000000 -0.000000 1.000000 -0.000000 -0.000000 - [S*44]: -0.000000 -0.000000 1.000000 -0.000000 1.000000 -0.000000 -1.000000 -0.000000 -0.000000 - [S*45]: -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 1.000000 -0.000000 - [S*46]: -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 - [S*47]: 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 1.000000 -0.000000 - [S*48]: 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 -1.000000 -0.000000 - - [02.03] Reciprocal space - ======================== - - nG shells : 304 - nG charge : 28671 - nG WFs : 3695 - nC WFs : 3695 - G-vecs. in first 30 shells: [ Number ] - 1 7 19 27 33 57 81 93 123 - 147 171 179 203 251 257 305 341 365 - 389 437 461 485 515 587 619 691 739 - 751 799 847 - ... - Shell energy in first 30 shells: [ mHa ] - 0.00000 221.102 442.203 663.305 884.407 1105.51 1326.61 1768.81 1989.91 - 2211.02 2432.12 2653.22 2874.32 3095.42 3537.63 3758.73 3979.83 4200.93 - 4422.03 4643.14 4864.24 5306.44 5527.54 5748.64 5969.74 6411.95 6633.05 - 7075.25 7296.35 7517.46 - ... - - [02.04] K-grid lattice - ====================== - - Compatible Grid is : 0D - K lattice UC volume : 0.294058 [a.u.] - - IBZ K-points : 1 - BZ K-points : 1 - - K [1] : weight : 1.000000 - : wf components: 3695 - : point-iku : 0.000000 0.000000 0.000000 [iku] - - [02.05] Energies & Occupations - ============================== - - [X] === General === - [X] Electronic Temperature : 0.258606E-1 300.100 [eV K] - [X] Bosonic Temperature : 0.258606E-1 300.100 [eV K] - [X] Finite Temperature mode : yes - [X] El. density : 0.64000E+23 [cm-3] - [X] Fermi Level : -5.580696 [eV] - - [X] === Gaps and Widths === - [X] Conduction Band Min : 5.015940 [eV] - [X] Valence Band Max : -2.030403 [eV] - [X] Filled Bands : 4 - [X] Empty Bands : 5 20 - [X] Direct Gap : 7.046342 [eV] - - - E @ K [1]: [eV] - -9.42903 -2.03041 -2.03040 -2.03040 5.01594 9.42903 9.42903 10.36538 - - [03] Transferred momenta grid - ============================= - - - IBZ Q-points : 1 - BZ Q-points : 1 - - Q [1] : weight : 1.000000 - : point-iku : 0.000000 0.000000 0.000000 [iku] - - Indices for polarization function - Indices: Self-Energy - - [WR./SAVE//ndb.kindx]----------------------------------------------------------- - Fragmentation : no - Polarization last K : 1 - QP states : 1 1 - X grid is uniform : yes - BS scattering : no - COLL scattering : no - - S/N 006623 ---------------------------------------------- v.05.00.00 r.18656 - - - [04] Timing Overview - ==================== - - Clock: global - io_ATMPROJ_pwscf : 0.0000s CPU - io_COL_CUT : 0.0000s CPU - io_DIPOLES : 0.0000s CPU - io_BS : 0.0000s CPU - io_KB_abinit : 0.0000s CPU - io_HF : 0.0000s CPU - io_RT_components : 0.0000s CPU (2 calls, 0.010 msec avg) - io_ELPH : 0.0000s CPU (2 calls, 0.010 msec avg) - io_Double_Grid : 0.0000s CPU - io_COLLISIONS : 0.0000s CPU (3 calls, 0.010 msec avg) - io_WF : 0.0015s CPU - io_KB_pwscf : 0.0023s CPU - io_QINDX : 0.0036s CPU (3 calls, 1.199 msec avg) - bz_samp_indexes : 0.0043s CPU - io_GROT : 0.0089s CPU (3 calls, 2.981 msec avg) - - [05] Game Over & Game summary - ============================= - - 09/25/2020 at 16:40 yambo_kerr @ unimi-XPS-8930 [start] - 09/25/2020 at 16:40 [end] - - - .-ACKNOWLEDGMENT - | - | The users of YAMBO have little formal obligations with respect to - | the YAMBO group (those specified in the GNU General Public - | License, http://www.gnu.org/copyleft/gpl.txt). However, it is - | common practice in the scientific literature, to acknowledge the - | efforts of people that have made the research possible. In this - | spirit, please find below the reference we kindly ask you to use - | in order to acknowledge YAMBO - | - | Many-body perturbation theory calculations using the yambo code - | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, - | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito, - | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini. - | J. Phys.: Condens. Matter 31, 325902 (2019). - | - | Yambo: An ab initio tool for excited state calculations - | A. Marini, C. Hogan, M. Grüning, D. Varsano - | Computer Physics Communications 180, 1392 (2009). - | - - .-Input file (none) - | ElecTemp= 0.025861 eV # Electronic Temperature - | BoseTemp= 0.025861 eV # Bosonic Temperature - | %QptCoord # [KPT] [iku] Q-points coordinates (compatibility) - | % From 6f3e0ea90ef607412d916ece9b0305371bb18efa Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 17:10:59 +0200 Subject: [PATCH 05/33] Add files via upload --- .../CH4_db_minimal/SAVE/ns.db1 | Bin 0 -> 379903 bytes .../CH4_db_minimal/r_setup | 273 ++++++++++++++++++ 2 files changed, 273 insertions(+) create mode 100644 unimi/UMIL_TheoSim_EMolteni/CH4_db_minimal/SAVE/ns.db1 create mode 100644 unimi/UMIL_TheoSim_EMolteni/CH4_db_minimal/r_setup diff --git a/unimi/UMIL_TheoSim_EMolteni/CH4_db_minimal/SAVE/ns.db1 b/unimi/UMIL_TheoSim_EMolteni/CH4_db_minimal/SAVE/ns.db1 new file mode 100644 index 0000000000000000000000000000000000000000..bd0a587b051f1a26cc467fd94444a6d93d927151 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================================================== + + Cores : 1 + Threads per core : 1 + Threads total : 1 + Nodes Computing : 1 + Nodes IO : 1 + + Fragmented WFs : yes + CORE databases : . + Additional I/O : . + Communications : . + Input file : (none) + Report file : ./r_setup + Verbose log/report : no + + Precision : SINGLE + + [RD./SAVE//ns.db1]-------------------------------------------------------------- + Bands : 20 + K-points : 1 + G-vectors : 28671 [RL space] + Components : 3695 [wavefunctions] + Symmetries : 48 [spatial+T-rev] + Spinor components : 1 + Spin polarizations : 1 + Temperature : 0.025852 [ev] + Electrons : 8.000000 + WF G-vectors : 3695 + Max atoms/species : 4 + No. of atom species : 2 + Exact exchange fraction in XC : 0.000000 + Exact exchange screening in XC : 0.000000 + Magnetic symmetries : no + - S/N 006623 ---------------------------------------------- v.05.00.00 r.18656 - + + [02] CORE Variables Setup + ========================= + + + [02.01] Unit cells + ================== + + Cell kind : CUB + Atoms in the cell : H C + number of H atoms : 4 + number of C atoms : 1 + Alat factors : 9.448630 9.448630 9.448630 [a.u.] + + Direct lattice volume : 843.5417 [a.u.] + Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ] + A[ 1 ]: 1.000000 0.000000 0.000000 [iru] + 9.448630 0.000000 0.000000 [cc] + A[ 2 ]: 0.000000 1.000000 0.000000 [iru] + 0.000000 9.448630 0.000000 [cc] + A[ 3 ]: 0.000000 0.000000 1.000000 [iru] + 0.000000 0.000000 9.448630 [cc] + + Recip. lattice volume : 0.294058 [a.u.] + Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ] + B[ 1 ]: 1.000000 0.000000 0.000000 [iku] + 0.664984 0.000000 0.000000 [cc] + B[ 2 ]: 0.000000 1.000000 0.000000 [iku] + 0.000000 0.664984 0.000000 [cc] + B[ 3 ]: 0.000000 0.000000 1.000000 [iku] + 0.000000 0.000000 0.664984 [cc] + + [02.02] Symmetries + ================== + + Inversion symmetry : yes + Spatial inversion : no + Inversion index : 25 + K-space Time-reversal : yes + Magnetic symmetries : no + 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first 30 shells: [ mHa ] + 0.00000 221.102 442.203 663.305 884.407 1105.51 1326.61 1768.81 1989.91 + 2211.02 2432.12 2653.22 2874.32 3095.42 3537.63 3758.73 3979.83 4200.93 + 4422.03 4643.14 4864.24 5306.44 5527.54 5748.64 5969.74 6411.95 6633.05 + 7075.25 7296.35 7517.46 + ... + + [02.04] K-grid lattice + ====================== + + Compatible Grid is : 0D + K lattice UC volume : 0.294058 [a.u.] + + IBZ K-points : 1 + BZ K-points : 1 + + K [1] : weight : 1.000000 + : wf components: 3695 + : point-iku : 0.000000 0.000000 0.000000 [iku] + + [02.05] Energies & Occupations + ============================== + + [X] === General === + [X] Electronic Temperature : 0.258606E-1 300.100 [eV K] + [X] Bosonic Temperature : 0.258606E-1 300.100 [eV K] + [X] Finite Temperature mode : yes + [X] El. density : 0.64000E+23 [cm-3] + [X] Fermi Level : -5.580696 [eV] + + [X] === Gaps and Widths === + [X] Conduction Band Min : 5.015940 [eV] + [X] Valence Band Max : -2.030403 [eV] + [X] Filled Bands : 4 + [X] Empty Bands : 5 20 + [X] Direct Gap : 7.046342 [eV] + + + E @ K [1]: [eV] + -9.42903 -2.03041 -2.03040 -2.03040 5.01594 9.42903 9.42903 10.36538 + + [03] Transferred momenta grid + ============================= + + + IBZ Q-points : 1 + BZ Q-points : 1 + + Q [1] : weight : 1.000000 + : point-iku : 0.000000 0.000000 0.000000 [iku] + + Indices for polarization function + Indices: Self-Energy + + [WR./SAVE//ndb.kindx]----------------------------------------------------------- + Fragmentation : no + Polarization last K : 1 + QP states : 1 1 + X grid is uniform : yes + BS scattering : no + COLL scattering : no + - S/N 006623 ---------------------------------------------- v.05.00.00 r.18656 - + + [04] Timing Overview + ==================== + + Clock: global + io_ATMPROJ_pwscf : 0.0000s CPU + io_COL_CUT : 0.0000s CPU + io_DIPOLES : 0.0000s CPU + io_BS : 0.0000s CPU + io_KB_abinit : 0.0000s CPU + io_HF : 0.0000s CPU + io_RT_components : 0.0000s CPU (2 calls, 0.010 msec avg) + io_ELPH : 0.0000s CPU (2 calls, 0.010 msec avg) + io_Double_Grid : 0.0000s CPU + io_COLLISIONS : 0.0000s CPU (3 calls, 0.010 msec avg) + io_WF : 0.0015s CPU + io_KB_pwscf : 0.0023s CPU + io_QINDX : 0.0036s CPU (3 calls, 1.199 msec avg) + bz_samp_indexes : 0.0043s CPU + io_GROT : 0.0089s CPU (3 calls, 2.981 msec avg) + + [05] Game Over & Game summary + ============================= + + 09/25/2020 at 16:40 yambo_kerr @ unimi-XPS-8930 [start] + 09/25/2020 at 16:40 [end] + + + .-ACKNOWLEDGMENT + | + | The users of YAMBO have little formal obligations with respect to + | the YAMBO group (those specified in the GNU General Public + | License, http://www.gnu.org/copyleft/gpl.txt). However, it is + | common practice in the scientific literature, to acknowledge the + | efforts of people that have made the research possible. In this + | spirit, please find below the reference we kindly ask you to use + | in order to acknowledge YAMBO + | + | Many-body perturbation theory calculations using the yambo code + | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, + | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito, + | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini. + | J. Phys.: Condens. Matter 31, 325902 (2019). + | + | Yambo: An ab initio tool for excited state calculations + | A. Marini, C. Hogan, M. Grüning, D. Varsano + | Computer Physics Communications 180, 1392 (2009). + | + + .-Input file (none) + | ElecTemp= 0.025861 eV # Electronic Temperature + | BoseTemp= 0.025861 eV # Bosonic Temperature + | %QptCoord # [KPT] [iku] Q-points coordinates (compatibility) + | % From a20c34b0ad95250de4b3d659a22cf5c3537bd931 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 17:16:24 +0200 Subject: [PATCH 06/33] Create README_EMolteni.md --- unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md | 10 ++++++++++ 1 file changed, 10 insertions(+) create mode 100644 unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md new file mode 100644 index 00000000..32430476 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -0,0 +1,10 @@ +This repo contains the contributions related to E. Molteni's MDMC internship work +on adding functionalities to some NOMAD parsers for electronic structure codes. + +In particular: + +parser.py: modified NOMAD Yambo parser where I have fixed an issue about a mismatch between +total number of coordinates and total number of atoms. + +/CH4_db_minimal: test folder for the NOMAD electronic-parsers/test/data/yambo folder, +for the above-mentioned implementation regarding atom coordinates From 1d9345d71f16e6ce28323aa7685240d1d73476b4 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 17:20:34 +0200 Subject: [PATCH 07/33] Update README_EMolteni.md --- unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md index 32430476..f58c985e 100644 --- a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -6,5 +6,11 @@ In particular: parser.py: modified NOMAD Yambo parser where I have fixed an issue about a mismatch between total number of coordinates and total number of atoms. -/CH4_db_minimal: test folder for the NOMAD electronic-parsers/test/data/yambo folder, +/CH4_db_minimal: (from https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo) +test folder for the NOMAD electronic-parsers/test/data/yambo folder, for the above-mentioned implementation regarding atom coordinates + +test_yamboparser.py: (from https://github.com/emolteni/electronic-parsers/tree/develop/tests) +file for running all the NOMAD yambo tests present in https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo, +where I have added the part regarding our test folder /CH4_db_minimal + From df4c17ea2ba401a611cc55de28352459c0ee683a Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 17:21:09 +0200 Subject: [PATCH 08/33] Add files via upload --- .../UMIL_TheoSim_EMolteni/test_yamboparser.py | 232 ++++++++++++++++++ 1 file changed, 232 insertions(+) create mode 100644 unimi/UMIL_TheoSim_EMolteni/test_yamboparser.py diff --git a/unimi/UMIL_TheoSim_EMolteni/test_yamboparser.py b/unimi/UMIL_TheoSim_EMolteni/test_yamboparser.py new file mode 100644 index 00000000..ce5daeb6 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/test_yamboparser.py @@ -0,0 +1,232 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# + +import pytest +import numpy as np + +from nomad.datamodel import EntryArchive +from electronicparsers.yambo import YamboParser + + +def approx(value, abs=0, rel=1e-6): + return pytest.approx(value, abs=abs, rel=rel) + + +@pytest.fixture(scope='module') +def parser(): + return YamboParser() + + +def test_0(parser): + archive = EntryArchive() + parser.parse('tests/data/yambo/hBN/r_setup', archive, None) + + run = archive.run[-1] + assert run.program.version == '5.0.4 Revision 19598' + assert run.program.x_yambo_hash == '20b2ffa04' + assert run.x_yambo_threads_per_core == 1 + assert run.x_yambo_fragmented_wfs + + system = run.system[0] + assert system.atoms.positions[2][1].magnitude == approx(-7.20417507e-11) + assert system.atoms.labels[3] == 'N' + assert system.atoms.lattice_vectors[0][1].magnitude == approx(-1.24779986e-10) + + calc = run.calculation[0] + assert calc.energy.fermi.magnitude == approx(8.18834506e-19) + assert calc.energy.lowest_unoccupied.magnitude == approx(6.21331789e-19) + assert calc.x_yambo_electronic_density == approx(0.46037e24) + assert not calc.x_yambo_finite_temperature_mode + assert calc.x_yambo_filled_bands[1] == 8 + assert calc.x_yambo_direct_gap.magnitude == approx(6.87318075e-19) + eigenvalues = calc.eigenvalues[0] + assert eigenvalues.kpoints[6][1] == approx(-0.49999997) + assert eigenvalues.energies[0][6][7].magnitude == approx(2.76666665e-20) + + +def test_1(parser): + archive = EntryArchive() + parser.parse( + 'tests/data/yambo/hBN/r-10b_1Ry_HF_and_locXC_gw0_em1d_ppa', archive, None + ) + + run = archive.run[-1] + method = run.method + assert len(method) == 5 + assert ( + method[0] + .x_yambo_transferred_momenta[0] + .x_yambo_input[0] + .x_yambo_parameters['Sigma scattering'] + == 'yes' + ) + assert ( + method[1].x_yambo_dipoles[0].x_yambo_input[0].x_yambo_file + == './SAVE//ns.kb_pp_pwscf' + ) + assert method[1].x_yambo_dipoles[0].x_yambo_input[0].x_yambo_sn == '009327' + assert ( + method[1] + .x_yambo_dipoles[0] + .x_yambo_output[0] + .x_yambo_parameters['Fragmentation'] + == 'yes' + ) + assert method[2].x_yambo_dynamic_dielectric_matrix[0].x_yambo_output[ + 0 + ].x_yambo_parameters['BZ Q point size factor'] == approx(1.0) + assert ( + method[3] + .x_yambo_local_xc_nonlocal_fock[0] + .x_yambo_output[0] + .x_yambo_parameters['RL vectors'] + == 1491 + ) + assert method[4].x_yambo_dyson[0].x_yambo_input[0].x_yambo_parameters[ + 'X poles' + ] == approx(100.0) + assert ( + method[4].x_yambo_dyson[1].x_yambo_output[0].x_yambo_parameters['GW solver'] + == 'Newton' + ) + ddm = method[2].x_yambo_dynamic_dielectric_matrix[0] + assert ddm.x_yambo_output[0].x_yambo_file == './10b_1Ry//ndb.pp' + assert ddm.x_yambo_mesh_size[2] == 27 + assert len(ddm.x_yambo_fragment) == 14 + assert np.shape(ddm.x_yambo_fragment[2].x_yambo_X_Q) == (2, 5, 5, 2) + assert method[3].x_yambo_local_xc_nonlocal_fock[0].x_yambo_mesh_size[1] == 18 + assert method[3].x_yambo_local_xc_nonlocal_fock[0].x_yambo_plane_waves_vxc == 3187 + + calc = run.calculation + assert calc[0].x_yambo_bosonic_temperature == approx(0.0) + assert calc[0].energy.fermi.magnitude == approx(8.18834506e-19) + assert calc[0].energy.lowest_unoccupied.magnitude == approx(6.21331789e-19) + assert calc[0].x_yambo_filled_bands[1] == 8 + + assert calc[1].energy.xc.value.magnitude == approx(-3.16453858e-17) + assert calc[1].x_yambo_local_xc_nonlocal_fock_bandenergies[0].x_yambo_sx[0][0][ + 1 + ].magnitude == approx(-8.87037934e-19) + assert calc[1].x_yambo_local_xc_nonlocal_fock_bandenergies[0].x_yambo_vxc[0][0][ + 0 + ].magnitude == approx(-2.58066631e-18) + + assert calc[2].eigenvalues[0].kpoints[-1][1] == approx(-0.5) + assert calc[2].eigenvalues[0].qp_linearization_prefactor[0][0][1] == approx( + 0.8320594 + ) + assert calc[2].eigenvalues[0].value_qp[0][0][0].magnitude == approx(-1.56952554e-19) + assert calc[2].eigenvalues[0].value_ks[0][0][0].magnitude == approx(-6.59862623e-20) + + +def test_2(parser): + archive = EntryArchive() + parser.parse('tests/data/yambo/Aluminum/r-01_Lifetimes_em1d_life', archive, None) + + run = archive.run[-1] + assert run.program.version == '4.4.0 Revision 148' + assert run.program.x_yambo_build == 'MPI+SLK+OpenMP' + assert run.x_yambo_threads_tot == 1 + assert run.x_yambo_io_nodes == 1 + assert run.x_yambo_additional_io == '.' + assert run.x_yambo_job_string == '01_Lifetimes' + assert run.x_yambo_input.x_yambo_file == './SAVE//ns.db1' + assert run.x_yambo_input.x_yambo_parameters['Electrons'] == approx(3.0) + assert run.x_yambo_input.x_yambo_sn == '009108' + + calc = run.calculation + assert len(calc) == 1 + assert calc[0].energy.fermi.magnitude == approx(1.34005621e-18) + assert calc[0].energy.highest_occupied.magnitude == approx(1.34005621e-18) + assert calc[0].x_yambo_electronic_temperature.magnitude == approx(300.1) + assert calc[0].x_yambo_finite_temperature_mode + assert calc[0].x_yambo_filled_bands[1] == 1 + assert calc[0].x_yambo_empty_bands[0] == 4 + eigenvalues = calc[0].eigenvalues[0] + assert eigenvalues.kpoints[24][2] == approx(-0.5) + assert eigenvalues.kpoints_weights[4] == approx(0.0078) + assert eigenvalues.energies[0][16][9].magnitude == approx(4.20775484e-18) + + +def test_3(parser): + archive = EntryArchive() + parser.parse( + 'tests/data/yambo/GaSb/r-02_GW_em1d_ppa_HF_and_locXC_gw0', archive, None + ) + + method = archive.run[-1].method + assert len(method) == 4 + assert ( + method[0] + .x_yambo_transferred_momenta[0] + .x_yambo_input[0] + .x_yambo_parameters['QP states'] + == '1 29' + ) + assert method[2].x_yambo_bare_xc[0].x_yambo_output[0].x_yambo_parameters[ + 'Bosonic Temperature' + ] == approx(0.0) + + calc = archive.run[-1].calculation + assert len(calc) == 3 + assert calc[0].x_yambo_indirect_gaps[1].magnitude == approx(5.72851847e-19) + assert calc[0].eigenvalues[0].energies[0][18][5].magnitude == approx(-4.1855743e-19) + assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_dft[0][0][ + 4 + ].magnitude == approx(-1.57994179e-18) + assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_hf[0][0][ + 7 + ].magnitude == approx(-8.34041085e-19) + assert calc[1].x_yambo_filled_bands[1] == 8 + assert calc[1].x_yambo_direct_gaps[0].magnitude == approx(1.96538367e-19) + assert calc[2].eigenvalues[0].qp_linearization_prefactor[0][0][2] == approx(0.8) + assert calc[2].eigenvalues[0].value_qp[0][0][5].magnitude == approx(1.13754541e-19) + assert calc[2].eigenvalues[0].value_ks[0][0][1].magnitude == approx(0.0) + + +def test_4(parser): + archive = EntryArchive() + parser.parse( + 'tests/data/yambo/LiF/r-02_QP_PPA_em1d_ppa_HF_and_locXC_gw0', archive, None + ) + + calc = archive.run[-1].calculation + assert len(calc) == 3 + assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_hf[0][8][ + 3 + ].magnitude == approx(-1.02367551e-18) + assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_dft[0][3][ + 1 + ].magnitude == approx(-3.58760674e-18) + assert calc[2].eigenvalues[0].qp_linearization_prefactor[0][2][2] == approx(0.89) + assert calc[2].eigenvalues[0].value_qp[0][5][1].magnitude == approx(-5.68772705e-19) + assert calc[2].eigenvalues[0].value_ks[0][-1][3].magnitude == approx(2.36641489e-18) + +def test_5(parser): + archive = EntryArchive() + parser.parse( + 'tests/data/yambo/CH4_db_minimal/r_setup', archive, None + ) + run = archive.run[-1] + system = run.system + assert run.x_yambo_input.x_yambo_file == './SAVE//ns.db1' + assert system[0].atoms.positions[0][0] == approx(0.67500) + assert x_yambo_parameters[0].x_yambo_max_atoms_species[0] == 4 + assert x_yambo_parameters[0].x_yambo_n_atom_species[0] == 4 + assert x_yambo_parameters[0].x_yambo_n_atom_species[1] == 1 + From 7f06749f96c4d19428754c7249e8ea4bb5360d80 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 17:22:33 +0200 Subject: [PATCH 09/33] Delete unimi/README_EMolteni.md --- unimi/README_EMolteni.md | 8 -------- 1 file changed, 8 deletions(-) delete mode 100644 unimi/README_EMolteni.md diff --git a/unimi/README_EMolteni.md b/unimi/README_EMolteni.md deleted file mode 100644 index 5c9d1f44..00000000 --- a/unimi/README_EMolteni.md +++ /dev/null @@ -1,8 +0,0 @@ -This repo contains the contributions related to E. Molteni's MDMC internship work on adding functionalities to some NOMAD parsers for electronic structure codes. - -In particular: - -parser.py: modified NOMAD Yambo parser where I have fixed an issue about a mismatch between total number of coordinates and total number of atoms. - -/CH4_db_minimal: test folder for the NOMAD electronic-parsers/test/data/yambo folder, for the above-mentioned implementation regarding atom coordinates - From 481bf3ea9b225979f0ee1dcb6fb6bb7dc12a0397 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 17:23:35 +0200 Subject: [PATCH 10/33] Update README_EMolteni.md --- unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md index f58c985e..e0665271 100644 --- a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -3,14 +3,15 @@ on adding functionalities to some NOMAD parsers for electronic structure codes. In particular: -parser.py: modified NOMAD Yambo parser where I have fixed an issue about a mismatch between +parser.py (from https://github.com/emolteni/electronic-parsers/tree/develop/electronicparsers/yambo): +modified NOMAD Yambo parser where I have fixed an issue about a mismatch between total number of coordinates and total number of atoms. -/CH4_db_minimal: (from https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo) +/CH4_db_minimal (from https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo): test folder for the NOMAD electronic-parsers/test/data/yambo folder, for the above-mentioned implementation regarding atom coordinates -test_yamboparser.py: (from https://github.com/emolteni/electronic-parsers/tree/develop/tests) +test_yamboparser.py (from https://github.com/emolteni/electronic-parsers/tree/develop/tests): file for running all the NOMAD yambo tests present in https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo, where I have added the part regarding our test folder /CH4_db_minimal From a65ce8a9d817996d5961ec5df10c980f1adab547 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 29 Apr 2025 17:24:14 +0200 Subject: [PATCH 11/33] Add files via upload --- unimi/UMIL_TheoSim_EMolteni/parser.py | 968 ++++++++++++++++++++++++++ 1 file changed, 968 insertions(+) create mode 100644 unimi/UMIL_TheoSim_EMolteni/parser.py diff --git a/unimi/UMIL_TheoSim_EMolteni/parser.py b/unimi/UMIL_TheoSim_EMolteni/parser.py new file mode 100644 index 00000000..2e0551b8 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/parser.py @@ -0,0 +1,968 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. +# See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +import os +import numpy as np +import logging +from datetime import datetime +from netCDF4 import Dataset # pylint: disable=no-name-in-module +from ase.data import chemical_symbols + +from nomad.parsing.file_parser import TextParser, Quantity, FileParser +from nomad.units import ureg +from runschema.run import Run, Program, TimeRun +from runschema.system import System, Atoms +from runschema.method import Method +from runschema.calculation import Calculation, Energy, EnergyEntry, BandEnergies +from .metainfo.yambo import ( + x_yambo_dipoles, + x_yambo_dynamic_dielectric_matrix_fragment, + x_yambo_io, + x_yambo_dynamic_dielectric_matrix, + x_yambo_local_xc_nonlocal_fock, + x_yambo_dyson, + x_yambo_local_xc_nonlocal_fock_bandenergies, + x_yambo_bare_xc, + x_yambo_bare_xc_bandenergies, + x_yambo_module, + x_yambo_transferred_momenta, +) + + +class MainfileParser(TextParser): + def __init__(self): + super().__init__() + + def init_quantities(self): + re_f = r'[-+]*\d*\.\d+[Ee]*[-+]*\d*' + + + + + io_quantities = [ + + Quantity( + 'key_value', + r'([A-Z\d].+?)(?:\(.+\)|\[.+\]| |)(:.+?)(?:\[|\n)', + str_operation=lambda x: [v.strip() for v in x.split(':')], + repeats=True, + ), + Quantity('file', r'\[(?:RD|WR)(.+?)\]', dtype=str), + Quantity('sn', r'- S/N *(\d+)', dtype=str), + ] + + energies_quantities = [ + Quantity( + 'fermi', rf'Fermi Level.+?: +({re_f})', dtype=np.float64, unit=ureg.eV + ), + Quantity( + 'conduction', + rf'Conduction Band Min +: +({re_f})', + dtpye=np.float64, + unit=ureg.eV, + ), + Quantity( + 'valence', + rf'Valence Band Max +: +({re_f})', + dtpye=np.float64, + unit=ureg.eV, + ), + Quantity( + 'valence_conduction', + rf'VBM / CBm +\[ev\]: +({re_f}) +({re_f})', + dtpye=np.dtype(np.float64), + unit=ureg.eV, + ), + Quantity( + 'x_yambo_filled_bands', + r'Filled Bands +: +(\d+)', + dtype=np.int32, + str_operation=lambda x: [1, int(x)], + ), + Quantity( + 'x_yambo_empty_bands', + r'Empty Bands +: +([\d ]+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'x_yambo_electronic_temperature', + rf'Electronic Temp.+?: +{re_f} +({re_f})', + dtype=np.float64, + unit=ureg.kelvin, + ), + Quantity( + 'x_yambo_bosonic_temperature', + rf'Bosonic +Temp.+?: +{re_f} +({re_f})', + dtype=np.float64, + unit=ureg.kelvin, + ), + Quantity( + 'x_yambo_finite_temperature_mode', + r'Finite Temperature mode: +(\S+)', + str_operation=lambda x: x == 'yes', + ), + Quantity( + 'x_yambo_electronic_density', + rf'El\. density.+?: +(.+?)(?:\[|\n)', + str_operation=lambda x: x.strip().split()[-1], + dtype=np.float64, + ), + Quantity( + 'states_summary', + r'States summary +: Full +Metallic +Empty\s+(.+)', + str_operation=lambda x: [v.split('-') for v in x.strip().split()], + ), + Quantity( + 'x_yambo_indirect_gaps', + rf'Indirect Gaps.+?: +({re_f}) +({re_f})', + dtype=np.dtype(np.float64), + unit=ureg.eV, + ), + Quantity( + 'x_yambo_direct_gaps', + rf'Direct Gaps.+?: +({re_f}) +({re_f})', + dtype=np.dtype(np.float64), + unit=ureg.eV, + ), + Quantity( + 'x_yambo_indirect_gap', + rf'Indirect Gap.+?: +({re_f})', + dtype=np.float64, + unit=ureg.eV, + ), + Quantity( + 'x_yambo_direct_gap', + rf'Direct Gap.+?: +({re_f})', + dtype=np.float64, + unit=ureg.eV, + ), + Quantity( + 'x_yambo_direct_gap_kpoint', + r'Direct Gap localized at k-point.+?: +(\d+)', + dtype=np.int32, + ), + Quantity( + 'x_yambo_indirect_gap_kpoints', + r'Indirect Gap between k-points.+?: +(\d+) +(\d+)', + dtype=np.int32, + ), + ] + + +### +# def rescaled_simulation_cell(self, simulation_cell, alat_factors): +# rescaled_simulation_cell = np.zeros((3,3)) +# for i in range(0, 3): +# for j in range(0, 3): +# rescaled_simulation_cell[i][j] = simulation_cell[i][j] * alat_factors[i] +# return rescaled_simulation_cell +### + + qp_properties_quantity = Quantity( + 'qp_properties', + r'QP properties and I/O([\s\S]+? S/N \d+.+)', + sub_parser=TextParser( + quantities=[ + Quantity( + 'qp_energy', + r'(QP \[eV\] @ K[\s\S]+?)\n *\n', + repeats=True, + sub_parser=TextParser( + quantities=[ + Quantity( + 'band', + rf'B= *(\d+) Eo= *({re_f}) E= *({re_f}) E-Eo= *({re_f}) ' + rf'Re\(Z\)= *({re_f}) Im\(Z\)= *({re_f}) nlXC= *({re_f}) lXC= *({re_f}) So= *({re_f})', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'kpoint', + r'K *\[\d+\].+?\: *(.+)', + dtype=np.dtype(np.float64), + ), + ] + ), + ), + Quantity( + 'output', + r'(\[WR.+?\.QP\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ) + + module_quantities = [ + Quantity( + 'dipoles', + r'Dipoles *\n([\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'input', + r'(\[RD.+?\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'output', + r'(\[WR.+?\.dipoles\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ), + Quantity( + 'local_xc_nonlocal_fock', + r'Local Exchange-Correlation \+ Non-Local Fock([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + Quantity( + 'output', + r'(\[WR.+?\.HF_and_locXC\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'x_yambo_plane_waves_vxc', + r'\[VXC\] Plane waves : *(\d+)', + dtype=np.int32, + ), + Quantity( + 'x_yambo_plane_waves_exs', + r'\[EXS\] Plane waves : *(\d+)', + dtype=np.int32, + ), + Quantity( + 'x_yambo_mesh_size', + r'Mesh size: *(\d+) *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'energy_xc', + rf'E_xc *: *({re_f}) \[Ha\]', + dtype=np.float64, + unit='hartree', + ), + Quantity( + 'corrections', + r'Corrections @ K \[\d+\] *: *\[eV\]([\s\S]+?)\n *\n', + repeats=True, + sub_parser=TextParser( + quantities=[ + Quantity( + 'band', + rf'\<\d+\|nlXC\|\d+\> *= *({re_f}) *{re_f} \<\d+\|lXC\|\d+\> *= *({re_f}) *{re_f}', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'band_sp', + rf'\<\d+\((?:up|dn)\)\|nlXC\|\d+\((?:up|dn)\)\> *= *({re_f}) *{re_f} ' + rf'\<\d+\((?:up|dn)\)\|lXC\|\d+\((?:up|dn)\)\> *= *({re_f}) *{re_f}', + repeats=True, + dtype=np.dtype(np.float64), + ), + ] + ), + ), + Quantity( + 'hf_occupations', + r'Hartree-Fock occupations report([\s\S]+?)(?:\n *\[\d+|\Z)', + sub_parser=TextParser(quantities=energies_quantities), + ), + ] + ), + ), + # TODO add support for em1d + Quantity( + 'dynamic_dielectric_matrix', + r'Dynamic.+?Dielectric Matrix([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + Quantity( + 'output', + r'(\[WR.+?(?:pp|em1d|dip_iR_and_P)\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'x_yambo_mesh_size', + r'Mesh size: *(\d+) *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + ] + ), + ), + Quantity( + 'bare_xc', + r'Bare local and non-local Exchange-Correlation([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + Quantity( + 'output', + r'(\[WR.+?\.HF_and_locXC\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'xc_hf_dft', + r'XC HF and DFT \[eV\]([\s\S]+?)\n *\n', + repeats=True, + sub_parser=TextParser( + quantities=[ + Quantity( + 'band', + rf'\<\d+\|HF\|\d+\> *= *({re_f}) *{re_f} *\<\d+\|DFT\|\d+\> *= *({re_f}) *{re_f}', + repeats=True, + dtype=np.dtype(np.float64), + ) + ] + ), + ), + Quantity( + 'hf_occupations', + r'HF occupations report([\s\S]+?Direct Gaps.+)', + sub_parser=TextParser(quantities=energies_quantities), + ), + ] + ), + ), + Quantity( + 'dyson', + r'Dyson equation: Newton solver([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + qp_properties_quantity, + Quantity( + 'g0w0', + r'G0W0([\s\S]+?\n *\[\d+\.\d+\])', + sub_parser=TextParser( + quantities=[ + Quantity( + 'x_yambo_bands_range', + r'Bands range *: *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'x_yambo_g_damping', + rf'G damping.+?: *({re_f})', + dtype=np.float64, + ), + Quantity( + 'x_yambo_mesh_size', + r'Mesh size: *(\d+) *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'input', + r'(\[RD.+?\.pp\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ), + ] + ), + ), + ] + + self._quantities = [ + Quantity( + 'version', r'Version ([\d.]+ Revision \d+)', flatten=False, dtype=str + ), + Quantity('hash', r'Hash (\S+)', dtype=str), + Quantity('build', r'(\S+) Build', dtype=str), + Quantity( + 'date_start', + r' (\d\d/\d\d/\d\d\d\d) at (\d\d:\d\d) YAMBO @ .+', + flatten=False, + dtype=str, + ), + Quantity( + 'cpu_files_io', + r'((?:Cores |CPU structure)[\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'parameters', + r'([A-Z][\w/ ]+).*?(?: is | in |: ) *(\S+)', + repeats=True, + str_operation=lambda x: [ + v.strip() for v in x.rsplit(' ', 1) + ], + ), + Quantity( + 'input', + r'( \[RD.+[\s\S]+?- S/N \d+.+)', + repeats=False, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ), + Quantity( + 'core_variables_setup', + r'(CORE Variables Setup[\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'energies_occupations', + r'Energies.+?& Occupations([\s\S]+?)(?:\[0|\Z)', + sub_parser=TextParser( + quantities=energies_quantities + + [ + Quantity( + 'eigenenergies', + rf'Energy unit is electronVolt \[eV\]([\s\S]+E *{re_f} *{re_f} *{re_f}.+)', + sub_parser=TextParser( + quantities=[ + Quantity( + 'energies', + rf'\n *E *({re_f} .+)', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'kpoints', + rf'({re_f} *{re_f} *{re_f}) \(rlu\)', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'kpoints_weights', + rf'weight +({re_f})', + repeats=True, + dtype=np.float64, + ), + ] + ), + ) + ] + ), + ) + ] + ), + ), + Quantity( + 'transferred_momenta', + r'Transferred momenta grid([\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'input', + r'( \[RD.+[\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'qpoints', + rf'Q \[\d+\] *: *({re_f}) *({re_f}) *({re_f}) *\(iku\) \* weight *({re_f})', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'module', + r'((?:Dipoles *\n|Dynamic Dielectric|Dyson|Bare local|Local Exchange)[\s\S]+?\n *\[\d+\.\d+\])', + repeats=True, + sub_parser=TextParser(quantities=module_quantities), + ), + qp_properties_quantity, + ] + ), + ), + Quantity( + 'module', + r'((?:Dipoles *\n|Dynamic.+?Dielectric|Dyson|Bare local|Local Exchange)[\s\S]+?\n *\[\d+\])', + repeats=True, + sub_parser=TextParser(quantities=module_quantities), + ), + Quantity( + 'io', + r'(Version [\s\S]+?)(Unit cells [\s\S]+?)', + repeats=False, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + + + +class NetCDFParser(FileParser): + def __init__(self): + super().__init__() + + def init_parameters(self): + self._keys = [] + + @property + def netcdf_file(self): + if self._file_handler is None: + try: + self._file_handler = Dataset(self.mainfile) + except Exception: + self.logger.warning('Error loading file.') + + return self._file_handler + + def parse(self, key=None): + self._results = dict() if self._results is None else self._results + if self.netcdf_file is None: + return + + self._keys = list(self.netcdf_file.variables.keys()) + for netcdf_variable in self._keys: + self._results[netcdf_variable] = self.netcdf_file.variables[ + netcdf_variable + ][:].data + + +class InputParser(TextParser): + def __init__(self): + super().__init__() + + def init_quantities(self): + def str_to_key_block(val_in): + val = val_in.strip().split('\n') + return val[0].strip(), [ + np.array(v.split('#')[0].split('|')[:-1], dtype=np.float64) + for v in val[1:] + ] + + self._quantities = [ + Quantity('key_value', r'\n *(\w+) *= *(.+) *#*', repeats=True), + Quantity( + 'key_block', + r'\n *\% *(\w+)([\s\S]+?)\%', + repeats=True, + str_operation=str_to_key_block, + ), + ] + + +class YamboParser: + def __init__(self): + self.mainfile_parser = MainfileParser() + self.input_parser = InputParser() + self.netcdf_parser = NetCDFParser() + self.metainfo_map = { + 'cpu': 'cores', + 'threads': 'threads_per_core', + 'threads_tot': 'threads_total', + 'io_nodes': 'nodes_io', + } + self._module = None + + def init_parser(self): + self.mainfile_parser.mainfile = self.filepath + self._module = None + + def parse_method(self, source, target=None): + if source is None: + return + + if target is None: + method = Method() + self.archive.run[-1].method.append(method) + else: + method = target + + section = self._module() + section_def = method.m_def.all_sub_sections_by_section.get(self._module.m_def)[ + 0 + ] + method.m_add_sub_section(section_def, section) + + for input in source.get('input', []): + parameters = {key.strip(): val for key, val in input.get('key_value', [])} + x_yambo_input = x_yambo_io() + section.x_yambo_input.append(x_yambo_input) + x_yambo_input.x_yambo_file = input.file + x_yambo_input.x_yambo_sn = input.sn + x_yambo_input.x_yambo_parameters = parameters + + for output in source.get('output', []): + parameters = {key.strip(): val for key, val in output.get('key_value', [])} + x_yambo_output = x_yambo_io() + section.x_yambo_output.append(x_yambo_output) + x_yambo_output.x_yambo_file = output.file + x_yambo_output.x_yambo_sn = output.sn + x_yambo_output.x_yambo_parameters = parameters + + for key, val in source.items(): + if key.startswith('x_yambo'): + setattr(section, key, val) + + def parse_calculation(self, source, target=None): + if source is None: + return + + if target is None: + calc = Calculation() + self.archive.run[-1].calculation.append(calc) + else: + calc = target + valence_conduction = source.get( + 'valence_conduction', + [source.get('valence', 0.0), source.get('conduction', 0.0)], + ) + + + + calc.energy = Energy( + fermi=source.get('fermi', 0.0), + highest_occupied=valence_conduction[0], + lowest_unoccupied=valence_conduction[1], + ) + + states = source.states_summary + if states is not None: + calc.x_yambo_filled_bands = [int(s) for s in states[0]] + calc.x_yambo_empty_bands = [int(s) for s in states[-1]] + + if self.netcdf_parser.EIGENVALUES is not None: + eigenvalues = BandEnergies() + calc.eigenvalues.append(eigenvalues) + eigenvalues.kpoints = np.transpose(self.netcdf_parser.get('K-POINTS')) + eigenvalues.energies = self.netcdf_parser.EIGENVALUES * ureg.eV + + elif source.eigenenergies is not None: + eigenvalues = BandEnergies() + calc.eigenvalues.append(eigenvalues) + eigenvalues.kpoints = source.eigenenergies.kpoints + eigenvalues.kpoints_weights = source.eigenenergies.kpoints_weights + # TODO deal with spin polarized data + energies = source.eigenenergies.energies + eigenvalues.energies = ( + np.reshape( + energies, + ( + 1, + len(eigenvalues.kpoints), + np.size(energies) // len(eigenvalues.kpoints), + ), + ) + * ureg.eV + ) + + if ( + self.netcdf_parser.QP_E_Eo_Z is not None + or self.netcdf_parser.QP_E is not None + ): + gw_band_energies = BandEnergies() + calc.eigenvalues.append(gw_band_energies) + n_spin = self.netcdf_parser.QP_table.shape[1] // 2 + gw_band_energies.kpoints = self.netcdf_parser.QP_kpts.T + if self.netcdf_parser.QP_E_Eo_Z is not None: + qp_energy, bare_energy, z = self.netcdf_parser.QP_E_Eo_Z[0].T + else: + qp_energy = self.netcdf_parser.QP_E.T[0] + bare_energy = self.netcdf_parser.QP_Eo + z = self.netcdf_parser.QP_Z.T[0] + # TODO verify if indeed energies are only for one kpoint + shape = (n_spin, 1, len(qp_energy) // n_spin) + gw_band_energies.value_qp = np.reshape(qp_energy, shape) * ureg.hartree + gw_band_energies.value_ks = np.reshape(bare_energy, shape) * ureg.hartree + gw_band_energies.qp_linearization_prefactor = np.reshape(z, shape) + + elif source.qp_energy is not None: + gw_band_energies = BandEnergies() + calc.eigenvalues.append(gw_band_energies) + qp_energy = source.qp_energy + gw_band_energies.kpoints = [q.kpoint for q in qp_energy] + energies = np.transpose([q.band for q in qp_energy]) + qp_energy = energies[2].T + gw_band_energies.value_qp = ( + np.reshape(qp_energy, (1, *np.shape(qp_energy))) * ureg.eV + ) + gw_band_energies.value_ks = ( + np.reshape(energies[1].T, (1, *np.shape(qp_energy))) * ureg.eV + ) + gw_band_energies.qp_linearization_prefactor = np.reshape( + energies[4].T, (1, *np.shape(qp_energy)) + ) + + if self.netcdf_parser.Sx_Vxc is not None or self.netcdf_parser.Sx is not None: + n_spin = self.netcdf_parser.QP_table.shape[1] // 2 + if calc.eigenvalues: + gw_band_energies = calc.eigenvalues[-1] + else: + gw_band_energies = BandEnergies() + calc.eigenvalues.append(gw_band_energies) + if self.netcdf_parser.Sx_Vxc is not None: + if self.netcdf_parser.Sx_Vxc.shape[0] % 8 == 0: + qp = self.netcdf_parser.Sx_Vxc.reshape(-1, 8).T + sx, vxc = qp[4], qp[6] + else: + qp = self.netcdf_parser.Sx_Vxc.reshape(-1, 7).T + sx, vxc = qp[3], qp[5] + else: + sx = self.netcdf_parser.Sx.T[0] + vxc = self.netcdf_parser.Vxc.T[0] + shape = (n_spin, 1, len(sx) // n_spin) + gw_band_energies.value_exchange = np.reshape(sx, shape) + gw_band_energies.value_xc_potential = np.reshape(vxc, shape) + + for key, val in source.items(): + if key.startswith('x_yambo') and val is not None: + setattr(calc, key, val) + + return calc + + def parse_input(self): + if self.mainfile_parser.cpu_files_io.input is None: + return + + run = self.archive.run[-1] + + # read structure data from netcdf input file + self.netcdf_parser.mainfile = os.path.join( + self.maindir, self.mainfile_parser.cpu_files_io.input.file + ) + if self.netcdf_parser.mainfile is not None: + system = System() + run.system.append(system) + positions = self.netcdf_parser.get('ATOM_POS', []) + max_n_atoms = self.netcdf_parser.get('MAX_ATOMS') + n_atoms = self.netcdf_parser.N_ATOMS + atom_numbers = np.hstack( + [ + [self.netcdf_parser.atomic_numbers[int(n)]] * int(n_atoms[int(n)]) + for n in range(len(n_atoms)) + ] + ) + +# we define the process_and_select function within the parse_input function + def process_and_select(positions, max_n_atoms, n_atoms): + + positions = np.array(positions) + blocks = [] + selected = [] + + positions = positions.reshape(-1, 3) + + n_points = positions.shape[0] + n_blocks = int( int(n_points) // int(max_n_atoms) ) + + for i in range(n_blocks): + start_idx = int(i) * int(max_n_atoms) + end_idx = (int(i) + 1) * int(max_n_atoms) + block = positions[start_idx:end_idx] + blocks.append(block) + + + for i, block in enumerate(blocks): + n_to_select = int(n_atoms[int(i)]) + selected_from_block = block[:n_to_select] + for point in selected_from_block: + selected.append(point) + + positions=np.array(selected) + + return positions + + positions = process_and_select(positions, max_n_atoms, n_atoms) + + + system.atoms = Atoms( + positions = positions * ureg.bohr, + labels=[chemical_symbols[int(n)] for n in atom_numbers], + ) +########################## + + if self.netcdf_parser.LATTICE_VECTORS is not None: + system.atoms.lattice_vectors = ( + self.netcdf_parser.LATTICE_VECTORS * ureg.bohr + ) + + + # reference calculation + energies_occupations = self.mainfile_parser.get('core_variables_setup', {}).get( + 'energies_occupations' + ) + self.parse_calculation(energies_occupations) + + # input parameters from mainfile + input = x_yambo_io() + run.x_yambo_input = input + input.x_yambo_file = self.mainfile_parser.cpu_files_io.input.file + input.x_yambo_sn = self.mainfile_parser.cpu_files_io.input.sn + parameters = { + key.strip(): val + for key, val in self.mainfile_parser.cpu_files_io.input.get('key_value', []) + } + input.x_yambo_parameters = parameters + + def parse_dynamic_dielectric_matrix(self, module): + source = module.dynamic_dielectric_matrix + if source is None: + return + + self._module = x_yambo_dynamic_dielectric_matrix + self.parse_method(source) + + for output in source.get('output', []): + path = os.path.join(self.maindir, os.path.dirname(output.get('file', ''))) + if not os.path.isdir(path): + continue + ddm = self.archive.run[-1].method[-1].x_yambo_dynamic_dielectric_matrix[-1] + for filename in os.listdir(path): + if 'pp_fragment_' not in filename: + continue + self.netcdf_parser.mainfile = os.path.join(path, filename) + if self.netcdf_parser.mainfile is None: + continue + fragment = x_yambo_dynamic_dielectric_matrix_fragment() + ddm.x_yambo_fragment.append(fragment) + self.netcdf_parser.parse() + for key in self.netcdf_parser._keys: + val = self.netcdf_parser.get(key) + if key.startswith('FREQ_PARS_sec_iq'): + fragment.x_yambo_FREQ_PARS_sec_iq = val + elif key.startswith('FREQ_sec_iq'): + fragment.x_yambo_FREQ_sec_iq = val + elif key.startswith('X_Q'): + fragment.x_yambo_X_Q = val + + def parse_local_xc_nonlocal_fock(self, module): + source = module.local_xc_nonlocal_fock + if source is None: + return + + self._module = x_yambo_local_xc_nonlocal_fock + self.parse_method(source) + calc = self.parse_calculation(source.hf_occupations) + + if source.corrections is not None: + if calc is None: + calc = Calculation() + self.archive.run[-1].calculation.append(calc) + if len(calc.x_yambo_local_xc_nonlocal_fock_bandenergies) == 0: + band_energy = x_yambo_local_xc_nonlocal_fock_bandenergies() + calc.x_yambo_local_xc_nonlocal_fock_bandenergies.append(band_energy) + nspin = 2 if source.corrections[0].band_sp else 1 + band = np.array( + [c.band_sp if nspin == 2 else c.band for c in source.corrections] + ) + band_reshaped = np.zeros((len(band), nspin, len(band[0]) // nspin, 2)) + for n in range(nspin): + band_reshaped[:, n] = band[:, :] if nspin == 1 else band[:, n::2] + sx, vxc = band_reshaped.T + band_energy.x_yambo_sx = sx.transpose(1, 2, 0) * ureg.eV + band_energy.x_yambo_vxc = vxc.transpose(1, 2, 0) * ureg.eV + + if source.energy_xc is not None: + calc.energy = Energy(xc=EnergyEntry(value=source.energy_xc)) + + def parse_bare_xc(self, module): + source = module.bare_xc + if source is None: + return + + self._module = x_yambo_bare_xc + self.parse_method(source) + calc = self.parse_calculation(source.hf_occupations) + if source.xc_hf_dft is not None: + if calc is None: + calc = Calculation() + self.archive.run[-1].calculation.append(calc) + if len(calc.x_yambo_bare_xc_bandenergies) == 0: + band_energy = x_yambo_bare_xc_bandenergies() + calc.x_yambo_bare_xc_bandenergies.append(band_energy) + hf, dft = np.transpose([h.band for h in source.xc_hf_dft]) + hf, dft = hf.T, dft.T + band_energy.x_yambo_hf = np.reshape(hf, (1, *np.shape(hf))) * ureg.eV + band_energy.x_yambo_dft = np.reshape(dft, (1, *np.shape(dft))) * ureg.eV + + def parse_dipoles(self, module): + source = module.dipoles + if source is None: + return + self._module = x_yambo_dipoles + self.parse_method(source) + + def parse_dyson(self, module): + source = module.dyson + if source is None: + return + + self._module = x_yambo_dyson + + if source.g0w0 is not None: + self.parse_method(source.g0w0) + + if source.qp_properties is not None: + self.parse_method(source.qp_properties, self.archive.run[-1].method[-1]) + for output in source.qp_properties.get('output', []): + self.netcdf_parser.mainfile = os.path.join( + self.maindir, output.get('file', '') + ) + self.netcdf_parser.parse() + self.parse_calculation(source.qp_properties) + + def parse(self, filepath, archive, logger): + self.filepath = os.path.abspath(filepath) + self.archive = archive + self.maindir = os.path.dirname(self.filepath) + self.logger = logger if logger is not None else logging + + self.init_parser() + + run = Run() + self.archive.run.append(run) + run.program = Program( + name='YAMBO', + version=self.mainfile_parser.get('version', ''), + x_yambo_build=self.mainfile_parser.get('build', ''), + x_yambo_hash=self.mainfile_parser.get('hash', ''), + ) + date = datetime.strptime( + self.mainfile_parser.get('date_start', '01/01/1970 00:00'), '%d/%m/%Y %H:%M' + ) - datetime(1970, 1, 1) + run.time_run = TimeRun(date_start=date.total_seconds()) + + if self.mainfile_parser.cpu_files_io is not None: + self.parse_input() + for key, val in self.mainfile_parser.cpu_files_io.parameters: + key = key.strip().replace('/', '').replace(' ', '_').lower() + val = val == 'yes' if val in ['yes', 'no'] else val + setattr(run, 'x_yambo_%s' % key, val) + + def parse_module(module): + self.parse_dipoles(module) + self.parse_dynamic_dielectric_matrix(module) + self.parse_local_xc_nonlocal_fock(module) + self.parse_bare_xc(module) + self.parse_dyson(module) + + if self.mainfile_parser.transferred_momenta is not None: + self._module = x_yambo_transferred_momenta + self.parse_method(self.mainfile_parser.transferred_momenta) + self.parse_calculation( + self.mainfile_parser.transferred_momenta.qp_properties + ) + for module in self.mainfile_parser.transferred_momenta.get('module', []): + parse_module(module) + + for module in self.mainfile_parser.get('module', []): + parse_module(module) + + self.netcdf_parser.close() From 43f7aed51b1f85262a25ff87b9a28972ff597848 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 10:09:53 +0200 Subject: [PATCH 12/33] Update README_EMolteni.md --- unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md index e0665271..f9f6810a 100644 --- a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -3,9 +3,21 @@ on adding functionalities to some NOMAD parsers for electronic structure codes. In particular: +# Fixing NOMAD issues in the parsing and writing/displaying of chemical composition, +# atom coordinates, simulation cell + +New information, pointing to the need of having a ns.db file within a /SAVE subfolder +in Yambo uploads in order for NOMAD to be able to parse and display chemical composition, atom coordinates, simulation cell: +a) NOMAD GitHub, in the Issues section for electronic-parsers: https://github.com/nomad-coe/electronic-parsers/issues: + Issues: "Add warning to yambo parser when ns.db file is not present", "Add search for ns.db file in Yambo when not in default folder" +b) my detailed Discord thread on this subject, to which (a) is pointing: https://discord.com/channels/1201445470485106719/1208029192881442866/threads/1351201658440519761 + parser.py (from https://github.com/emolteni/electronic-parsers/tree/develop/electronicparsers/yambo): modified NOMAD Yambo parser where I have fixed an issue about a mismatch between -total number of coordinates and total number of atoms. +total number of coordinates and total number of atoms, due to NOMAD incorrectly using the Yambo +max_n_atoms variable (maximum of the numbers of atoms of all the chemical species present in the system) +instead of the n_atoms one (actual number of atoms of a given chemical species) for allocating +the number of lines for the atom coordinates of each chemical species /CH4_db_minimal (from https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo): test folder for the NOMAD electronic-parsers/test/data/yambo folder, From bb1b50b21c5fef573ce839273979983cd4f0c53f Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 10:36:55 +0200 Subject: [PATCH 13/33] Create TMP --- unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP | 1 + 1 file changed, 1 insertion(+) create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP b/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP new file mode 100644 index 00000000..8b137891 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP @@ -0,0 +1 @@ + From dd545df33016cd9ed60a5e3357deff2eb0ca7524 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 10:45:50 +0200 Subject: [PATCH 14/33] Add files via upload --- .../CH4_db_minimal/SAVE/ns.db1 | Bin 0 -> 379903 bytes .../Yambo_atom_coords/CH4_db_minimal/r_setup | 273 ++++++++++++++++++ 2 files changed, 273 insertions(+) create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/CH4_db_minimal/SAVE/ns.db1 create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/CH4_db_minimal/r_setup diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/CH4_db_minimal/SAVE/ns.db1 b/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/CH4_db_minimal/SAVE/ns.db1 new file mode 100644 index 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09/25/2020 at 16:40 yambo_kerr @ unimi-XPS-8930 + ================================================== + + Cores : 1 + Threads per core : 1 + Threads total : 1 + Nodes Computing : 1 + Nodes IO : 1 + + Fragmented WFs : yes + CORE databases : . + Additional I/O : . + Communications : . + Input file : (none) + Report file : ./r_setup + Verbose log/report : no + + Precision : SINGLE + + [RD./SAVE//ns.db1]-------------------------------------------------------------- + Bands : 20 + K-points : 1 + G-vectors : 28671 [RL space] + Components : 3695 [wavefunctions] + Symmetries : 48 [spatial+T-rev] + Spinor components : 1 + Spin polarizations : 1 + Temperature : 0.025852 [ev] + Electrons : 8.000000 + WF G-vectors : 3695 + Max atoms/species : 4 + No. of atom species : 2 + Exact exchange fraction in XC : 0.000000 + Exact exchange screening in XC : 0.000000 + Magnetic symmetries : no + - S/N 006623 ---------------------------------------------- v.05.00.00 r.18656 - + + [02] CORE Variables Setup + ========================= + + + [02.01] Unit cells + ================== + + Cell kind : CUB + Atoms in the cell : H C + number of H atoms : 4 + number of C atoms : 1 + Alat factors : 9.448630 9.448630 9.448630 [a.u.] + + Direct lattice volume : 843.5417 [a.u.] + Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ] + A[ 1 ]: 1.000000 0.000000 0.000000 [iru] + 9.448630 0.000000 0.000000 [cc] + A[ 2 ]: 0.000000 1.000000 0.000000 [iru] + 0.000000 9.448630 0.000000 [cc] + A[ 3 ]: 0.000000 0.000000 1.000000 [iru] + 0.000000 0.000000 9.448630 [cc] + + Recip. lattice volume : 0.294058 [a.u.] + Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ] + B[ 1 ]: 1.000000 0.000000 0.000000 [iku] + 0.664984 0.000000 0.000000 [cc] + B[ 2 ]: 0.000000 1.000000 0.000000 [iku] + 0.000000 0.664984 0.000000 [cc] + B[ 3 ]: 0.000000 0.000000 1.000000 [iku] + 0.000000 0.000000 0.664984 [cc] + + [02.02] Symmetries + ================== + + Inversion symmetry : yes + Spatial inversion : no + Inversion index : 25 + K-space Time-reversal : yes + Magnetic symmetries : no + Time-reversal derived K-space symmetries: 25 48 + Group table correct : yes + Symmetries units : [cc] + + [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 + [S 2]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 + [S 3]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 + [S 4]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 + [S 5]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 + [S 6]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 + [S 7]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 + [S 8]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 + [S 9]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 + [S 10]: 0.000000 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+ [S 21]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 + [S 22]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 + [S 23]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 + [S 24]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 + [S*25]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 + [S*26]: 1.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 + [S*27]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000 + [S*28]: -1.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 -0.000000 -0.000000 1.000000 + [S*29]: -0.000000 -0.000000 -1.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 + [S*30]: -0.000000 -0.000000 1.000000 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 + [S*31]: -0.000000 -0.000000 1.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 + [S*32]: -0.000000 -0.000000 -1.000000 1.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 + [S*33]: -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -1.000000 -0.000000 -0.000000 + [S*34]: -0.000000 1.000000 -0.000000 -0.000000 -0.000000 1.000000 -1.000000 -0.000000 -0.000000 + [S*35]: -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 1.000000 -0.000000 -0.000000 + [S*36]: -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000 1.000000 -0.000000 -0.000000 + [S*37]: -0.000000 1.000000 -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 + [S*38]: -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 + [S*39]: -0.000000 -1.000000 -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 + [S*40]: -0.000000 1.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 + [S*41]: -0.000000 -0.000000 1.000000 -0.000000 -1.000000 -0.000000 1.000000 -0.000000 -0.000000 + [S*42]: -0.000000 -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 -0.000000 + [S*43]: -0.000000 -0.000000 -1.000000 -0.000000 1.000000 -0.000000 1.000000 -0.000000 -0.000000 + [S*44]: -0.000000 -0.000000 1.000000 -0.000000 1.000000 -0.000000 -1.000000 -0.000000 -0.000000 + [S*45]: -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 1.000000 -0.000000 + [S*46]: -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 + [S*47]: 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 1.000000 -0.000000 + [S*48]: 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 -1.000000 -0.000000 + + [02.03] Reciprocal space + ======================== + + nG shells : 304 + nG charge : 28671 + nG WFs : 3695 + nC WFs : 3695 + G-vecs. in first 30 shells: [ Number ] + 1 7 19 27 33 57 81 93 123 + 147 171 179 203 251 257 305 341 365 + 389 437 461 485 515 587 619 691 739 + 751 799 847 + ... + Shell energy in first 30 shells: [ mHa ] + 0.00000 221.102 442.203 663.305 884.407 1105.51 1326.61 1768.81 1989.91 + 2211.02 2432.12 2653.22 2874.32 3095.42 3537.63 3758.73 3979.83 4200.93 + 4422.03 4643.14 4864.24 5306.44 5527.54 5748.64 5969.74 6411.95 6633.05 + 7075.25 7296.35 7517.46 + ... + + [02.04] K-grid lattice + ====================== + + Compatible Grid is : 0D + K lattice UC volume : 0.294058 [a.u.] + + IBZ K-points : 1 + BZ K-points : 1 + + K [1] : weight : 1.000000 + : wf components: 3695 + : point-iku : 0.000000 0.000000 0.000000 [iku] + + [02.05] Energies & Occupations + ============================== + + [X] === General === + [X] Electronic Temperature : 0.258606E-1 300.100 [eV K] + [X] Bosonic Temperature : 0.258606E-1 300.100 [eV K] + [X] Finite Temperature mode : yes + [X] El. density : 0.64000E+23 [cm-3] + [X] Fermi Level : -5.580696 [eV] + + [X] === Gaps and Widths === + [X] Conduction Band Min : 5.015940 [eV] + [X] Valence Band Max : -2.030403 [eV] + [X] Filled Bands : 4 + [X] Empty Bands : 5 20 + [X] Direct Gap : 7.046342 [eV] + + + E @ K [1]: [eV] + -9.42903 -2.03041 -2.03040 -2.03040 5.01594 9.42903 9.42903 10.36538 + + [03] Transferred momenta grid + ============================= + + + IBZ Q-points : 1 + BZ Q-points : 1 + + Q [1] : weight : 1.000000 + : point-iku : 0.000000 0.000000 0.000000 [iku] + + Indices for polarization function + Indices: Self-Energy + + [WR./SAVE//ndb.kindx]----------------------------------------------------------- + Fragmentation : no + Polarization last K : 1 + QP states : 1 1 + X grid is uniform : yes + BS scattering : no + COLL scattering : no + - S/N 006623 ---------------------------------------------- v.05.00.00 r.18656 - + + [04] Timing Overview + ==================== + + Clock: global + io_ATMPROJ_pwscf : 0.0000s CPU + io_COL_CUT : 0.0000s CPU + io_DIPOLES : 0.0000s CPU + io_BS : 0.0000s CPU + io_KB_abinit : 0.0000s CPU + io_HF : 0.0000s CPU + io_RT_components : 0.0000s CPU (2 calls, 0.010 msec avg) + io_ELPH : 0.0000s CPU (2 calls, 0.010 msec avg) + io_Double_Grid : 0.0000s CPU + io_COLLISIONS : 0.0000s CPU (3 calls, 0.010 msec avg) + io_WF : 0.0015s CPU + io_KB_pwscf : 0.0023s CPU + io_QINDX : 0.0036s CPU (3 calls, 1.199 msec avg) + bz_samp_indexes : 0.0043s CPU + io_GROT : 0.0089s CPU (3 calls, 2.981 msec avg) + + [05] Game Over & Game summary + ============================= + + 09/25/2020 at 16:40 yambo_kerr @ unimi-XPS-8930 [start] + 09/25/2020 at 16:40 [end] + + + .-ACKNOWLEDGMENT + | + | The users of YAMBO have little formal obligations with respect to + | the YAMBO group (those specified in the GNU General Public + | License, http://www.gnu.org/copyleft/gpl.txt). However, it is + | common practice in the scientific literature, to acknowledge the + | efforts of people that have made the research possible. In this + | spirit, please find below the reference we kindly ask you to use + | in order to acknowledge YAMBO + | + | Many-body perturbation theory calculations using the yambo code + | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, + | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito, + | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini. + | J. Phys.: Condens. Matter 31, 325902 (2019). + | + | Yambo: An ab initio tool for excited state calculations + | A. Marini, C. Hogan, M. Grüning, D. Varsano + | Computer Physics Communications 180, 1392 (2009). + | + + .-Input file (none) + | ElecTemp= 0.025861 eV # Electronic Temperature + | BoseTemp= 0.025861 eV # Bosonic Temperature + | %QptCoord # [KPT] [iku] Q-points coordinates (compatibility) + | % From d636811220084d9d58ff0d25de867ee23234eec1 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 10:46:27 +0200 Subject: [PATCH 15/33] Delete unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP --- unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP | 1 - 1 file changed, 1 deletion(-) delete mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP b/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP deleted file mode 100644 index 8b137891..00000000 --- a/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/TMP +++ /dev/null @@ -1 +0,0 @@ - From 403841ce48b84fb8cfeb8677d269e02edd09164f Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 10:46:46 +0200 Subject: [PATCH 16/33] Add files via upload --- .../Yambo_atom_coords/parser.py | 968 ++++++++++++++++++ .../Yambo_atom_coords/test_yamboparser.py | 232 +++++ 2 files changed, 1200 insertions(+) create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/parser.py create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/test_yamboparser.py diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/parser.py b/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/parser.py new file mode 100644 index 00000000..2e0551b8 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/parser.py @@ -0,0 +1,968 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. +# See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +import os +import numpy as np +import logging +from datetime import datetime +from netCDF4 import Dataset # pylint: disable=no-name-in-module +from ase.data import chemical_symbols + +from nomad.parsing.file_parser import TextParser, Quantity, FileParser +from nomad.units import ureg +from runschema.run import Run, Program, TimeRun +from runschema.system import System, Atoms +from runschema.method import Method +from runschema.calculation import Calculation, Energy, EnergyEntry, BandEnergies +from .metainfo.yambo import ( + x_yambo_dipoles, + x_yambo_dynamic_dielectric_matrix_fragment, + x_yambo_io, + x_yambo_dynamic_dielectric_matrix, + x_yambo_local_xc_nonlocal_fock, + x_yambo_dyson, + x_yambo_local_xc_nonlocal_fock_bandenergies, + x_yambo_bare_xc, + x_yambo_bare_xc_bandenergies, + x_yambo_module, + x_yambo_transferred_momenta, +) + + +class MainfileParser(TextParser): + def __init__(self): + super().__init__() + + def init_quantities(self): + re_f = r'[-+]*\d*\.\d+[Ee]*[-+]*\d*' + + + + + io_quantities = [ + + Quantity( + 'key_value', + r'([A-Z\d].+?)(?:\(.+\)|\[.+\]| |)(:.+?)(?:\[|\n)', + str_operation=lambda x: [v.strip() for v in x.split(':')], + repeats=True, + ), + Quantity('file', r'\[(?:RD|WR)(.+?)\]', dtype=str), + Quantity('sn', r'- S/N *(\d+)', dtype=str), + ] + + energies_quantities = [ + Quantity( + 'fermi', rf'Fermi Level.+?: +({re_f})', dtype=np.float64, unit=ureg.eV + ), + Quantity( + 'conduction', + rf'Conduction Band Min +: +({re_f})', + dtpye=np.float64, + unit=ureg.eV, + ), + Quantity( + 'valence', + rf'Valence Band Max +: +({re_f})', + dtpye=np.float64, + unit=ureg.eV, + ), + Quantity( + 'valence_conduction', + rf'VBM / CBm +\[ev\]: +({re_f}) +({re_f})', + dtpye=np.dtype(np.float64), + unit=ureg.eV, + ), + Quantity( + 'x_yambo_filled_bands', + r'Filled Bands +: +(\d+)', + dtype=np.int32, + str_operation=lambda x: [1, int(x)], + ), + Quantity( + 'x_yambo_empty_bands', + r'Empty Bands +: +([\d ]+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'x_yambo_electronic_temperature', + rf'Electronic Temp.+?: +{re_f} +({re_f})', + dtype=np.float64, + unit=ureg.kelvin, + ), + Quantity( + 'x_yambo_bosonic_temperature', + rf'Bosonic +Temp.+?: +{re_f} +({re_f})', + dtype=np.float64, + unit=ureg.kelvin, + ), + Quantity( + 'x_yambo_finite_temperature_mode', + r'Finite Temperature mode: +(\S+)', + str_operation=lambda x: x == 'yes', + ), + Quantity( + 'x_yambo_electronic_density', + rf'El\. density.+?: +(.+?)(?:\[|\n)', + str_operation=lambda x: x.strip().split()[-1], + dtype=np.float64, + ), + Quantity( + 'states_summary', + r'States summary +: Full +Metallic +Empty\s+(.+)', + str_operation=lambda x: [v.split('-') for v in x.strip().split()], + ), + Quantity( + 'x_yambo_indirect_gaps', + rf'Indirect Gaps.+?: +({re_f}) +({re_f})', + dtype=np.dtype(np.float64), + unit=ureg.eV, + ), + Quantity( + 'x_yambo_direct_gaps', + rf'Direct Gaps.+?: +({re_f}) +({re_f})', + dtype=np.dtype(np.float64), + unit=ureg.eV, + ), + Quantity( + 'x_yambo_indirect_gap', + rf'Indirect Gap.+?: +({re_f})', + dtype=np.float64, + unit=ureg.eV, + ), + Quantity( + 'x_yambo_direct_gap', + rf'Direct Gap.+?: +({re_f})', + dtype=np.float64, + unit=ureg.eV, + ), + Quantity( + 'x_yambo_direct_gap_kpoint', + r'Direct Gap localized at k-point.+?: +(\d+)', + dtype=np.int32, + ), + Quantity( + 'x_yambo_indirect_gap_kpoints', + r'Indirect Gap between k-points.+?: +(\d+) +(\d+)', + dtype=np.int32, + ), + ] + + +### +# def rescaled_simulation_cell(self, simulation_cell, alat_factors): +# rescaled_simulation_cell = np.zeros((3,3)) +# for i in range(0, 3): +# for j in range(0, 3): +# rescaled_simulation_cell[i][j] = simulation_cell[i][j] * alat_factors[i] +# return rescaled_simulation_cell +### + + qp_properties_quantity = Quantity( + 'qp_properties', + r'QP properties and I/O([\s\S]+? S/N \d+.+)', + sub_parser=TextParser( + quantities=[ + Quantity( + 'qp_energy', + r'(QP \[eV\] @ K[\s\S]+?)\n *\n', + repeats=True, + sub_parser=TextParser( + quantities=[ + Quantity( + 'band', + rf'B= *(\d+) Eo= *({re_f}) E= *({re_f}) E-Eo= *({re_f}) ' + rf'Re\(Z\)= *({re_f}) Im\(Z\)= *({re_f}) nlXC= *({re_f}) lXC= *({re_f}) So= *({re_f})', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'kpoint', + r'K *\[\d+\].+?\: *(.+)', + dtype=np.dtype(np.float64), + ), + ] + ), + ), + Quantity( + 'output', + r'(\[WR.+?\.QP\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ) + + module_quantities = [ + Quantity( + 'dipoles', + r'Dipoles *\n([\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'input', + r'(\[RD.+?\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'output', + r'(\[WR.+?\.dipoles\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ), + Quantity( + 'local_xc_nonlocal_fock', + r'Local Exchange-Correlation \+ Non-Local Fock([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + Quantity( + 'output', + r'(\[WR.+?\.HF_and_locXC\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'x_yambo_plane_waves_vxc', + r'\[VXC\] Plane waves : *(\d+)', + dtype=np.int32, + ), + Quantity( + 'x_yambo_plane_waves_exs', + r'\[EXS\] Plane waves : *(\d+)', + dtype=np.int32, + ), + Quantity( + 'x_yambo_mesh_size', + r'Mesh size: *(\d+) *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'energy_xc', + rf'E_xc *: *({re_f}) \[Ha\]', + dtype=np.float64, + unit='hartree', + ), + Quantity( + 'corrections', + r'Corrections @ K \[\d+\] *: *\[eV\]([\s\S]+?)\n *\n', + repeats=True, + sub_parser=TextParser( + quantities=[ + Quantity( + 'band', + rf'\<\d+\|nlXC\|\d+\> *= *({re_f}) *{re_f} \<\d+\|lXC\|\d+\> *= *({re_f}) *{re_f}', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'band_sp', + rf'\<\d+\((?:up|dn)\)\|nlXC\|\d+\((?:up|dn)\)\> *= *({re_f}) *{re_f} ' + rf'\<\d+\((?:up|dn)\)\|lXC\|\d+\((?:up|dn)\)\> *= *({re_f}) *{re_f}', + repeats=True, + dtype=np.dtype(np.float64), + ), + ] + ), + ), + Quantity( + 'hf_occupations', + r'Hartree-Fock occupations report([\s\S]+?)(?:\n *\[\d+|\Z)', + sub_parser=TextParser(quantities=energies_quantities), + ), + ] + ), + ), + # TODO add support for em1d + Quantity( + 'dynamic_dielectric_matrix', + r'Dynamic.+?Dielectric Matrix([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + Quantity( + 'output', + r'(\[WR.+?(?:pp|em1d|dip_iR_and_P)\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'x_yambo_mesh_size', + r'Mesh size: *(\d+) *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + ] + ), + ), + Quantity( + 'bare_xc', + r'Bare local and non-local Exchange-Correlation([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + Quantity( + 'output', + r'(\[WR.+?\.HF_and_locXC\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'xc_hf_dft', + r'XC HF and DFT \[eV\]([\s\S]+?)\n *\n', + repeats=True, + sub_parser=TextParser( + quantities=[ + Quantity( + 'band', + rf'\<\d+\|HF\|\d+\> *= *({re_f}) *{re_f} *\<\d+\|DFT\|\d+\> *= *({re_f}) *{re_f}', + repeats=True, + dtype=np.dtype(np.float64), + ) + ] + ), + ), + Quantity( + 'hf_occupations', + r'HF occupations report([\s\S]+?Direct Gaps.+)', + sub_parser=TextParser(quantities=energies_quantities), + ), + ] + ), + ), + Quantity( + 'dyson', + r'Dyson equation: Newton solver([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + qp_properties_quantity, + Quantity( + 'g0w0', + r'G0W0([\s\S]+?\n *\[\d+\.\d+\])', + sub_parser=TextParser( + quantities=[ + Quantity( + 'x_yambo_bands_range', + r'Bands range *: *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'x_yambo_g_damping', + rf'G damping.+?: *({re_f})', + dtype=np.float64, + ), + Quantity( + 'x_yambo_mesh_size', + r'Mesh size: *(\d+) *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'input', + r'(\[RD.+?\.pp\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ), + ] + ), + ), + ] + + self._quantities = [ + Quantity( + 'version', r'Version ([\d.]+ Revision \d+)', flatten=False, dtype=str + ), + Quantity('hash', r'Hash (\S+)', dtype=str), + Quantity('build', r'(\S+) Build', dtype=str), + Quantity( + 'date_start', + r' (\d\d/\d\d/\d\d\d\d) at (\d\d:\d\d) YAMBO @ .+', + flatten=False, + dtype=str, + ), + Quantity( + 'cpu_files_io', + r'((?:Cores |CPU structure)[\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'parameters', + r'([A-Z][\w/ ]+).*?(?: is | in |: ) *(\S+)', + repeats=True, + str_operation=lambda x: [ + v.strip() for v in x.rsplit(' ', 1) + ], + ), + Quantity( + 'input', + r'( \[RD.+[\s\S]+?- S/N \d+.+)', + repeats=False, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ), + Quantity( + 'core_variables_setup', + r'(CORE Variables Setup[\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'energies_occupations', + r'Energies.+?& Occupations([\s\S]+?)(?:\[0|\Z)', + sub_parser=TextParser( + quantities=energies_quantities + + [ + Quantity( + 'eigenenergies', + rf'Energy unit is electronVolt \[eV\]([\s\S]+E *{re_f} *{re_f} *{re_f}.+)', + sub_parser=TextParser( + quantities=[ + Quantity( + 'energies', + rf'\n *E *({re_f} .+)', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'kpoints', + rf'({re_f} *{re_f} *{re_f}) \(rlu\)', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'kpoints_weights', + rf'weight +({re_f})', + repeats=True, + dtype=np.float64, + ), + ] + ), + ) + ] + ), + ) + ] + ), + ), + Quantity( + 'transferred_momenta', + r'Transferred momenta grid([\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'input', + r'( \[RD.+[\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'qpoints', + rf'Q \[\d+\] *: *({re_f}) *({re_f}) *({re_f}) *\(iku\) \* weight *({re_f})', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'module', + r'((?:Dipoles *\n|Dynamic Dielectric|Dyson|Bare local|Local Exchange)[\s\S]+?\n *\[\d+\.\d+\])', + repeats=True, + sub_parser=TextParser(quantities=module_quantities), + ), + qp_properties_quantity, + ] + ), + ), + Quantity( + 'module', + r'((?:Dipoles *\n|Dynamic.+?Dielectric|Dyson|Bare local|Local Exchange)[\s\S]+?\n *\[\d+\])', + repeats=True, + sub_parser=TextParser(quantities=module_quantities), + ), + Quantity( + 'io', + r'(Version [\s\S]+?)(Unit cells [\s\S]+?)', + repeats=False, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + + + +class NetCDFParser(FileParser): + def __init__(self): + super().__init__() + + def init_parameters(self): + self._keys = [] + + @property + def netcdf_file(self): + if self._file_handler is None: + try: + self._file_handler = Dataset(self.mainfile) + except Exception: + self.logger.warning('Error loading file.') + + return self._file_handler + + def parse(self, key=None): + self._results = dict() if self._results is None else self._results + if self.netcdf_file is None: + return + + self._keys = list(self.netcdf_file.variables.keys()) + for netcdf_variable in self._keys: + self._results[netcdf_variable] = self.netcdf_file.variables[ + netcdf_variable + ][:].data + + +class InputParser(TextParser): + def __init__(self): + super().__init__() + + def init_quantities(self): + def str_to_key_block(val_in): + val = val_in.strip().split('\n') + return val[0].strip(), [ + np.array(v.split('#')[0].split('|')[:-1], dtype=np.float64) + for v in val[1:] + ] + + self._quantities = [ + Quantity('key_value', r'\n *(\w+) *= *(.+) *#*', repeats=True), + Quantity( + 'key_block', + r'\n *\% *(\w+)([\s\S]+?)\%', + repeats=True, + str_operation=str_to_key_block, + ), + ] + + +class YamboParser: + def __init__(self): + self.mainfile_parser = MainfileParser() + self.input_parser = InputParser() + self.netcdf_parser = NetCDFParser() + self.metainfo_map = { + 'cpu': 'cores', + 'threads': 'threads_per_core', + 'threads_tot': 'threads_total', + 'io_nodes': 'nodes_io', + } + self._module = None + + def init_parser(self): + self.mainfile_parser.mainfile = self.filepath + self._module = None + + def parse_method(self, source, target=None): + if source is None: + return + + if target is None: + method = Method() + self.archive.run[-1].method.append(method) + else: + method = target + + section = self._module() + section_def = method.m_def.all_sub_sections_by_section.get(self._module.m_def)[ + 0 + ] + method.m_add_sub_section(section_def, section) + + for input in source.get('input', []): + parameters = {key.strip(): val for key, val in input.get('key_value', [])} + x_yambo_input = x_yambo_io() + section.x_yambo_input.append(x_yambo_input) + x_yambo_input.x_yambo_file = input.file + x_yambo_input.x_yambo_sn = input.sn + x_yambo_input.x_yambo_parameters = parameters + + for output in source.get('output', []): + parameters = {key.strip(): val for key, val in output.get('key_value', [])} + x_yambo_output = x_yambo_io() + section.x_yambo_output.append(x_yambo_output) + x_yambo_output.x_yambo_file = output.file + x_yambo_output.x_yambo_sn = output.sn + x_yambo_output.x_yambo_parameters = parameters + + for key, val in source.items(): + if key.startswith('x_yambo'): + setattr(section, key, val) + + def parse_calculation(self, source, target=None): + if source is None: + return + + if target is None: + calc = Calculation() + self.archive.run[-1].calculation.append(calc) + else: + calc = target + valence_conduction = source.get( + 'valence_conduction', + [source.get('valence', 0.0), source.get('conduction', 0.0)], + ) + + + + calc.energy = Energy( + fermi=source.get('fermi', 0.0), + highest_occupied=valence_conduction[0], + lowest_unoccupied=valence_conduction[1], + ) + + states = source.states_summary + if states is not None: + calc.x_yambo_filled_bands = [int(s) for s in states[0]] + calc.x_yambo_empty_bands = [int(s) for s in states[-1]] + + if self.netcdf_parser.EIGENVALUES is not None: + eigenvalues = BandEnergies() + calc.eigenvalues.append(eigenvalues) + eigenvalues.kpoints = np.transpose(self.netcdf_parser.get('K-POINTS')) + eigenvalues.energies = self.netcdf_parser.EIGENVALUES * ureg.eV + + elif source.eigenenergies is not None: + eigenvalues = BandEnergies() + calc.eigenvalues.append(eigenvalues) + eigenvalues.kpoints = source.eigenenergies.kpoints + eigenvalues.kpoints_weights = source.eigenenergies.kpoints_weights + # TODO deal with spin polarized data + energies = source.eigenenergies.energies + eigenvalues.energies = ( + np.reshape( + energies, + ( + 1, + len(eigenvalues.kpoints), + np.size(energies) // len(eigenvalues.kpoints), + ), + ) + * ureg.eV + ) + + if ( + self.netcdf_parser.QP_E_Eo_Z is not None + or self.netcdf_parser.QP_E is not None + ): + gw_band_energies = BandEnergies() + calc.eigenvalues.append(gw_band_energies) + n_spin = self.netcdf_parser.QP_table.shape[1] // 2 + gw_band_energies.kpoints = self.netcdf_parser.QP_kpts.T + if self.netcdf_parser.QP_E_Eo_Z is not None: + qp_energy, bare_energy, z = self.netcdf_parser.QP_E_Eo_Z[0].T + else: + qp_energy = self.netcdf_parser.QP_E.T[0] + bare_energy = self.netcdf_parser.QP_Eo + z = self.netcdf_parser.QP_Z.T[0] + # TODO verify if indeed energies are only for one kpoint + shape = (n_spin, 1, len(qp_energy) // n_spin) + gw_band_energies.value_qp = np.reshape(qp_energy, shape) * ureg.hartree + gw_band_energies.value_ks = np.reshape(bare_energy, shape) * ureg.hartree + gw_band_energies.qp_linearization_prefactor = np.reshape(z, shape) + + elif source.qp_energy is not None: + gw_band_energies = BandEnergies() + calc.eigenvalues.append(gw_band_energies) + qp_energy = source.qp_energy + gw_band_energies.kpoints = [q.kpoint for q in qp_energy] + energies = np.transpose([q.band for q in qp_energy]) + qp_energy = energies[2].T + gw_band_energies.value_qp = ( + np.reshape(qp_energy, (1, *np.shape(qp_energy))) * ureg.eV + ) + gw_band_energies.value_ks = ( + np.reshape(energies[1].T, (1, *np.shape(qp_energy))) * ureg.eV + ) + gw_band_energies.qp_linearization_prefactor = np.reshape( + energies[4].T, (1, *np.shape(qp_energy)) + ) + + if self.netcdf_parser.Sx_Vxc is not None or self.netcdf_parser.Sx is not None: + n_spin = self.netcdf_parser.QP_table.shape[1] // 2 + if calc.eigenvalues: + gw_band_energies = calc.eigenvalues[-1] + else: + gw_band_energies = BandEnergies() + calc.eigenvalues.append(gw_band_energies) + if self.netcdf_parser.Sx_Vxc is not None: + if self.netcdf_parser.Sx_Vxc.shape[0] % 8 == 0: + qp = self.netcdf_parser.Sx_Vxc.reshape(-1, 8).T + sx, vxc = qp[4], qp[6] + else: + qp = self.netcdf_parser.Sx_Vxc.reshape(-1, 7).T + sx, vxc = qp[3], qp[5] + else: + sx = self.netcdf_parser.Sx.T[0] + vxc = self.netcdf_parser.Vxc.T[0] + shape = (n_spin, 1, len(sx) // n_spin) + gw_band_energies.value_exchange = np.reshape(sx, shape) + gw_band_energies.value_xc_potential = np.reshape(vxc, shape) + + for key, val in source.items(): + if key.startswith('x_yambo') and val is not None: + setattr(calc, key, val) + + return calc + + def parse_input(self): + if self.mainfile_parser.cpu_files_io.input is None: + return + + run = self.archive.run[-1] + + # read structure data from netcdf input file + self.netcdf_parser.mainfile = os.path.join( + self.maindir, self.mainfile_parser.cpu_files_io.input.file + ) + if self.netcdf_parser.mainfile is not None: + system = System() + run.system.append(system) + positions = self.netcdf_parser.get('ATOM_POS', []) + max_n_atoms = self.netcdf_parser.get('MAX_ATOMS') + n_atoms = self.netcdf_parser.N_ATOMS + atom_numbers = np.hstack( + [ + [self.netcdf_parser.atomic_numbers[int(n)]] * int(n_atoms[int(n)]) + for n in range(len(n_atoms)) + ] + ) + +# we define the process_and_select function within the parse_input function + def process_and_select(positions, max_n_atoms, n_atoms): + + positions = np.array(positions) + blocks = [] + selected = [] + + positions = positions.reshape(-1, 3) + + n_points = positions.shape[0] + n_blocks = int( int(n_points) // int(max_n_atoms) ) + + for i in range(n_blocks): + start_idx = int(i) * int(max_n_atoms) + end_idx = (int(i) + 1) * int(max_n_atoms) + block = positions[start_idx:end_idx] + blocks.append(block) + + + for i, block in enumerate(blocks): + n_to_select = int(n_atoms[int(i)]) + selected_from_block = block[:n_to_select] + for point in selected_from_block: + selected.append(point) + + positions=np.array(selected) + + return positions + + positions = process_and_select(positions, max_n_atoms, n_atoms) + + + system.atoms = Atoms( + positions = positions * ureg.bohr, + labels=[chemical_symbols[int(n)] for n in atom_numbers], + ) +########################## + + if self.netcdf_parser.LATTICE_VECTORS is not None: + system.atoms.lattice_vectors = ( + self.netcdf_parser.LATTICE_VECTORS * ureg.bohr + ) + + + # reference calculation + energies_occupations = self.mainfile_parser.get('core_variables_setup', {}).get( + 'energies_occupations' + ) + self.parse_calculation(energies_occupations) + + # input parameters from mainfile + input = x_yambo_io() + run.x_yambo_input = input + input.x_yambo_file = self.mainfile_parser.cpu_files_io.input.file + input.x_yambo_sn = self.mainfile_parser.cpu_files_io.input.sn + parameters = { + key.strip(): val + for key, val in self.mainfile_parser.cpu_files_io.input.get('key_value', []) + } + input.x_yambo_parameters = parameters + + def parse_dynamic_dielectric_matrix(self, module): + source = module.dynamic_dielectric_matrix + if source is None: + return + + self._module = x_yambo_dynamic_dielectric_matrix + self.parse_method(source) + + for output in source.get('output', []): + path = os.path.join(self.maindir, os.path.dirname(output.get('file', ''))) + if not os.path.isdir(path): + continue + ddm = self.archive.run[-1].method[-1].x_yambo_dynamic_dielectric_matrix[-1] + for filename in os.listdir(path): + if 'pp_fragment_' not in filename: + continue + self.netcdf_parser.mainfile = os.path.join(path, filename) + if self.netcdf_parser.mainfile is None: + continue + fragment = x_yambo_dynamic_dielectric_matrix_fragment() + ddm.x_yambo_fragment.append(fragment) + self.netcdf_parser.parse() + for key in self.netcdf_parser._keys: + val = self.netcdf_parser.get(key) + if key.startswith('FREQ_PARS_sec_iq'): + fragment.x_yambo_FREQ_PARS_sec_iq = val + elif key.startswith('FREQ_sec_iq'): + fragment.x_yambo_FREQ_sec_iq = val + elif key.startswith('X_Q'): + fragment.x_yambo_X_Q = val + + def parse_local_xc_nonlocal_fock(self, module): + source = module.local_xc_nonlocal_fock + if source is None: + return + + self._module = x_yambo_local_xc_nonlocal_fock + self.parse_method(source) + calc = self.parse_calculation(source.hf_occupations) + + if source.corrections is not None: + if calc is None: + calc = Calculation() + self.archive.run[-1].calculation.append(calc) + if len(calc.x_yambo_local_xc_nonlocal_fock_bandenergies) == 0: + band_energy = x_yambo_local_xc_nonlocal_fock_bandenergies() + calc.x_yambo_local_xc_nonlocal_fock_bandenergies.append(band_energy) + nspin = 2 if source.corrections[0].band_sp else 1 + band = np.array( + [c.band_sp if nspin == 2 else c.band for c in source.corrections] + ) + band_reshaped = np.zeros((len(band), nspin, len(band[0]) // nspin, 2)) + for n in range(nspin): + band_reshaped[:, n] = band[:, :] if nspin == 1 else band[:, n::2] + sx, vxc = band_reshaped.T + band_energy.x_yambo_sx = sx.transpose(1, 2, 0) * ureg.eV + band_energy.x_yambo_vxc = vxc.transpose(1, 2, 0) * ureg.eV + + if source.energy_xc is not None: + calc.energy = Energy(xc=EnergyEntry(value=source.energy_xc)) + + def parse_bare_xc(self, module): + source = module.bare_xc + if source is None: + return + + self._module = x_yambo_bare_xc + self.parse_method(source) + calc = self.parse_calculation(source.hf_occupations) + if source.xc_hf_dft is not None: + if calc is None: + calc = Calculation() + self.archive.run[-1].calculation.append(calc) + if len(calc.x_yambo_bare_xc_bandenergies) == 0: + band_energy = x_yambo_bare_xc_bandenergies() + calc.x_yambo_bare_xc_bandenergies.append(band_energy) + hf, dft = np.transpose([h.band for h in source.xc_hf_dft]) + hf, dft = hf.T, dft.T + band_energy.x_yambo_hf = np.reshape(hf, (1, *np.shape(hf))) * ureg.eV + band_energy.x_yambo_dft = np.reshape(dft, (1, *np.shape(dft))) * ureg.eV + + def parse_dipoles(self, module): + source = module.dipoles + if source is None: + return + self._module = x_yambo_dipoles + self.parse_method(source) + + def parse_dyson(self, module): + source = module.dyson + if source is None: + return + + self._module = x_yambo_dyson + + if source.g0w0 is not None: + self.parse_method(source.g0w0) + + if source.qp_properties is not None: + self.parse_method(source.qp_properties, self.archive.run[-1].method[-1]) + for output in source.qp_properties.get('output', []): + self.netcdf_parser.mainfile = os.path.join( + self.maindir, output.get('file', '') + ) + self.netcdf_parser.parse() + self.parse_calculation(source.qp_properties) + + def parse(self, filepath, archive, logger): + self.filepath = os.path.abspath(filepath) + self.archive = archive + self.maindir = os.path.dirname(self.filepath) + self.logger = logger if logger is not None else logging + + self.init_parser() + + run = Run() + self.archive.run.append(run) + run.program = Program( + name='YAMBO', + version=self.mainfile_parser.get('version', ''), + x_yambo_build=self.mainfile_parser.get('build', ''), + x_yambo_hash=self.mainfile_parser.get('hash', ''), + ) + date = datetime.strptime( + self.mainfile_parser.get('date_start', '01/01/1970 00:00'), '%d/%m/%Y %H:%M' + ) - datetime(1970, 1, 1) + run.time_run = TimeRun(date_start=date.total_seconds()) + + if self.mainfile_parser.cpu_files_io is not None: + self.parse_input() + for key, val in self.mainfile_parser.cpu_files_io.parameters: + key = key.strip().replace('/', '').replace(' ', '_').lower() + val = val == 'yes' if val in ['yes', 'no'] else val + setattr(run, 'x_yambo_%s' % key, val) + + def parse_module(module): + self.parse_dipoles(module) + self.parse_dynamic_dielectric_matrix(module) + self.parse_local_xc_nonlocal_fock(module) + self.parse_bare_xc(module) + self.parse_dyson(module) + + if self.mainfile_parser.transferred_momenta is not None: + self._module = x_yambo_transferred_momenta + self.parse_method(self.mainfile_parser.transferred_momenta) + self.parse_calculation( + self.mainfile_parser.transferred_momenta.qp_properties + ) + for module in self.mainfile_parser.transferred_momenta.get('module', []): + parse_module(module) + + for module in self.mainfile_parser.get('module', []): + parse_module(module) + + self.netcdf_parser.close() diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/test_yamboparser.py b/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/test_yamboparser.py new file mode 100644 index 00000000..ce5daeb6 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_atom_coords/test_yamboparser.py @@ -0,0 +1,232 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# + +import pytest +import numpy as np + +from nomad.datamodel import EntryArchive +from electronicparsers.yambo import YamboParser + + +def approx(value, abs=0, rel=1e-6): + return pytest.approx(value, abs=abs, rel=rel) + + +@pytest.fixture(scope='module') +def parser(): + return YamboParser() + + +def test_0(parser): + archive = EntryArchive() + parser.parse('tests/data/yambo/hBN/r_setup', archive, None) + + run = archive.run[-1] + assert run.program.version == '5.0.4 Revision 19598' + assert run.program.x_yambo_hash == '20b2ffa04' + assert run.x_yambo_threads_per_core == 1 + assert run.x_yambo_fragmented_wfs + + system = run.system[0] + assert system.atoms.positions[2][1].magnitude == approx(-7.20417507e-11) + assert system.atoms.labels[3] == 'N' + assert system.atoms.lattice_vectors[0][1].magnitude == approx(-1.24779986e-10) + + calc = run.calculation[0] + assert calc.energy.fermi.magnitude == approx(8.18834506e-19) + assert calc.energy.lowest_unoccupied.magnitude == approx(6.21331789e-19) + assert calc.x_yambo_electronic_density == approx(0.46037e24) + assert not calc.x_yambo_finite_temperature_mode + assert calc.x_yambo_filled_bands[1] == 8 + assert calc.x_yambo_direct_gap.magnitude == approx(6.87318075e-19) + eigenvalues = calc.eigenvalues[0] + assert eigenvalues.kpoints[6][1] == approx(-0.49999997) + assert eigenvalues.energies[0][6][7].magnitude == approx(2.76666665e-20) + + +def test_1(parser): + archive = EntryArchive() + parser.parse( + 'tests/data/yambo/hBN/r-10b_1Ry_HF_and_locXC_gw0_em1d_ppa', archive, None + ) + + run = archive.run[-1] + method = run.method + assert len(method) == 5 + assert ( + method[0] + .x_yambo_transferred_momenta[0] + .x_yambo_input[0] + .x_yambo_parameters['Sigma scattering'] + == 'yes' + ) + assert ( + method[1].x_yambo_dipoles[0].x_yambo_input[0].x_yambo_file + == './SAVE//ns.kb_pp_pwscf' + ) + assert method[1].x_yambo_dipoles[0].x_yambo_input[0].x_yambo_sn == '009327' + assert ( + method[1] + .x_yambo_dipoles[0] + .x_yambo_output[0] + .x_yambo_parameters['Fragmentation'] + == 'yes' + ) + assert method[2].x_yambo_dynamic_dielectric_matrix[0].x_yambo_output[ + 0 + ].x_yambo_parameters['BZ Q point size factor'] == approx(1.0) + assert ( + method[3] + .x_yambo_local_xc_nonlocal_fock[0] + .x_yambo_output[0] + .x_yambo_parameters['RL vectors'] + == 1491 + ) + assert method[4].x_yambo_dyson[0].x_yambo_input[0].x_yambo_parameters[ + 'X poles' + ] == approx(100.0) + assert ( + method[4].x_yambo_dyson[1].x_yambo_output[0].x_yambo_parameters['GW solver'] + == 'Newton' + ) + ddm = method[2].x_yambo_dynamic_dielectric_matrix[0] + assert ddm.x_yambo_output[0].x_yambo_file == './10b_1Ry//ndb.pp' + assert ddm.x_yambo_mesh_size[2] == 27 + assert len(ddm.x_yambo_fragment) == 14 + assert np.shape(ddm.x_yambo_fragment[2].x_yambo_X_Q) == (2, 5, 5, 2) + assert method[3].x_yambo_local_xc_nonlocal_fock[0].x_yambo_mesh_size[1] == 18 + assert method[3].x_yambo_local_xc_nonlocal_fock[0].x_yambo_plane_waves_vxc == 3187 + + calc = run.calculation + assert calc[0].x_yambo_bosonic_temperature == approx(0.0) + assert calc[0].energy.fermi.magnitude == approx(8.18834506e-19) + assert calc[0].energy.lowest_unoccupied.magnitude == approx(6.21331789e-19) + assert calc[0].x_yambo_filled_bands[1] == 8 + + assert calc[1].energy.xc.value.magnitude == approx(-3.16453858e-17) + assert calc[1].x_yambo_local_xc_nonlocal_fock_bandenergies[0].x_yambo_sx[0][0][ + 1 + ].magnitude == approx(-8.87037934e-19) + assert calc[1].x_yambo_local_xc_nonlocal_fock_bandenergies[0].x_yambo_vxc[0][0][ + 0 + ].magnitude == approx(-2.58066631e-18) + + assert calc[2].eigenvalues[0].kpoints[-1][1] == approx(-0.5) + assert calc[2].eigenvalues[0].qp_linearization_prefactor[0][0][1] == approx( + 0.8320594 + ) + assert calc[2].eigenvalues[0].value_qp[0][0][0].magnitude == approx(-1.56952554e-19) + assert calc[2].eigenvalues[0].value_ks[0][0][0].magnitude == approx(-6.59862623e-20) + + +def test_2(parser): + archive = EntryArchive() + parser.parse('tests/data/yambo/Aluminum/r-01_Lifetimes_em1d_life', archive, None) + + run = archive.run[-1] + assert run.program.version == '4.4.0 Revision 148' + assert run.program.x_yambo_build == 'MPI+SLK+OpenMP' + assert run.x_yambo_threads_tot == 1 + assert run.x_yambo_io_nodes == 1 + assert run.x_yambo_additional_io == '.' + assert run.x_yambo_job_string == '01_Lifetimes' + assert run.x_yambo_input.x_yambo_file == './SAVE//ns.db1' + assert run.x_yambo_input.x_yambo_parameters['Electrons'] == approx(3.0) + assert run.x_yambo_input.x_yambo_sn == '009108' + + calc = run.calculation + assert len(calc) == 1 + assert calc[0].energy.fermi.magnitude == approx(1.34005621e-18) + assert calc[0].energy.highest_occupied.magnitude == approx(1.34005621e-18) + assert calc[0].x_yambo_electronic_temperature.magnitude == approx(300.1) + assert calc[0].x_yambo_finite_temperature_mode + assert calc[0].x_yambo_filled_bands[1] == 1 + assert calc[0].x_yambo_empty_bands[0] == 4 + eigenvalues = calc[0].eigenvalues[0] + assert eigenvalues.kpoints[24][2] == approx(-0.5) + assert eigenvalues.kpoints_weights[4] == approx(0.0078) + assert eigenvalues.energies[0][16][9].magnitude == approx(4.20775484e-18) + + +def test_3(parser): + archive = EntryArchive() + parser.parse( + 'tests/data/yambo/GaSb/r-02_GW_em1d_ppa_HF_and_locXC_gw0', archive, None + ) + + method = archive.run[-1].method + assert len(method) == 4 + assert ( + method[0] + .x_yambo_transferred_momenta[0] + .x_yambo_input[0] + .x_yambo_parameters['QP states'] + == '1 29' + ) + assert method[2].x_yambo_bare_xc[0].x_yambo_output[0].x_yambo_parameters[ + 'Bosonic Temperature' + ] == approx(0.0) + + calc = archive.run[-1].calculation + assert len(calc) == 3 + assert calc[0].x_yambo_indirect_gaps[1].magnitude == approx(5.72851847e-19) + assert calc[0].eigenvalues[0].energies[0][18][5].magnitude == approx(-4.1855743e-19) + assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_dft[0][0][ + 4 + ].magnitude == approx(-1.57994179e-18) + assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_hf[0][0][ + 7 + ].magnitude == approx(-8.34041085e-19) + assert calc[1].x_yambo_filled_bands[1] == 8 + assert calc[1].x_yambo_direct_gaps[0].magnitude == approx(1.96538367e-19) + assert calc[2].eigenvalues[0].qp_linearization_prefactor[0][0][2] == approx(0.8) + assert calc[2].eigenvalues[0].value_qp[0][0][5].magnitude == approx(1.13754541e-19) + assert calc[2].eigenvalues[0].value_ks[0][0][1].magnitude == approx(0.0) + + +def test_4(parser): + archive = EntryArchive() + parser.parse( + 'tests/data/yambo/LiF/r-02_QP_PPA_em1d_ppa_HF_and_locXC_gw0', archive, None + ) + + calc = archive.run[-1].calculation + assert len(calc) == 3 + assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_hf[0][8][ + 3 + ].magnitude == approx(-1.02367551e-18) + assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_dft[0][3][ + 1 + ].magnitude == approx(-3.58760674e-18) + assert calc[2].eigenvalues[0].qp_linearization_prefactor[0][2][2] == approx(0.89) + assert calc[2].eigenvalues[0].value_qp[0][5][1].magnitude == approx(-5.68772705e-19) + assert calc[2].eigenvalues[0].value_ks[0][-1][3].magnitude == approx(2.36641489e-18) + +def test_5(parser): + archive = EntryArchive() + parser.parse( + 'tests/data/yambo/CH4_db_minimal/r_setup', archive, None + ) + run = archive.run[-1] + system = run.system + assert run.x_yambo_input.x_yambo_file == './SAVE//ns.db1' + assert system[0].atoms.positions[0][0] == approx(0.67500) + assert x_yambo_parameters[0].x_yambo_max_atoms_species[0] == 4 + assert x_yambo_parameters[0].x_yambo_n_atom_species[0] == 4 + assert x_yambo_parameters[0].x_yambo_n_atom_species[1] == 1 + From 8c7a2bd8b0413a533ed6f08f5f84115e06093ab8 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 10:47:53 +0200 Subject: [PATCH 17/33] Delete unimi/UMIL_TheoSim_EMolteni/CH4_db_minimal directory --- .../CH4_db_minimal/SAVE/ns.db1 | Bin 379903 -> 0 bytes .../CH4_db_minimal/r_setup | 273 ------------------ 2 files changed, 273 deletions(-) delete mode 100644 unimi/UMIL_TheoSim_EMolteni/CH4_db_minimal/SAVE/ns.db1 delete mode 100644 unimi/UMIL_TheoSim_EMolteni/CH4_db_minimal/r_setup diff --git a/unimi/UMIL_TheoSim_EMolteni/CH4_db_minimal/SAVE/ns.db1 b/unimi/UMIL_TheoSim_EMolteni/CH4_db_minimal/SAVE/ns.db1 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MPI+OpenMP+SLK+SLEPC+HDF5_IO Build - http://www.yambo-code.org - - 09/25/2020 at 16:40 yambo_kerr @ unimi-XPS-8930 - ================================================== - - Cores : 1 - Threads per core : 1 - Threads total : 1 - Nodes Computing : 1 - Nodes IO : 1 - - Fragmented WFs : yes - CORE databases : . - Additional I/O : . - Communications : . - Input file : (none) - Report file : ./r_setup - Verbose log/report : no - - Precision : SINGLE - - [RD./SAVE//ns.db1]-------------------------------------------------------------- - Bands : 20 - K-points : 1 - G-vectors : 28671 [RL space] - Components : 3695 [wavefunctions] - Symmetries : 48 [spatial+T-rev] - Spinor components : 1 - Spin polarizations : 1 - Temperature : 0.025852 [ev] - Electrons : 8.000000 - WF G-vectors : 3695 - Max atoms/species : 4 - No. of atom species : 2 - Exact exchange fraction in XC : 0.000000 - Exact exchange screening in XC : 0.000000 - Magnetic symmetries : no - - S/N 006623 ---------------------------------------------- v.05.00.00 r.18656 - - - [02] CORE Variables Setup - ========================= - - - [02.01] Unit cells - ================== - - Cell kind : CUB - Atoms in the cell : H C - number of H atoms : 4 - number of C atoms : 1 - Alat factors : 9.448630 9.448630 9.448630 [a.u.] - - Direct lattice volume : 843.5417 [a.u.] - Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ] - A[ 1 ]: 1.000000 0.000000 0.000000 [iru] - 9.448630 0.000000 0.000000 [cc] - A[ 2 ]: 0.000000 1.000000 0.000000 [iru] - 0.000000 9.448630 0.000000 [cc] - A[ 3 ]: 0.000000 0.000000 1.000000 [iru] - 0.000000 0.000000 9.448630 [cc] - - Recip. lattice volume : 0.294058 [a.u.] - Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ] - B[ 1 ]: 1.000000 0.000000 0.000000 [iku] - 0.664984 0.000000 0.000000 [cc] - B[ 2 ]: 0.000000 1.000000 0.000000 [iku] - 0.000000 0.664984 0.000000 [cc] - B[ 3 ]: 0.000000 0.000000 1.000000 [iku] - 0.000000 0.000000 0.664984 [cc] - - [02.02] Symmetries - ================== - - Inversion symmetry : yes - Spatial inversion : no - Inversion index : 25 - K-space Time-reversal : yes - Magnetic symmetries : no - Time-reversal derived K-space symmetries: 25 48 - Group table correct : yes - Symmetries units : [cc] - - [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 - [S 2]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 - [S 3]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 - [S 4]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 - [S 5]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 - [S 6]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 - [S 7]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 - [S 8]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 - [S 9]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 - [S 10]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 - [S 11]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 - [S 12]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 - [S 13]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 - [S 14]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 - [S 15]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 - [S 16]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 - [S 17]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 - [S 18]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 - [S 19]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 - [S 20]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 - [S 21]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 - [S 22]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 - [S 23]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 - [S 24]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 - [S*25]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 - [S*26]: 1.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 - [S*27]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000 - [S*28]: -1.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 -0.000000 -0.000000 1.000000 - [S*29]: -0.000000 -0.000000 -1.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 - [S*30]: -0.000000 -0.000000 1.000000 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 - [S*31]: -0.000000 -0.000000 1.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 - [S*32]: -0.000000 -0.000000 -1.000000 1.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 - [S*33]: -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -1.000000 -0.000000 -0.000000 - [S*34]: -0.000000 1.000000 -0.000000 -0.000000 -0.000000 1.000000 -1.000000 -0.000000 -0.000000 - [S*35]: -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 1.000000 -0.000000 -0.000000 - [S*36]: -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000 1.000000 -0.000000 -0.000000 - [S*37]: -0.000000 1.000000 -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 - [S*38]: -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 - [S*39]: -0.000000 -1.000000 -0.000000 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 - [S*40]: -0.000000 1.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 - [S*41]: -0.000000 -0.000000 1.000000 -0.000000 -1.000000 -0.000000 1.000000 -0.000000 -0.000000 - [S*42]: -0.000000 -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 -0.000000 - [S*43]: -0.000000 -0.000000 -1.000000 -0.000000 1.000000 -0.000000 1.000000 -0.000000 -0.000000 - [S*44]: -0.000000 -0.000000 1.000000 -0.000000 1.000000 -0.000000 -1.000000 -0.000000 -0.000000 - [S*45]: -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 1.000000 -0.000000 - [S*46]: -1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -1.000000 -0.000000 - [S*47]: 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 1.000000 -0.000000 - [S*48]: 1.000000 -0.000000 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 -1.000000 -0.000000 - - [02.03] Reciprocal space - ======================== - - nG shells : 304 - nG charge : 28671 - nG WFs : 3695 - nC WFs : 3695 - G-vecs. in first 30 shells: [ Number ] - 1 7 19 27 33 57 81 93 123 - 147 171 179 203 251 257 305 341 365 - 389 437 461 485 515 587 619 691 739 - 751 799 847 - ... - Shell energy in first 30 shells: [ mHa ] - 0.00000 221.102 442.203 663.305 884.407 1105.51 1326.61 1768.81 1989.91 - 2211.02 2432.12 2653.22 2874.32 3095.42 3537.63 3758.73 3979.83 4200.93 - 4422.03 4643.14 4864.24 5306.44 5527.54 5748.64 5969.74 6411.95 6633.05 - 7075.25 7296.35 7517.46 - ... - - [02.04] K-grid lattice - ====================== - - Compatible Grid is : 0D - K lattice UC volume : 0.294058 [a.u.] - - IBZ K-points : 1 - BZ K-points : 1 - - K [1] : weight : 1.000000 - : wf components: 3695 - : point-iku : 0.000000 0.000000 0.000000 [iku] - - [02.05] Energies & Occupations - ============================== - - [X] === General === - [X] Electronic Temperature : 0.258606E-1 300.100 [eV K] - [X] Bosonic Temperature : 0.258606E-1 300.100 [eV K] - [X] Finite Temperature mode : yes - [X] El. density : 0.64000E+23 [cm-3] - [X] Fermi Level : -5.580696 [eV] - - [X] === Gaps and Widths === - [X] Conduction Band Min : 5.015940 [eV] - [X] Valence Band Max : -2.030403 [eV] - [X] Filled Bands : 4 - [X] Empty Bands : 5 20 - [X] Direct Gap : 7.046342 [eV] - - - E @ K [1]: [eV] - -9.42903 -2.03041 -2.03040 -2.03040 5.01594 9.42903 9.42903 10.36538 - - [03] Transferred momenta grid - ============================= - - - IBZ Q-points : 1 - BZ Q-points : 1 - - Q [1] : weight : 1.000000 - : point-iku : 0.000000 0.000000 0.000000 [iku] - - Indices for polarization function - Indices: Self-Energy - - [WR./SAVE//ndb.kindx]----------------------------------------------------------- - Fragmentation : no - Polarization last K : 1 - QP states : 1 1 - X grid is uniform : yes - BS scattering : no - COLL scattering : no - - S/N 006623 ---------------------------------------------- v.05.00.00 r.18656 - - - [04] Timing Overview - ==================== - - Clock: global - io_ATMPROJ_pwscf : 0.0000s CPU - io_COL_CUT : 0.0000s CPU - io_DIPOLES : 0.0000s CPU - io_BS : 0.0000s CPU - io_KB_abinit : 0.0000s CPU - io_HF : 0.0000s CPU - io_RT_components : 0.0000s CPU (2 calls, 0.010 msec avg) - io_ELPH : 0.0000s CPU (2 calls, 0.010 msec avg) - io_Double_Grid : 0.0000s CPU - io_COLLISIONS : 0.0000s CPU (3 calls, 0.010 msec avg) - io_WF : 0.0015s CPU - io_KB_pwscf : 0.0023s CPU - io_QINDX : 0.0036s CPU (3 calls, 1.199 msec avg) - bz_samp_indexes : 0.0043s CPU - io_GROT : 0.0089s CPU (3 calls, 2.981 msec avg) - - [05] Game Over & Game summary - ============================= - - 09/25/2020 at 16:40 yambo_kerr @ unimi-XPS-8930 [start] - 09/25/2020 at 16:40 [end] - - - .-ACKNOWLEDGMENT - | - | The users of YAMBO have little formal obligations with respect to - | the YAMBO group (those specified in the GNU General Public - | License, http://www.gnu.org/copyleft/gpl.txt). However, it is - | common practice in the scientific literature, to acknowledge the - | efforts of people that have made the research possible. In this - | spirit, please find below the reference we kindly ask you to use - | in order to acknowledge YAMBO - | - | Many-body perturbation theory calculations using the yambo code - | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, - | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito, - | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini. - | J. Phys.: Condens. Matter 31, 325902 (2019). - | - | Yambo: An ab initio tool for excited state calculations - | A. Marini, C. Hogan, M. Grüning, D. Varsano - | Computer Physics Communications 180, 1392 (2009). - | - - .-Input file (none) - | ElecTemp= 0.025861 eV # Electronic Temperature - | BoseTemp= 0.025861 eV # Bosonic Temperature - | %QptCoord # [KPT] [iku] Q-points coordinates (compatibility) - | % From d5ffc5c216512582782dd480ec4040f8eb438d6b Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 10:48:13 +0200 Subject: [PATCH 18/33] Delete unimi/UMIL_TheoSim_EMolteni/parser.py --- unimi/UMIL_TheoSim_EMolteni/parser.py | 968 -------------------------- 1 file changed, 968 deletions(-) delete mode 100644 unimi/UMIL_TheoSim_EMolteni/parser.py diff --git a/unimi/UMIL_TheoSim_EMolteni/parser.py b/unimi/UMIL_TheoSim_EMolteni/parser.py deleted file mode 100644 index 2e0551b8..00000000 --- a/unimi/UMIL_TheoSim_EMolteni/parser.py +++ /dev/null @@ -1,968 +0,0 @@ -# -# Copyright The NOMAD Authors. -# -# This file is part of NOMAD. -# See https://nomad-lab.eu for further info. -# -# Licensed under the Apache License, Version 2.0 (the "License"); -# you may not use this file except in compliance with the License. -# You may obtain a copy of the License at -# -# http://www.apache.org/licenses/LICENSE-2.0 -# -# Unless required by applicable law or agreed to in writing, software -# distributed under the License is distributed on an "AS IS" BASIS, -# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. -# See the License for the specific language governing permissions and -# limitations under the License. -# -import os -import numpy as np -import logging -from datetime import datetime -from netCDF4 import Dataset # pylint: disable=no-name-in-module -from ase.data import chemical_symbols - -from nomad.parsing.file_parser import TextParser, Quantity, FileParser -from nomad.units import ureg -from runschema.run import Run, Program, TimeRun -from runschema.system import System, Atoms -from runschema.method import Method -from runschema.calculation import Calculation, Energy, EnergyEntry, BandEnergies -from .metainfo.yambo import ( - x_yambo_dipoles, - x_yambo_dynamic_dielectric_matrix_fragment, - x_yambo_io, - x_yambo_dynamic_dielectric_matrix, - x_yambo_local_xc_nonlocal_fock, - x_yambo_dyson, - x_yambo_local_xc_nonlocal_fock_bandenergies, - x_yambo_bare_xc, - x_yambo_bare_xc_bandenergies, - x_yambo_module, - x_yambo_transferred_momenta, -) - - -class MainfileParser(TextParser): - def __init__(self): - super().__init__() - - def init_quantities(self): - re_f = r'[-+]*\d*\.\d+[Ee]*[-+]*\d*' - - - - - io_quantities = [ - - Quantity( - 'key_value', - r'([A-Z\d].+?)(?:\(.+\)|\[.+\]| |)(:.+?)(?:\[|\n)', - str_operation=lambda x: [v.strip() for v in x.split(':')], - repeats=True, - ), - Quantity('file', r'\[(?:RD|WR)(.+?)\]', dtype=str), - Quantity('sn', r'- S/N *(\d+)', dtype=str), - ] - - energies_quantities = [ - Quantity( - 'fermi', rf'Fermi Level.+?: +({re_f})', dtype=np.float64, unit=ureg.eV - ), - Quantity( - 'conduction', - rf'Conduction Band Min +: +({re_f})', - dtpye=np.float64, - unit=ureg.eV, - ), - Quantity( - 'valence', - rf'Valence Band Max +: +({re_f})', - dtpye=np.float64, - unit=ureg.eV, - ), - Quantity( - 'valence_conduction', - rf'VBM / CBm +\[ev\]: +({re_f}) +({re_f})', - dtpye=np.dtype(np.float64), - unit=ureg.eV, - ), - Quantity( - 'x_yambo_filled_bands', - r'Filled Bands +: +(\d+)', - dtype=np.int32, - str_operation=lambda x: [1, int(x)], - ), - Quantity( - 'x_yambo_empty_bands', - r'Empty Bands +: +([\d ]+)', - dtype=np.dtype(np.int32), - ), - Quantity( - 'x_yambo_electronic_temperature', - rf'Electronic Temp.+?: +{re_f} +({re_f})', - dtype=np.float64, - unit=ureg.kelvin, - ), - Quantity( - 'x_yambo_bosonic_temperature', - rf'Bosonic +Temp.+?: +{re_f} +({re_f})', - dtype=np.float64, - unit=ureg.kelvin, - ), - Quantity( - 'x_yambo_finite_temperature_mode', - r'Finite Temperature mode: +(\S+)', - str_operation=lambda x: x == 'yes', - ), - Quantity( - 'x_yambo_electronic_density', - rf'El\. density.+?: +(.+?)(?:\[|\n)', - str_operation=lambda x: x.strip().split()[-1], - dtype=np.float64, - ), - Quantity( - 'states_summary', - r'States summary +: Full +Metallic +Empty\s+(.+)', - str_operation=lambda x: [v.split('-') for v in x.strip().split()], - ), - Quantity( - 'x_yambo_indirect_gaps', - rf'Indirect Gaps.+?: +({re_f}) +({re_f})', - dtype=np.dtype(np.float64), - unit=ureg.eV, - ), - Quantity( - 'x_yambo_direct_gaps', - rf'Direct Gaps.+?: +({re_f}) +({re_f})', - dtype=np.dtype(np.float64), - unit=ureg.eV, - ), - Quantity( - 'x_yambo_indirect_gap', - rf'Indirect Gap.+?: +({re_f})', - dtype=np.float64, - unit=ureg.eV, - ), - Quantity( - 'x_yambo_direct_gap', - rf'Direct Gap.+?: +({re_f})', - dtype=np.float64, - unit=ureg.eV, - ), - Quantity( - 'x_yambo_direct_gap_kpoint', - r'Direct Gap localized at k-point.+?: +(\d+)', - dtype=np.int32, - ), - Quantity( - 'x_yambo_indirect_gap_kpoints', - r'Indirect Gap between k-points.+?: +(\d+) +(\d+)', - dtype=np.int32, - ), - ] - - -### -# def rescaled_simulation_cell(self, simulation_cell, alat_factors): -# rescaled_simulation_cell = np.zeros((3,3)) -# for i in range(0, 3): -# for j in range(0, 3): -# rescaled_simulation_cell[i][j] = simulation_cell[i][j] * alat_factors[i] -# return rescaled_simulation_cell -### - - qp_properties_quantity = Quantity( - 'qp_properties', - r'QP properties and I/O([\s\S]+? S/N \d+.+)', - sub_parser=TextParser( - quantities=[ - Quantity( - 'qp_energy', - r'(QP \[eV\] @ K[\s\S]+?)\n *\n', - repeats=True, - sub_parser=TextParser( - quantities=[ - Quantity( - 'band', - rf'B= *(\d+) Eo= *({re_f}) E= *({re_f}) E-Eo= *({re_f}) ' - rf'Re\(Z\)= *({re_f}) Im\(Z\)= *({re_f}) nlXC= *({re_f}) lXC= *({re_f}) So= *({re_f})', - repeats=True, - dtype=np.dtype(np.float64), - ), - Quantity( - 'kpoint', - r'K *\[\d+\].+?\: *(.+)', - dtype=np.dtype(np.float64), - ), - ] - ), - ), - Quantity( - 'output', - r'(\[WR.+?\.QP\][\s\S]+?- S/N \d+.+)', - repeats=True, - sub_parser=TextParser(quantities=io_quantities), - ), - ] - ), - ) - - module_quantities = [ - Quantity( - 'dipoles', - r'Dipoles *\n([\s\S]+?)\n *\[\d+\]', - sub_parser=TextParser( - quantities=[ - Quantity( - 'input', - r'(\[RD.+?\][\s\S]+?- S/N \d+.+)', - repeats=True, - sub_parser=TextParser(quantities=io_quantities), - ), - Quantity( - 'output', - r'(\[WR.+?\.dipoles\][\s\S]+?- S/N \d+.+)', - repeats=True, - sub_parser=TextParser(quantities=io_quantities), - ), - ] - ), - ), - Quantity( - 'local_xc_nonlocal_fock', - r'Local Exchange-Correlation \+ Non-Local Fock([\s\S]+?(?:\n *\[\d+\]|\Z))', - sub_parser=TextParser( - quantities=[ - Quantity( - 'output', - r'(\[WR.+?\.HF_and_locXC\][\s\S]+?- S/N \d+.+)', - repeats=True, - sub_parser=TextParser(quantities=io_quantities), - ), - Quantity( - 'x_yambo_plane_waves_vxc', - r'\[VXC\] Plane waves : *(\d+)', - dtype=np.int32, - ), - Quantity( - 'x_yambo_plane_waves_exs', - r'\[EXS\] Plane waves : *(\d+)', - dtype=np.int32, - ), - Quantity( - 'x_yambo_mesh_size', - r'Mesh size: *(\d+) *(\d+) *(\d+)', - dtype=np.dtype(np.int32), - ), - Quantity( - 'energy_xc', - rf'E_xc *: *({re_f}) \[Ha\]', - dtype=np.float64, - unit='hartree', - ), - Quantity( - 'corrections', - r'Corrections @ K \[\d+\] *: *\[eV\]([\s\S]+?)\n *\n', - repeats=True, - sub_parser=TextParser( - quantities=[ - Quantity( - 'band', - rf'\<\d+\|nlXC\|\d+\> *= *({re_f}) *{re_f} \<\d+\|lXC\|\d+\> *= *({re_f}) *{re_f}', - repeats=True, - dtype=np.dtype(np.float64), - ), - Quantity( - 'band_sp', - rf'\<\d+\((?:up|dn)\)\|nlXC\|\d+\((?:up|dn)\)\> *= *({re_f}) *{re_f} ' - rf'\<\d+\((?:up|dn)\)\|lXC\|\d+\((?:up|dn)\)\> *= *({re_f}) *{re_f}', - repeats=True, - dtype=np.dtype(np.float64), - ), - ] - ), - ), - Quantity( - 'hf_occupations', - r'Hartree-Fock occupations report([\s\S]+?)(?:\n *\[\d+|\Z)', - sub_parser=TextParser(quantities=energies_quantities), - ), - ] - ), - ), - # TODO add support for em1d - Quantity( - 'dynamic_dielectric_matrix', - r'Dynamic.+?Dielectric Matrix([\s\S]+?(?:\n *\[\d+\]|\Z))', - sub_parser=TextParser( - quantities=[ - Quantity( - 'output', - r'(\[WR.+?(?:pp|em1d|dip_iR_and_P)\][\s\S]+?- S/N \d+.+)', - repeats=True, - sub_parser=TextParser(quantities=io_quantities), - ), - Quantity( - 'x_yambo_mesh_size', - r'Mesh size: *(\d+) *(\d+) *(\d+)', - dtype=np.dtype(np.int32), - ), - ] - ), - ), - Quantity( - 'bare_xc', - r'Bare local and non-local Exchange-Correlation([\s\S]+?(?:\n *\[\d+\]|\Z))', - sub_parser=TextParser( - quantities=[ - Quantity( - 'output', - r'(\[WR.+?\.HF_and_locXC\][\s\S]+?- S/N \d+.+)', - repeats=True, - sub_parser=TextParser(quantities=io_quantities), - ), - Quantity( - 'xc_hf_dft', - r'XC HF and DFT \[eV\]([\s\S]+?)\n *\n', - repeats=True, - sub_parser=TextParser( - quantities=[ - Quantity( - 'band', - rf'\<\d+\|HF\|\d+\> *= *({re_f}) *{re_f} *\<\d+\|DFT\|\d+\> *= *({re_f}) *{re_f}', - repeats=True, - dtype=np.dtype(np.float64), - ) - ] - ), - ), - Quantity( - 'hf_occupations', - r'HF occupations report([\s\S]+?Direct Gaps.+)', - sub_parser=TextParser(quantities=energies_quantities), - ), - ] - ), - ), - Quantity( - 'dyson', - r'Dyson equation: Newton solver([\s\S]+?(?:\n *\[\d+\]|\Z))', - sub_parser=TextParser( - quantities=[ - qp_properties_quantity, - Quantity( - 'g0w0', - r'G0W0([\s\S]+?\n *\[\d+\.\d+\])', - sub_parser=TextParser( - quantities=[ - Quantity( - 'x_yambo_bands_range', - r'Bands range *: *(\d+) *(\d+)', - dtype=np.dtype(np.int32), - ), - Quantity( - 'x_yambo_g_damping', - rf'G damping.+?: *({re_f})', - dtype=np.float64, - ), - Quantity( - 'x_yambo_mesh_size', - r'Mesh size: *(\d+) *(\d+) *(\d+)', - dtype=np.dtype(np.int32), - ), - Quantity( - 'input', - r'(\[RD.+?\.pp\][\s\S]+?- S/N \d+.+)', - repeats=True, - sub_parser=TextParser(quantities=io_quantities), - ), - ] - ), - ), - ] - ), - ), - ] - - self._quantities = [ - Quantity( - 'version', r'Version ([\d.]+ Revision \d+)', flatten=False, dtype=str - ), - Quantity('hash', r'Hash (\S+)', dtype=str), - Quantity('build', r'(\S+) Build', dtype=str), - Quantity( - 'date_start', - r' (\d\d/\d\d/\d\d\d\d) at (\d\d:\d\d) YAMBO @ .+', - flatten=False, - dtype=str, - ), - Quantity( - 'cpu_files_io', - r'((?:Cores |CPU structure)[\s\S]+?)\n *\[\d+\]', - sub_parser=TextParser( - quantities=[ - Quantity( - 'parameters', - r'([A-Z][\w/ ]+).*?(?: is | in |: ) *(\S+)', - repeats=True, - str_operation=lambda x: [ - v.strip() for v in x.rsplit(' ', 1) - ], - ), - Quantity( - 'input', - r'( \[RD.+[\s\S]+?- S/N \d+.+)', - repeats=False, - sub_parser=TextParser(quantities=io_quantities), - ), - ] - ), - ), - Quantity( - 'core_variables_setup', - r'(CORE Variables Setup[\s\S]+?)\n *\[\d+\]', - sub_parser=TextParser( - quantities=[ - Quantity( - 'energies_occupations', - r'Energies.+?& Occupations([\s\S]+?)(?:\[0|\Z)', - sub_parser=TextParser( - quantities=energies_quantities - + [ - Quantity( - 'eigenenergies', - rf'Energy unit is electronVolt \[eV\]([\s\S]+E *{re_f} *{re_f} *{re_f}.+)', - sub_parser=TextParser( - quantities=[ - Quantity( - 'energies', - rf'\n *E *({re_f} .+)', - repeats=True, - dtype=np.dtype(np.float64), - ), - Quantity( - 'kpoints', - rf'({re_f} *{re_f} *{re_f}) \(rlu\)', - repeats=True, - dtype=np.dtype(np.float64), - ), - Quantity( - 'kpoints_weights', - rf'weight +({re_f})', - repeats=True, - dtype=np.float64, - ), - ] - ), - ) - ] - ), - ) - ] - ), - ), - Quantity( - 'transferred_momenta', - r'Transferred momenta grid([\s\S]+?)\n *\[\d+\]', - sub_parser=TextParser( - quantities=[ - Quantity( - 'input', - r'( \[RD.+[\s\S]+?- S/N \d+.+)', - repeats=True, - sub_parser=TextParser(quantities=io_quantities), - ), - Quantity( - 'qpoints', - rf'Q \[\d+\] *: *({re_f}) *({re_f}) *({re_f}) *\(iku\) \* weight *({re_f})', - repeats=True, - dtype=np.dtype(np.float64), - ), - Quantity( - 'module', - r'((?:Dipoles *\n|Dynamic Dielectric|Dyson|Bare local|Local Exchange)[\s\S]+?\n *\[\d+\.\d+\])', - repeats=True, - sub_parser=TextParser(quantities=module_quantities), - ), - qp_properties_quantity, - ] - ), - ), - Quantity( - 'module', - r'((?:Dipoles *\n|Dynamic.+?Dielectric|Dyson|Bare local|Local Exchange)[\s\S]+?\n *\[\d+\])', - repeats=True, - sub_parser=TextParser(quantities=module_quantities), - ), - Quantity( - 'io', - r'(Version [\s\S]+?)(Unit cells [\s\S]+?)', - repeats=False, - sub_parser=TextParser(quantities=io_quantities), - ), - ] - - - -class NetCDFParser(FileParser): - def __init__(self): - super().__init__() - - def init_parameters(self): - self._keys = [] - - @property - def netcdf_file(self): - if self._file_handler is None: - try: - self._file_handler = Dataset(self.mainfile) - except Exception: - self.logger.warning('Error loading file.') - - return self._file_handler - - def parse(self, key=None): - self._results = dict() if self._results is None else self._results - if self.netcdf_file is None: - return - - self._keys = list(self.netcdf_file.variables.keys()) - for netcdf_variable in self._keys: - self._results[netcdf_variable] = self.netcdf_file.variables[ - netcdf_variable - ][:].data - - -class InputParser(TextParser): - def __init__(self): - super().__init__() - - def init_quantities(self): - def str_to_key_block(val_in): - val = val_in.strip().split('\n') - return val[0].strip(), [ - np.array(v.split('#')[0].split('|')[:-1], dtype=np.float64) - for v in val[1:] - ] - - self._quantities = [ - Quantity('key_value', r'\n *(\w+) *= *(.+) *#*', repeats=True), - Quantity( - 'key_block', - r'\n *\% *(\w+)([\s\S]+?)\%', - repeats=True, - str_operation=str_to_key_block, - ), - ] - - -class YamboParser: - def __init__(self): - self.mainfile_parser = MainfileParser() - self.input_parser = InputParser() - self.netcdf_parser = NetCDFParser() - self.metainfo_map = { - 'cpu': 'cores', - 'threads': 'threads_per_core', - 'threads_tot': 'threads_total', - 'io_nodes': 'nodes_io', - } - self._module = None - - def init_parser(self): - self.mainfile_parser.mainfile = self.filepath - self._module = None - - def parse_method(self, source, target=None): - if source is None: - return - - if target is None: - method = Method() - self.archive.run[-1].method.append(method) - else: - method = target - - section = self._module() - section_def = method.m_def.all_sub_sections_by_section.get(self._module.m_def)[ - 0 - ] - method.m_add_sub_section(section_def, section) - - for input in source.get('input', []): - parameters = {key.strip(): val for key, val in input.get('key_value', [])} - x_yambo_input = x_yambo_io() - section.x_yambo_input.append(x_yambo_input) - x_yambo_input.x_yambo_file = input.file - x_yambo_input.x_yambo_sn = input.sn - x_yambo_input.x_yambo_parameters = parameters - - for output in source.get('output', []): - parameters = {key.strip(): val for key, val in output.get('key_value', [])} - x_yambo_output = x_yambo_io() - section.x_yambo_output.append(x_yambo_output) - x_yambo_output.x_yambo_file = output.file - x_yambo_output.x_yambo_sn = output.sn - x_yambo_output.x_yambo_parameters = parameters - - for key, val in source.items(): - if key.startswith('x_yambo'): - setattr(section, key, val) - - def parse_calculation(self, source, target=None): - if source is None: - return - - if target is None: - calc = Calculation() - self.archive.run[-1].calculation.append(calc) - else: - calc = target - valence_conduction = source.get( - 'valence_conduction', - [source.get('valence', 0.0), source.get('conduction', 0.0)], - ) - - - - calc.energy = Energy( - fermi=source.get('fermi', 0.0), - highest_occupied=valence_conduction[0], - lowest_unoccupied=valence_conduction[1], - ) - - states = source.states_summary - if states is not None: - calc.x_yambo_filled_bands = [int(s) for s in states[0]] - calc.x_yambo_empty_bands = [int(s) for s in states[-1]] - - if self.netcdf_parser.EIGENVALUES is not None: - eigenvalues = BandEnergies() - calc.eigenvalues.append(eigenvalues) - eigenvalues.kpoints = np.transpose(self.netcdf_parser.get('K-POINTS')) - eigenvalues.energies = self.netcdf_parser.EIGENVALUES * ureg.eV - - elif source.eigenenergies is not None: - eigenvalues = BandEnergies() - calc.eigenvalues.append(eigenvalues) - eigenvalues.kpoints = source.eigenenergies.kpoints - eigenvalues.kpoints_weights = source.eigenenergies.kpoints_weights - # TODO deal with spin polarized data - energies = source.eigenenergies.energies - eigenvalues.energies = ( - np.reshape( - energies, - ( - 1, - len(eigenvalues.kpoints), - np.size(energies) // len(eigenvalues.kpoints), - ), - ) - * ureg.eV - ) - - if ( - self.netcdf_parser.QP_E_Eo_Z is not None - or self.netcdf_parser.QP_E is not None - ): - gw_band_energies = BandEnergies() - calc.eigenvalues.append(gw_band_energies) - n_spin = self.netcdf_parser.QP_table.shape[1] // 2 - gw_band_energies.kpoints = self.netcdf_parser.QP_kpts.T - if self.netcdf_parser.QP_E_Eo_Z is not None: - qp_energy, bare_energy, z = self.netcdf_parser.QP_E_Eo_Z[0].T - else: - qp_energy = self.netcdf_parser.QP_E.T[0] - bare_energy = self.netcdf_parser.QP_Eo - z = self.netcdf_parser.QP_Z.T[0] - # TODO verify if indeed energies are only for one kpoint - shape = (n_spin, 1, len(qp_energy) // n_spin) - gw_band_energies.value_qp = np.reshape(qp_energy, shape) * ureg.hartree - gw_band_energies.value_ks = np.reshape(bare_energy, shape) * ureg.hartree - gw_band_energies.qp_linearization_prefactor = np.reshape(z, shape) - - elif source.qp_energy is not None: - gw_band_energies = BandEnergies() - calc.eigenvalues.append(gw_band_energies) - qp_energy = source.qp_energy - gw_band_energies.kpoints = [q.kpoint for q in qp_energy] - energies = np.transpose([q.band for q in qp_energy]) - qp_energy = energies[2].T - gw_band_energies.value_qp = ( - np.reshape(qp_energy, (1, *np.shape(qp_energy))) * ureg.eV - ) - gw_band_energies.value_ks = ( - np.reshape(energies[1].T, (1, *np.shape(qp_energy))) * ureg.eV - ) - gw_band_energies.qp_linearization_prefactor = np.reshape( - energies[4].T, (1, *np.shape(qp_energy)) - ) - - if self.netcdf_parser.Sx_Vxc is not None or self.netcdf_parser.Sx is not None: - n_spin = self.netcdf_parser.QP_table.shape[1] // 2 - if calc.eigenvalues: - gw_band_energies = calc.eigenvalues[-1] - else: - gw_band_energies = BandEnergies() - calc.eigenvalues.append(gw_band_energies) - if self.netcdf_parser.Sx_Vxc is not None: - if self.netcdf_parser.Sx_Vxc.shape[0] % 8 == 0: - qp = self.netcdf_parser.Sx_Vxc.reshape(-1, 8).T - sx, vxc = qp[4], qp[6] - else: - qp = self.netcdf_parser.Sx_Vxc.reshape(-1, 7).T - sx, vxc = qp[3], qp[5] - else: - sx = self.netcdf_parser.Sx.T[0] - vxc = self.netcdf_parser.Vxc.T[0] - shape = (n_spin, 1, len(sx) // n_spin) - gw_band_energies.value_exchange = np.reshape(sx, shape) - gw_band_energies.value_xc_potential = np.reshape(vxc, shape) - - for key, val in source.items(): - if key.startswith('x_yambo') and val is not None: - setattr(calc, key, val) - - return calc - - def parse_input(self): - if self.mainfile_parser.cpu_files_io.input is None: - return - - run = self.archive.run[-1] - - # read structure data from netcdf input file - self.netcdf_parser.mainfile = os.path.join( - self.maindir, self.mainfile_parser.cpu_files_io.input.file - ) - if self.netcdf_parser.mainfile is not None: - system = System() - run.system.append(system) - positions = self.netcdf_parser.get('ATOM_POS', []) - max_n_atoms = self.netcdf_parser.get('MAX_ATOMS') - n_atoms = self.netcdf_parser.N_ATOMS - atom_numbers = np.hstack( - [ - [self.netcdf_parser.atomic_numbers[int(n)]] * int(n_atoms[int(n)]) - for n in range(len(n_atoms)) - ] - ) - -# we define the process_and_select function within the parse_input function - def process_and_select(positions, max_n_atoms, n_atoms): - - positions = np.array(positions) - blocks = [] - selected = [] - - positions = positions.reshape(-1, 3) - - n_points = positions.shape[0] - n_blocks = int( int(n_points) // int(max_n_atoms) ) - - for i in range(n_blocks): - start_idx = int(i) * int(max_n_atoms) - end_idx = (int(i) + 1) * int(max_n_atoms) - block = positions[start_idx:end_idx] - blocks.append(block) - - - for i, block in enumerate(blocks): - n_to_select = int(n_atoms[int(i)]) - selected_from_block = block[:n_to_select] - for point in selected_from_block: - selected.append(point) - - positions=np.array(selected) - - return positions - - positions = process_and_select(positions, max_n_atoms, n_atoms) - - - system.atoms = Atoms( - positions = positions * ureg.bohr, - labels=[chemical_symbols[int(n)] for n in atom_numbers], - ) -########################## - - if self.netcdf_parser.LATTICE_VECTORS is not None: - system.atoms.lattice_vectors = ( - self.netcdf_parser.LATTICE_VECTORS * ureg.bohr - ) - - - # reference calculation - energies_occupations = self.mainfile_parser.get('core_variables_setup', {}).get( - 'energies_occupations' - ) - self.parse_calculation(energies_occupations) - - # input parameters from mainfile - input = x_yambo_io() - run.x_yambo_input = input - input.x_yambo_file = self.mainfile_parser.cpu_files_io.input.file - input.x_yambo_sn = self.mainfile_parser.cpu_files_io.input.sn - parameters = { - key.strip(): val - for key, val in self.mainfile_parser.cpu_files_io.input.get('key_value', []) - } - input.x_yambo_parameters = parameters - - def parse_dynamic_dielectric_matrix(self, module): - source = module.dynamic_dielectric_matrix - if source is None: - return - - self._module = x_yambo_dynamic_dielectric_matrix - self.parse_method(source) - - for output in source.get('output', []): - path = os.path.join(self.maindir, os.path.dirname(output.get('file', ''))) - if not os.path.isdir(path): - continue - ddm = self.archive.run[-1].method[-1].x_yambo_dynamic_dielectric_matrix[-1] - for filename in os.listdir(path): - if 'pp_fragment_' not in filename: - continue - self.netcdf_parser.mainfile = os.path.join(path, filename) - if self.netcdf_parser.mainfile is None: - continue - fragment = x_yambo_dynamic_dielectric_matrix_fragment() - ddm.x_yambo_fragment.append(fragment) - self.netcdf_parser.parse() - for key in self.netcdf_parser._keys: - val = self.netcdf_parser.get(key) - if key.startswith('FREQ_PARS_sec_iq'): - fragment.x_yambo_FREQ_PARS_sec_iq = val - elif key.startswith('FREQ_sec_iq'): - fragment.x_yambo_FREQ_sec_iq = val - elif key.startswith('X_Q'): - fragment.x_yambo_X_Q = val - - def parse_local_xc_nonlocal_fock(self, module): - source = module.local_xc_nonlocal_fock - if source is None: - return - - self._module = x_yambo_local_xc_nonlocal_fock - self.parse_method(source) - calc = self.parse_calculation(source.hf_occupations) - - if source.corrections is not None: - if calc is None: - calc = Calculation() - self.archive.run[-1].calculation.append(calc) - if len(calc.x_yambo_local_xc_nonlocal_fock_bandenergies) == 0: - band_energy = x_yambo_local_xc_nonlocal_fock_bandenergies() - calc.x_yambo_local_xc_nonlocal_fock_bandenergies.append(band_energy) - nspin = 2 if source.corrections[0].band_sp else 1 - band = np.array( - [c.band_sp if nspin == 2 else c.band for c in source.corrections] - ) - band_reshaped = np.zeros((len(band), nspin, len(band[0]) // nspin, 2)) - for n in range(nspin): - band_reshaped[:, n] = band[:, :] if nspin == 1 else band[:, n::2] - sx, vxc = band_reshaped.T - band_energy.x_yambo_sx = sx.transpose(1, 2, 0) * ureg.eV - band_energy.x_yambo_vxc = vxc.transpose(1, 2, 0) * ureg.eV - - if source.energy_xc is not None: - calc.energy = Energy(xc=EnergyEntry(value=source.energy_xc)) - - def parse_bare_xc(self, module): - source = module.bare_xc - if source is None: - return - - self._module = x_yambo_bare_xc - self.parse_method(source) - calc = self.parse_calculation(source.hf_occupations) - if source.xc_hf_dft is not None: - if calc is None: - calc = Calculation() - self.archive.run[-1].calculation.append(calc) - if len(calc.x_yambo_bare_xc_bandenergies) == 0: - band_energy = x_yambo_bare_xc_bandenergies() - calc.x_yambo_bare_xc_bandenergies.append(band_energy) - hf, dft = np.transpose([h.band for h in source.xc_hf_dft]) - hf, dft = hf.T, dft.T - band_energy.x_yambo_hf = np.reshape(hf, (1, *np.shape(hf))) * ureg.eV - band_energy.x_yambo_dft = np.reshape(dft, (1, *np.shape(dft))) * ureg.eV - - def parse_dipoles(self, module): - source = module.dipoles - if source is None: - return - self._module = x_yambo_dipoles - self.parse_method(source) - - def parse_dyson(self, module): - source = module.dyson - if source is None: - return - - self._module = x_yambo_dyson - - if source.g0w0 is not None: - self.parse_method(source.g0w0) - - if source.qp_properties is not None: - self.parse_method(source.qp_properties, self.archive.run[-1].method[-1]) - for output in source.qp_properties.get('output', []): - self.netcdf_parser.mainfile = os.path.join( - self.maindir, output.get('file', '') - ) - self.netcdf_parser.parse() - self.parse_calculation(source.qp_properties) - - def parse(self, filepath, archive, logger): - self.filepath = os.path.abspath(filepath) - self.archive = archive - self.maindir = os.path.dirname(self.filepath) - self.logger = logger if logger is not None else logging - - self.init_parser() - - run = Run() - self.archive.run.append(run) - run.program = Program( - name='YAMBO', - version=self.mainfile_parser.get('version', ''), - x_yambo_build=self.mainfile_parser.get('build', ''), - x_yambo_hash=self.mainfile_parser.get('hash', ''), - ) - date = datetime.strptime( - self.mainfile_parser.get('date_start', '01/01/1970 00:00'), '%d/%m/%Y %H:%M' - ) - datetime(1970, 1, 1) - run.time_run = TimeRun(date_start=date.total_seconds()) - - if self.mainfile_parser.cpu_files_io is not None: - self.parse_input() - for key, val in self.mainfile_parser.cpu_files_io.parameters: - key = key.strip().replace('/', '').replace(' ', '_').lower() - val = val == 'yes' if val in ['yes', 'no'] else val - setattr(run, 'x_yambo_%s' % key, val) - - def parse_module(module): - self.parse_dipoles(module) - self.parse_dynamic_dielectric_matrix(module) - self.parse_local_xc_nonlocal_fock(module) - self.parse_bare_xc(module) - self.parse_dyson(module) - - if self.mainfile_parser.transferred_momenta is not None: - self._module = x_yambo_transferred_momenta - self.parse_method(self.mainfile_parser.transferred_momenta) - self.parse_calculation( - self.mainfile_parser.transferred_momenta.qp_properties - ) - for module in self.mainfile_parser.transferred_momenta.get('module', []): - parse_module(module) - - for module in self.mainfile_parser.get('module', []): - parse_module(module) - - self.netcdf_parser.close() From 501a736e3b9b8a066ea7cdcf069e56941798360b Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 10:48:22 +0200 Subject: [PATCH 19/33] Delete unimi/UMIL_TheoSim_EMolteni/test_yamboparser.py --- .../UMIL_TheoSim_EMolteni/test_yamboparser.py | 232 ------------------ 1 file changed, 232 deletions(-) delete mode 100644 unimi/UMIL_TheoSim_EMolteni/test_yamboparser.py diff --git a/unimi/UMIL_TheoSim_EMolteni/test_yamboparser.py b/unimi/UMIL_TheoSim_EMolteni/test_yamboparser.py deleted file mode 100644 index ce5daeb6..00000000 --- a/unimi/UMIL_TheoSim_EMolteni/test_yamboparser.py +++ /dev/null @@ -1,232 +0,0 @@ -# -# Copyright The NOMAD Authors. -# -# This file is part of NOMAD. See https://nomad-lab.eu for further info. -# -# Licensed under the Apache License, Version 2.0 (the "License"); -# you may not use this file except in compliance with the License. -# You may obtain a copy of the License at -# -# http://www.apache.org/licenses/LICENSE-2.0 -# -# Unless required by applicable law or agreed to in writing, software -# distributed under the License is distributed on an "AS IS" BASIS, -# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. -# See the License for the specific language governing permissions and -# limitations under the License. -# - -import pytest -import numpy as np - -from nomad.datamodel import EntryArchive -from electronicparsers.yambo import YamboParser - - -def approx(value, abs=0, rel=1e-6): - return pytest.approx(value, abs=abs, rel=rel) - - -@pytest.fixture(scope='module') -def parser(): - return YamboParser() - - -def test_0(parser): - archive = EntryArchive() - parser.parse('tests/data/yambo/hBN/r_setup', archive, None) - - run = archive.run[-1] - assert run.program.version == '5.0.4 Revision 19598' - assert run.program.x_yambo_hash == '20b2ffa04' - assert run.x_yambo_threads_per_core == 1 - assert run.x_yambo_fragmented_wfs - - system = run.system[0] - assert system.atoms.positions[2][1].magnitude == approx(-7.20417507e-11) - assert system.atoms.labels[3] == 'N' - assert system.atoms.lattice_vectors[0][1].magnitude == approx(-1.24779986e-10) - - calc = run.calculation[0] - assert calc.energy.fermi.magnitude == approx(8.18834506e-19) - assert calc.energy.lowest_unoccupied.magnitude == approx(6.21331789e-19) - assert calc.x_yambo_electronic_density == approx(0.46037e24) - assert not calc.x_yambo_finite_temperature_mode - assert calc.x_yambo_filled_bands[1] == 8 - assert calc.x_yambo_direct_gap.magnitude == approx(6.87318075e-19) - eigenvalues = calc.eigenvalues[0] - assert eigenvalues.kpoints[6][1] == approx(-0.49999997) - assert eigenvalues.energies[0][6][7].magnitude == approx(2.76666665e-20) - - -def test_1(parser): - archive = EntryArchive() - parser.parse( - 'tests/data/yambo/hBN/r-10b_1Ry_HF_and_locXC_gw0_em1d_ppa', archive, None - ) - - run = archive.run[-1] - method = run.method - assert len(method) == 5 - assert ( - method[0] - .x_yambo_transferred_momenta[0] - .x_yambo_input[0] - .x_yambo_parameters['Sigma scattering'] - == 'yes' - ) - assert ( - method[1].x_yambo_dipoles[0].x_yambo_input[0].x_yambo_file - == './SAVE//ns.kb_pp_pwscf' - ) - assert method[1].x_yambo_dipoles[0].x_yambo_input[0].x_yambo_sn == '009327' - assert ( - method[1] - .x_yambo_dipoles[0] - .x_yambo_output[0] - .x_yambo_parameters['Fragmentation'] - == 'yes' - ) - assert method[2].x_yambo_dynamic_dielectric_matrix[0].x_yambo_output[ - 0 - ].x_yambo_parameters['BZ Q point size factor'] == approx(1.0) - assert ( - method[3] - .x_yambo_local_xc_nonlocal_fock[0] - .x_yambo_output[0] - .x_yambo_parameters['RL vectors'] - == 1491 - ) - assert method[4].x_yambo_dyson[0].x_yambo_input[0].x_yambo_parameters[ - 'X poles' - ] == approx(100.0) - assert ( - method[4].x_yambo_dyson[1].x_yambo_output[0].x_yambo_parameters['GW solver'] - == 'Newton' - ) - ddm = method[2].x_yambo_dynamic_dielectric_matrix[0] - assert ddm.x_yambo_output[0].x_yambo_file == './10b_1Ry//ndb.pp' - assert ddm.x_yambo_mesh_size[2] == 27 - assert len(ddm.x_yambo_fragment) == 14 - assert np.shape(ddm.x_yambo_fragment[2].x_yambo_X_Q) == (2, 5, 5, 2) - assert method[3].x_yambo_local_xc_nonlocal_fock[0].x_yambo_mesh_size[1] == 18 - assert method[3].x_yambo_local_xc_nonlocal_fock[0].x_yambo_plane_waves_vxc == 3187 - - calc = run.calculation - assert calc[0].x_yambo_bosonic_temperature == approx(0.0) - assert calc[0].energy.fermi.magnitude == approx(8.18834506e-19) - assert calc[0].energy.lowest_unoccupied.magnitude == approx(6.21331789e-19) - assert calc[0].x_yambo_filled_bands[1] == 8 - - assert calc[1].energy.xc.value.magnitude == approx(-3.16453858e-17) - assert calc[1].x_yambo_local_xc_nonlocal_fock_bandenergies[0].x_yambo_sx[0][0][ - 1 - ].magnitude == approx(-8.87037934e-19) - assert calc[1].x_yambo_local_xc_nonlocal_fock_bandenergies[0].x_yambo_vxc[0][0][ - 0 - ].magnitude == approx(-2.58066631e-18) - - assert calc[2].eigenvalues[0].kpoints[-1][1] == approx(-0.5) - assert calc[2].eigenvalues[0].qp_linearization_prefactor[0][0][1] == approx( - 0.8320594 - ) - assert calc[2].eigenvalues[0].value_qp[0][0][0].magnitude == approx(-1.56952554e-19) - assert calc[2].eigenvalues[0].value_ks[0][0][0].magnitude == approx(-6.59862623e-20) - - -def test_2(parser): - archive = EntryArchive() - parser.parse('tests/data/yambo/Aluminum/r-01_Lifetimes_em1d_life', archive, None) - - run = archive.run[-1] - assert run.program.version == '4.4.0 Revision 148' - assert run.program.x_yambo_build == 'MPI+SLK+OpenMP' - assert run.x_yambo_threads_tot == 1 - assert run.x_yambo_io_nodes == 1 - assert run.x_yambo_additional_io == '.' - assert run.x_yambo_job_string == '01_Lifetimes' - assert run.x_yambo_input.x_yambo_file == './SAVE//ns.db1' - assert run.x_yambo_input.x_yambo_parameters['Electrons'] == approx(3.0) - assert run.x_yambo_input.x_yambo_sn == '009108' - - calc = run.calculation - assert len(calc) == 1 - assert calc[0].energy.fermi.magnitude == approx(1.34005621e-18) - assert calc[0].energy.highest_occupied.magnitude == approx(1.34005621e-18) - assert calc[0].x_yambo_electronic_temperature.magnitude == approx(300.1) - assert calc[0].x_yambo_finite_temperature_mode - assert calc[0].x_yambo_filled_bands[1] == 1 - assert calc[0].x_yambo_empty_bands[0] == 4 - eigenvalues = calc[0].eigenvalues[0] - assert eigenvalues.kpoints[24][2] == approx(-0.5) - assert eigenvalues.kpoints_weights[4] == approx(0.0078) - assert eigenvalues.energies[0][16][9].magnitude == approx(4.20775484e-18) - - -def test_3(parser): - archive = EntryArchive() - parser.parse( - 'tests/data/yambo/GaSb/r-02_GW_em1d_ppa_HF_and_locXC_gw0', archive, None - ) - - method = archive.run[-1].method - assert len(method) == 4 - assert ( - method[0] - .x_yambo_transferred_momenta[0] - .x_yambo_input[0] - .x_yambo_parameters['QP states'] - == '1 29' - ) - assert method[2].x_yambo_bare_xc[0].x_yambo_output[0].x_yambo_parameters[ - 'Bosonic Temperature' - ] == approx(0.0) - - calc = archive.run[-1].calculation - assert len(calc) == 3 - assert calc[0].x_yambo_indirect_gaps[1].magnitude == approx(5.72851847e-19) - assert calc[0].eigenvalues[0].energies[0][18][5].magnitude == approx(-4.1855743e-19) - assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_dft[0][0][ - 4 - ].magnitude == approx(-1.57994179e-18) - assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_hf[0][0][ - 7 - ].magnitude == approx(-8.34041085e-19) - assert calc[1].x_yambo_filled_bands[1] == 8 - assert calc[1].x_yambo_direct_gaps[0].magnitude == approx(1.96538367e-19) - assert calc[2].eigenvalues[0].qp_linearization_prefactor[0][0][2] == approx(0.8) - assert calc[2].eigenvalues[0].value_qp[0][0][5].magnitude == approx(1.13754541e-19) - assert calc[2].eigenvalues[0].value_ks[0][0][1].magnitude == approx(0.0) - - -def test_4(parser): - archive = EntryArchive() - parser.parse( - 'tests/data/yambo/LiF/r-02_QP_PPA_em1d_ppa_HF_and_locXC_gw0', archive, None - ) - - calc = archive.run[-1].calculation - assert len(calc) == 3 - assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_hf[0][8][ - 3 - ].magnitude == approx(-1.02367551e-18) - assert calc[1].x_yambo_bare_xc_bandenergies[0].x_yambo_dft[0][3][ - 1 - ].magnitude == approx(-3.58760674e-18) - assert calc[2].eigenvalues[0].qp_linearization_prefactor[0][2][2] == approx(0.89) - assert calc[2].eigenvalues[0].value_qp[0][5][1].magnitude == approx(-5.68772705e-19) - assert calc[2].eigenvalues[0].value_ks[0][-1][3].magnitude == approx(2.36641489e-18) - -def test_5(parser): - archive = EntryArchive() - parser.parse( - 'tests/data/yambo/CH4_db_minimal/r_setup', archive, None - ) - run = archive.run[-1] - system = run.system - assert run.x_yambo_input.x_yambo_file == './SAVE//ns.db1' - assert system[0].atoms.positions[0][0] == approx(0.67500) - assert x_yambo_parameters[0].x_yambo_max_atoms_species[0] == 4 - assert x_yambo_parameters[0].x_yambo_n_atom_species[0] == 4 - assert x_yambo_parameters[0].x_yambo_n_atom_species[1] == 1 - From 4f31976313bc14cccff6641a64c01dfa6a472199 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 12:10:46 +0200 Subject: [PATCH 20/33] Add files via upload --- ...pectra_plotting_EMvers_forgithubrepo.ipynb | 68 + ...o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse | 4121 +++++++++++++++++ 2 files changed, 4189 insertions(+) create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/Spectra_plotting_EMvers_forgithubrepo.ipynb create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/Spectra_plotting_EMvers_forgithubrepo.ipynb b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/Spectra_plotting_EMvers_forgithubrepo.ipynb new file mode 100644 index 00000000..33c8bde5 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/Spectra_plotting_EMvers_forgithubrepo.ipynb @@ -0,0 +1,68 @@ +{ + "metadata": { + "kernelspec": { + "name": "python", + "display_name": "Python (Pyodide)", + "language": "python" + }, + "language_info": { + "codemirror_mode": { + "name": "python", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8" + } + }, + "nbformat_minor": 5, + "nbformat": 4, + "cells": [ + { + "id": "1530d79c-8bea-46f2-a707-e1f0167f8661", + "cell_type": "code", + "source": "pip install nomad-lab\n", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": "Requirement 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requests<2.32.0,>=2.27.1->nomad-lab) (1.26.20)\n,Requirement already satisfied: pyasn1 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from rfc3161ng>=2.1.3->nomad-lab) (0.4.8)\n,Requirement already satisfied: pyasn1-modules in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from rfc3161ng>=2.1.3->nomad-lab) (0.2.8)\n,Requirement already satisfied: cryptography in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from rfc3161ng>=2.1.3->nomad-lab) (43.0.0)\n,Requirement already satisfied: threadpoolctl>=3.1.0 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from scikit-learn>=1.0.2->nomad-lab) (3.5.0)\n,Requirement already satisfied: cffi>=1.12 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from cryptography->rfc3161ng>=2.1.3->nomad-lab) (1.17.1)\n,Requirement already satisfied: contourpy>=1.0.1 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from matplotlib>=3.1.0->ase~=3.22.0->nomad-lab) (1.2.0)\n,Requirement already satisfied: cycler>=0.10 in 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c:\\users\\hajar\\anaconda3\\lib\\site-packages (from pybtex->pymatgen>=2023.5.10->nomad-lab) (3.0.0)\n,Requirement already satisfied: mda-xdrlib in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from pyedr->panedr>=0.2->nomad-lab) (0.2.0)\n,Requirement already satisfied: mpmath<1.4,>=1.1.0 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from sympy->pymatgen>=2023.5.10->nomad-lab) (1.3.0)\n,Requirement already satisfied: pycparser in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from cffi>=1.12->cryptography->rfc3161ng>=2.1.3->nomad-lab) (2.21)\n,Note: you may need to restart the kernel to use updated packages.\n" + }, + { + "name": "stderr", + "output_type": "stream", + "text": "\n,[notice] A new release of pip is available: 24.3.1 -> 25.0.1\n,[notice] To update, run: python.exe -m pip install --upgrade pip\n" + } + ], + "execution_count": 8 + }, + { + "id": "360e9926-3161-48f3-91ec-caf056aed47c", + "cell_type": "code", + "source": "#SECOND VERSION\nimport numpy as np\nimport re\nfrom nomad.units import ureg \nfrom nomad.datamodel.metainfo.simulation.calculation import Spectra\nimport matplotlib.pyplot as plt\n\nfile_path = r\"o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse\"\nre_f = r'-?\\d+\\.\\d+(?:[eE][+-]?\\d+)?'\n\nwith open(file_path, 'r') as file:\n reading_output_file = file.read()\n\noutput_spectra = r'E/ev\\[1\\].*?Im\\[2\\].*?Re\\[3\\](.*?Im\\[4\\].*?Re\\[5\\])?'\nheader_match = re.search(output_spectra, reading_output_file)\n\nif header_match:\n header = header_match.group(0)\n print('header', header)\n \n has_5_columns = bool(header_match.group(1)) \n\n header_position = header_match.end()\n data_text = reading_output_file[header_position:]\n \n if has_5_columns:\n data_pattern = rf'\\s*({re_f})\\s+({re_f})\\s+({re_f})\\s+({re_f})\\s+({re_f})'\n else:\n data_pattern = rf'\\s*({re_f})\\s+({re_f})\\s+({re_f})'\n \n matches = re.finditer(data_pattern, data_text, re.MULTILINE)\n\n all_data = []\n for match in matches:\n row = [float(match.group(i)) for i in range(1, match.lastindex + 1)]\n all_data.append(row)\n \n all_data = np.array(all_data)\n\n spectra = Spectra(\n n_energies = all_data.shape[0],\n excitation_energies = all_data[:, 0] * ureg.eV,\n intensities = all_data[:, 1]\n )\n\n plt.plot(\n spectra.excitation_energies.magnitude,\n spectra.intensities\n )\n plt.xlabel(\"Excitation energy (eV)\")\n plt.ylabel(\"Intensity\")\n plt.title(\"Spectra\")\n plt.grid(True)\n plt.show()\n\nelse:\n print(\"Header not found.\")\n", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": "header E/ev[1] ALPHA-Im[2] ALPHA-Re[3] ALPHAo-Im[4] ALPHAo-Re[5]\n" + }, + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "execution_count": 138 + } + ] +} \ No newline at end of file diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse new file mode 100644 index 00000000..b4711adc --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse @@ -0,0 +1,4121 @@ +# +# __ __ _ __ __ ____ U ___ u +# \ \ / / U /"\ U u |" \/ "| u U | __") u \/"_ \/ +# \ V / \/ _ \/ \| |\/| |/ \| _ \/ | | | | +# U_|"|_u / ___ \ | | | | | |_) | .-,_| |_| | +# |_| /_/ \_\ |_| |_| |____/ \_)-\___/ +# .-,//|(_ \\ >> <<,-,,-. _|| \\_ \\ +# \_) (__) (__) (__) (./ \.) (__) (__) (__) +# +# +# Version 5.1.0 Revision 19888 Hash d3ddb0bb3 +# Branch is devel-dichroism +# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build +# http://www.yambo-code.org +# +# Polarizability ( -<> ) [volume @ Q(1): 0.999999975E-5 0.00000000 0.00000000 [q->0 direction] +# +# [GEN] GF Energies : Slater exchange(X)+Perdew & Wang(C) +# [GEN] Wavefunctions : Slater exchange(X)+Perdew & Wang(C) +# [GEN] Green`s Function : Retarded +# [GEN] Gauge : Length +# [GEN] [r,Vnl] included : yes +# +# DIP band range : 1 200 +# DIP band range limits : 200 1 +# DIP e/h energy range : -1.00000000 -1.00000000 [eV] +# RL vectors in the sum : 122685 +# [r,Vnl] included : yes +# Bands ordered : no +# Direct v evaluation : no +# Approach used : R-space x +# Dipoles computed : R V P +# Wavefunctions : Slater exchange(X)+Perdew & Wang(C) +# +# +# +# [K] Identifier : 4245 +# [K] Dimension : 2256 +# [K] Bands : 1 200 +# [K] Exchange res : yes +# [K] Correlation res : no +# [K] Kernel`s coupling : yes +# [K] Exchange cpl : yes +# [K] Correlation cpl : no +# [K] W interaction is bare : no +# [K] ALDA kernel in R-space : yes +# [K] RL vectors exchange : 122685 +# [K] E/h energy range : -1.00000000 -1.00000000 [eV] +# [K] Coupling range : 100.000000 100.000000 [o/o] +# +# Alpha is in a.u. of volume +# +# E/ev[1] ALPHA-Im[2] ALPHA-Re[3] ALPHAo-Im[4] ALPHAo-Re[5] +# + 0.00000000 -0.656836937E-5 17.2148304 0.00000000 54.6610031 + 0.250062509E-2 0.421063596E-4 17.2148361 0.138719348E-3 54.6609955 + 0.500125019E-2 0.907705107E-4 17.2148380 0.277411513E-3 54.6609955 + 0.750187552E-2 0.139449287E-3 17.2148457 0.416129275E-3 54.6610260 + 0.100025004E-1 0.188115082E-3 17.2148552 0.554818194E-3 54.6610451 + 0.125031248E-1 0.236791151E-3 17.2148666 0.693545968E-3 54.6610794 + 0.150037510E-1 0.285461807E-3 17.2148781 0.832231832E-3 54.6611328 + 0.175043754E-1 0.334140612E-3 17.2148933 0.970952329E-3 54.6611557 + 0.200050008E-1 0.382807455E-3 17.2149124 0.110964430E-2 54.6612129 + 0.225056242E-1 0.431488676E-3 17.2149353 0.124837295E-2 54.6612740 + 0.250062495E-1 0.480155286E-3 17.2149544 0.138706446E-2 54.6613388 + 0.275068767E-1 0.528839475E-3 17.2149830 0.152578647E-2 54.6614227 + 0.300075021E-1 0.577503699E-3 17.2150097 0.166448392E-2 54.6614876 + 0.325081274E-1 0.626184861E-3 17.2150402 0.180322165E-2 54.6615829 + 0.350087509E-1 0.674853916E-3 17.2150726 0.194192037E-2 54.6616783 + 0.375093743E-1 0.723539444E-3 17.2151089 0.208065356E-2 54.6617699 + 0.400100015E-1 0.772210944E-3 17.2151470 0.221935310E-2 54.6618690 + 0.425106250E-1 0.820895133E-3 17.2151871 0.235809595E-2 54.6619949 + 0.450112484E-1 0.869566109E-3 17.2152252 0.249679456E-2 54.6621208 + 0.475118756E-1 0.918253849E-3 17.2152748 0.263554277E-2 54.6622391 + 0.500124991E-1 0.966943393E-3 17.2153244 0.277428771E-2 54.6623840 + 0.525131263E-1 0.101561821E-2 17.2153721 0.291299797E-2 54.6625137 + 0.550137535E-1 0.106430484E-2 17.2154236 0.305175525E-2 54.6626587 + 0.575143732E-1 0.111298473E-2 17.2154808 0.319047249E-2 54.6628227 + 0.600150041E-1 0.116167264E-2 17.2155361 0.332922838E-2 54.6629906 + 0.625156239E-1 0.121035392E-2 17.2155991 0.346795167E-2 54.6631660 + 0.650162548E-1 0.125904463E-2 17.2156563 0.360671943E-2 54.6633415 + 0.675168708E-1 0.130772975E-2 17.2157230 0.374544482E-2 54.6635284 + 0.700175017E-1 0.135642663E-2 17.2157879 0.388421165E-2 54.6637039 + 0.725181252E-1 0.140510884E-2 17.2158623 0.402294612E-2 54.6639023 + 0.750187486E-1 0.145380781E-2 17.2159309 0.416172994E-2 54.6641083 + 0.775193721E-1 0.150249281E-2 17.2160053 0.430047372E-2 54.6643219 + 0.800200030E-1 0.155119877E-2 17.2160816 0.443925709E-2 54.6645508 + 0.825206265E-1 0.159988424E-2 17.2161579 0.457800739E-2 54.6647644 + 0.850212499E-1 0.164859043E-2 17.2162437 0.471680285E-2 54.6649933 + 0.875218809E-1 0.169728498E-2 17.2163239 0.485556526E-2 54.6652298 + 0.900224969E-1 0.174599222E-2 17.2164116 0.499436632E-2 54.6654739 + 0.925231278E-1 0.179470330E-2 17.2165012 0.513316924E-2 54.6657333 + 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20.9466991 231.069748 -12.8288021 + 9.76494026 133.964966 20.1713562 227.583206 -17.9789925 + 9.76744175 131.570038 19.6321716 223.810913 -22.5975971 + 9.76994133 129.249924 19.3146706 219.846970 -26.6796875 + 9.77244282 127.019020 19.2033157 215.773849 -30.2425156 + 9.77494335 124.892281 19.2827721 211.669586 -33.3120880 + 9.77744389 122.879730 19.5379162 207.595200 -35.9294853 + 9.77994442 120.992859 19.9536877 203.604874 -38.1392403 + 9.78244495 119.239250 20.5157452 199.734238 -39.9934349 + 9.78494549 117.628014 21.2092495 196.011887 -41.5429268 + 9.78744602 116.165260 22.0201626 192.449829 -42.8396835 + 9.78994751 114.857918 22.9336491 189.053207 -43.9309845 + 9.79244804 113.712021 23.9343796 185.818161 -44.8597641 + 9.79494858 112.731628 25.0076313 182.730621 -45.6633415 + 9.79744911 111.921288 26.1368332 179.775375 -46.3711548 + 9.79994965 111.283211 27.3063602 176.929794 -47.0058670 + 9.80245018 110.819328 28.4986000 174.173798 -47.5821609 + 9.80495071 110.529594 29.6970749 171.483704 -48.1082535 + 9.80745125 110.412827 30.8833771 168.841354 -48.5854225 + 9.80995178 110.465927 32.0404816 166.228149 -49.0104370 + 9.81245232 110.684227 33.1496544 163.632736 -49.3758469 + 9.81495380 111.061249 34.1937218 161.044540 -49.6718674 + 9.81745338 111.588142 35.1542625 158.460754 -49.8871765 + 9.81995487 112.254593 36.0144958 155.879059 -50.0107498 + 9.82245445 113.047012 36.7570992 153.304153 -50.0319023 + 9.82495594 113.950401 37.3666420 150.740158 -49.9417725 + 9.82745647 114.946030 37.8281136 148.196747 -49.7327957 + 9.82995701 116.013466 38.1290741 145.681900 -49.3993759 + 9.83245754 117.128319 38.2590294 143.208160 -48.9381981 + 9.83495808 118.264915 38.2109566 140.785507 -48.3473015 + 9.83745956 119.394150 37.9818573 138.426804 -47.6270981 + 9.83995914 120.485466 37.5737534 136.145172 -46.7798691 + 9.84246063 121.508690 36.9938583 133.951492 -45.8091469 + 9.84496021 122.432899 36.2561531 131.859192 -44.7211800 + 9.84746170 123.230499 35.3799362 129.878448 -43.5232048 + 9.84996223 123.876549 34.3914566 128.021194 -42.2251511 + 9.85246277 124.352150 33.3209496 126.295692 -40.8373756 + 9.85496330 124.644341 32.2038078 124.711060 -39.3732033 + 9.85746384 124.748016 31.0761967 123.272514 -37.8453445 + 9.85996437 124.665718 29.9760475 121.985191 -36.2691269 + 9.86246490 124.407730 28.9381866 120.850601 -34.6583900 + 9.86496544 123.991508 27.9953842 119.869576 -33.0290489 + 9.86746693 123.439903 27.1741638 119.039665 -31.3944016 + 9.86996651 122.780518 26.4961700 118.357651 -29.7692909 + 9.87246799 122.042992 25.9754887 117.817886 -28.1652451 + 9.87496758 121.258545 25.6203537 117.413963 -26.5948887 + 9.87746906 120.456917 25.4321098 117.137932 -25.0670967 + 9.87996864 119.666931 25.4069004 116.981384 -23.5913467 + 9.88247013 118.913620 25.5359898 116.935265 -22.1734238 + 9.88497066 118.219086 25.8070278 116.990616 -20.8190613 + 9.88747120 117.601578 26.2049274 117.138603 -19.5323772 + 9.88997269 117.074585 26.7133904 117.371117 -18.3146629 + 9.89247227 116.648560 27.3148632 117.680748 -17.1677971 + 9.89497375 116.329445 27.9927101 118.061600 -16.0913830 + 9.89747334 116.120667 28.7303562 118.508644 -15.0861559 + 9.89997482 116.022385 29.5135574 119.018791 -14.1514435 + 9.90247536 116.032806 30.3289871 119.589478 -13.2886028 + 9.90497589 116.148575 31.1664734 120.219704 -12.4988174 + 9.90747643 116.365410 32.0170288 120.908150 -11.7860126 + 9.90997696 116.678963 32.8750076 121.654114 -11.1546793 + 9.91247749 117.084961 33.7356110 122.454918 -10.6118612 + 9.91497803 117.580338 34.5969009 123.307442 -10.1652308 + 9.91747856 118.162842 35.4570885 124.205063 -9.82401371 + 9.91997910 118.832291 36.3162727 125.139664 -9.59711647 + 9.92247963 119.589348 37.1736298 126.099060 -9.49282742 + 9.92498112 120.437096 38.0292969 127.069450 -9.51788425 + 9.92748165 121.379295 38.8818359 128.033707 -9.67619228 + 9.92998219 122.420547 39.7288742 128.972961 -9.96817493 + 9.93248272 123.567444 40.5675888 129.868744 -10.3905840 + 9.93498325 124.825500 41.3928642 130.701691 -10.9353333 + 9.93748379 126.202072 42.1992302 131.455322 -11.5909700 + 9.93998432 127.702988 42.9789124 132.114929 -12.3416452 + 9.94248581 129.335724 43.7238884 132.670456 -13.1697540 + 9.94498539 131.105728 44.4238167 133.115372 -14.0549536 + 9.94748688 133.020493 45.0678596 133.448471 -14.9776993 + 9.94998646 135.085022 45.6427803 133.672348 -15.9180603 + 9.95248795 137.306442 46.1342201 133.794174 -16.8591976 + 9.95498753 139.688736 46.5250397 133.823914 -17.7859077 + 9.95748901 142.237854 46.7961845 133.774368 -18.6874752 + 9.95998955 144.955154 46.9253807 133.659561 -19.5557499 + 9.96249008 147.843277 46.8877106 133.494232 -20.3876057 + 9.96499062 150.898178 46.6552544 133.292786 -21.1826210 + 9.96749115 154.115845 46.1969566 133.068451 -21.9449368 + 9.96999168 157.483185 45.4797935 132.832748 -22.6809616 + 9.97249222 160.985199 44.4683228 132.594452 -23.4008007 + 9.97499371 164.596756 43.1269531 132.359299 -24.1160011 + 9.97749424 168.284470 41.4213028 132.129349 -24.8395386 + 9.97999477 172.010101 39.3177605 131.902435 -25.5854168 + 9.98249531 175.721863 36.7896614 131.672424 -26.3661671 + 9.98499584 179.364380 33.8143539 131.428818 -27.1936951 + 9.98749638 182.870071 30.3819275 131.157776 -28.0759335 + 9.98999691 186.170181 26.4899044 130.842178 -29.0181522 + 9.99249744 189.188339 22.1540565 130.463348 -30.0197487 + 9.99499798 191.851898 17.3997726 130.001587 -31.0760250 + 9.99749851 194.088089 12.2737770 129.438660 -32.1757088 + 10.0000000 195.834183 6.83137894 128.758087 -33.3037224 +# +# 11/04/2021 at 17:29 yambo @ wnode04 [start] +# 11/04/2021 at 18:37 [end] +# +# Timing [Min/Max/Average]: 01h-07m/01h-07m/01h-07m +# +# .-Input file R_methylox_TDLDA/yambo_TDLDA.in_R_methylox_TDLDA +# | rim_cut # [R] Coulomb potential +# | optics # [R] Linear Response optical properties +# | bss # [R] BSE solver +# | bse # [R][BSE] Bethe Salpeter Equation. +# | tddft # [R][K] Use TDDFT kernel +# | BoseTemp= 0.000000 eV # Bosonic Temperature +# | FFTGvecs= 15 Ha # [FFT] Plane-waves +# | PAR_def_mode= "memory" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload") +# | BS_CPU= "24 1" # [PARALLEL] CPUs for each role +# | BS_ROLEs= "eh,t" # [PARALLEL] CPUs roles (k,eh,t) +# | BS_nCPU_LinAlg_INV= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | BS_nCPU_LinAlg_DIAGO= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | DIP_CPU= "12 2" # [PARALLEL] CPUs for each role +# | DIP_ROLEs= "c,v" # [PARALLEL] CPUs roles (k,c,v) +# | X_Threads=0 # [OPENMP/X] Number of threads for response functions +# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles +# | K_Threads= 1 # [OPENMP/BSK] Number of threads for response functions +# | NonPDirs= "XYZ" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...) +# | RandQpts=0 # [RIM] Number of random q-points in the BZ +# | RandGvec= 1 RL # [RIM] Coulomb interaction RS components +# | CUTGeo= "ws xyz" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY.. +# | % CUTBox +# | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides +# | % +# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius +# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length +# | CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified +# | BSEmod= "coupling" # [BSE] resonant/retarded/coupling +# | BSKmod= "ALDA" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc +# | BSSmod= "s" # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft` +# | DipApproach= "R-space x" # [DIP] [G-space v/R-space x/Covariant/Shifted grids] +# | DipComputed= "R V P" # [DIP] [default R P V; extra P2 Spin Orb] +# | BSENGexx= 15 Ha # [BSK] Exchange components +# | ALLGexx # [BSS] Force the use use all RL vectors for the exchange part +# | BSENGfxc= 5 Ha # [BSK] Fxc components +# | BSEprop= "abs dichr esrt" # [BSS] abs/kerr/magn/dichr trace +# | % BSEQptR +# | 1 | 1 | # [BSK] Transferred momenta range +# | % +# | % BSEBands +# | 1 | 200 | # [BSK] Bands range +# | % +# | % BEnRange +# | 0.00000 | 10.00000 | eV # [BSS] Energy range +# | % +# | % BDmRange +# | 0.050000 | 0.050000 | eV # [BSS] Damping range +# | % +# | BEnSteps= 4000 # [BSS] Energy steps +# | % BLongDir +# | 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field +# | % +# | WRbsWF # [BSS] Write to disk excitonic the WFs +# | BSSNEig= 1000 # [SLEPC] Number of eigenvalues to compute +# | BSSEnTarget= 0.000000 eV # [SLEPC] Target energy to find eigenvalues +# | BSSSlepcApproach= "Krylov-Schur" # [SLEPC] Approach ("Krylov-Schur","Generalized-Davidson","Jacob-Davidson") +# | BSSSlepcPrecondition= "bcgs+jacobi" # [SLEPC] Precondition technique (none|preonly+jacobi|bcgs+jacobi) +# | BSSSlepcMaxIt= 10 # [SLEPC] Maximum number of iterations +# | BSSSlepcNCV= 3000 # [SLEPC] Dimension of the subspace +# | BSSSlepcMatrix # [SLEPC] Store slepc matrix, faster but more memory consuming From f00c4fbb48c4bbc468a4b3854a6e9de5b47f27ff Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 12:15:34 +0200 Subject: [PATCH 21/33] Update README_EMolteni.md --- unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md index f9f6810a..fbba5678 100644 --- a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -3,7 +3,7 @@ on adding functionalities to some NOMAD parsers for electronic structure codes. In particular: -# Fixing NOMAD issues in the parsing and writing/displaying of chemical composition, +# /Yambo_atom_coords: Fixing NOMAD issues in the parsing and writing/displaying of chemical composition, # atom coordinates, simulation cell New information, pointing to the need of having a ns.db file within a /SAVE subfolder @@ -27,3 +27,13 @@ test_yamboparser.py (from https://github.com/emolteni/electronic-parsers/tree/de file for running all the NOMAD yambo tests present in https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo, where I have added the part regarding our test folder /CH4_db_minimal + +# /Yambo_spectra: adding spectra parsing functionality in the NOMAD Yambo parser + +Spectra_plotting_EMvers_forgithubrepo.ipynb: our local parser for Yambo spectra only. +This version works on jupyterlab; the corresponding adapted version does not work yet in our Oasis + +o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse: Yambo spectrum file to be parsed + + + From 95273ed9c41ab809a8e3435ccbab193f9f1cbf49 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 16:21:43 +0200 Subject: [PATCH 22/33] Delete unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/Spectra_plotting_EMvers_forgithubrepo.ipynb --- ...pectra_plotting_EMvers_forgithubrepo.ipynb | 68 ------------------- 1 file changed, 68 deletions(-) delete mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/Spectra_plotting_EMvers_forgithubrepo.ipynb diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/Spectra_plotting_EMvers_forgithubrepo.ipynb b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/Spectra_plotting_EMvers_forgithubrepo.ipynb deleted file mode 100644 index 33c8bde5..00000000 --- a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/Spectra_plotting_EMvers_forgithubrepo.ipynb +++ /dev/null @@ -1,68 +0,0 @@ -{ - "metadata": { - "kernelspec": { - "name": "python", - "display_name": "Python (Pyodide)", - "language": "python" - }, - "language_info": { - "codemirror_mode": { - "name": "python", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.8" - } - }, - "nbformat_minor": 5, - "nbformat": 4, - "cells": [ - { - "id": "1530d79c-8bea-46f2-a707-e1f0167f8661", - "cell_type": "code", - "source": "pip install nomad-lab\n", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": "Requirement already satisfied: nomad-lab in c:\\users\\hajar\\anaconda3\\lib\\site-packages (1.3.15)\n,Requirement already satisfied: aniso8601>=7.0.0 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) (10.0.1)\n,Requirement already satisfied: ase~=3.22.0 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) (3.22.1)\n,Requirement already satisfied: bitarray>=2.3.5 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) (3.3.1)\n,Requirement already satisfied: cachetools>=4.2.4 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) (5.3.3)\n,Requirement already satisfied: click>=7.1.2 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) (8.1.7)\n,Requirement already satisfied: docstring-parser>=0.12 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) (0.16)\n,Requirement already satisfied: elasticsearch-dsl==7.4.0 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) (7.4.0)\n,Requirement already satisfied: h5py>=3.6.0 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) (3.11.0)\n,Requirement already satisfied: hjson>=3.0.2 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) (3.1.0)\n,Requirement already satisfied: httpx<0.28,>=0.23.3 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) (0.27.0)\n,Requirement already satisfied: importlib-metadata~=7.1.0 in c:\\users\\hajar\\anaconda3\\lib\\site-packages (from nomad-lab) 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(2.21)\n,Note: you may need to restart the kernel to use updated packages.\n" - }, - { - "name": "stderr", - "output_type": "stream", - "text": "\n,[notice] A new release of pip is available: 24.3.1 -> 25.0.1\n,[notice] To update, run: python.exe -m pip install --upgrade pip\n" - } - ], - "execution_count": 8 - }, - { - "id": "360e9926-3161-48f3-91ec-caf056aed47c", - "cell_type": "code", - "source": "#SECOND VERSION\nimport numpy as np\nimport re\nfrom nomad.units import ureg \nfrom nomad.datamodel.metainfo.simulation.calculation import Spectra\nimport matplotlib.pyplot as plt\n\nfile_path = r\"o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse\"\nre_f = r'-?\\d+\\.\\d+(?:[eE][+-]?\\d+)?'\n\nwith open(file_path, 'r') as file:\n reading_output_file = file.read()\n\noutput_spectra = r'E/ev\\[1\\].*?Im\\[2\\].*?Re\\[3\\](.*?Im\\[4\\].*?Re\\[5\\])?'\nheader_match = re.search(output_spectra, reading_output_file)\n\nif header_match:\n header = header_match.group(0)\n print('header', header)\n \n has_5_columns = bool(header_match.group(1)) \n\n header_position = header_match.end()\n data_text = reading_output_file[header_position:]\n \n if has_5_columns:\n data_pattern = rf'\\s*({re_f})\\s+({re_f})\\s+({re_f})\\s+({re_f})\\s+({re_f})'\n else:\n data_pattern = rf'\\s*({re_f})\\s+({re_f})\\s+({re_f})'\n \n matches = re.finditer(data_pattern, data_text, re.MULTILINE)\n\n all_data = []\n for match in matches:\n row = [float(match.group(i)) for i in range(1, match.lastindex + 1)]\n all_data.append(row)\n \n all_data = np.array(all_data)\n\n spectra = Spectra(\n n_energies = all_data.shape[0],\n excitation_energies = all_data[:, 0] * ureg.eV,\n intensities = all_data[:, 1]\n )\n\n plt.plot(\n spectra.excitation_energies.magnitude,\n spectra.intensities\n )\n plt.xlabel(\"Excitation energy (eV)\")\n plt.ylabel(\"Intensity\")\n plt.title(\"Spectra\")\n plt.grid(True)\n plt.show()\n\nelse:\n print(\"Header not found.\")\n", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": "header E/ev[1] ALPHA-Im[2] ALPHA-Re[3] ALPHAo-Im[4] ALPHAo-Re[5]\n" - }, - { - "data": { - "image/png": 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parmed\n", + "Installing collected packages: typish, toposort, pytz, py-spy, mpmath, kaleido, hjson, bitarray, async-property, aniso8601, zipp, wrapt, urllib3, unidecode, uncertainties, tzdata, typing-inspection, tqdm, threadpoolctl, tenacity, tabulate, sympy, ruamel.yaml.clib, python-magic, pyparsing, pyinstrument, pydantic-core, pyasn1, pint, pillow, parmed, palettable, orjson, numpy, networkx, mda-xdrlib, lxml, latexcodec, kiwisolver, joblib, jmespath, fonttools, et-xmlfile, docstring-parser, deprecation, cycler, click, cachetools, annotated-types, aiofiles, spglib, scipy, ruamel.yaml, requests, pyedr, pydantic, pybtex, pyasn1-modules, plotly, pandas, openpyxl, nptyping, lxml-html-clean, importlib-metadata, httpx, h5py, elasticsearch, cryptography, contourpy, xarray, scikit-learn, rfc3161ng, requests-toolbelt, panedr, monty, matplotlib, jwcrypto, elasticsearch-dsl, python-keycloak, pymatgen, ase, matid, nomad-lab\n", + " Attempting uninstall: urllib3\n", + " Found existing installation: urllib3 2.4.0\n", + " Uninstalling urllib3-2.4.0:\n", + " Successfully uninstalled urllib3-2.4.0\n", + " Attempting uninstall: requests\n", + " Found existing installation: requests 2.32.3\n", + " Uninstalling requests-2.32.3:\n", + " Successfully uninstalled requests-2.32.3\n", + " Attempting uninstall: httpx\n", + " Found existing installation: httpx 0.28.1\n", + " Uninstalling httpx-0.28.1:\n", + " Successfully uninstalled httpx-0.28.1\n", + "Successfully installed aiofiles-24.1.0 aniso8601-10.0.1 annotated-types-0.7.0 ase-3.22.1 async-property-0.2.2 bitarray-3.3.1 cachetools-5.5.2 click-8.1.8 contourpy-1.3.2 cryptography-44.0.2 cycler-0.12.1 deprecation-2.1.0 docstring-parser-0.16 elasticsearch-7.17.12 elasticsearch-dsl-7.4.0 et-xmlfile-2.0.0 fonttools-4.57.0 h5py-3.13.0 hjson-3.1.0 httpx-0.27.2 importlib-metadata-7.1.0 jmespath-1.0.1 joblib-1.4.2 jwcrypto-1.5.6 kaleido-0.2.1 kiwisolver-1.4.8 latexcodec-3.0.0 lxml-5.4.0 lxml-html-clean-0.4.2 matid-2.1.5 matplotlib-3.10.1 mda-xdrlib-0.2.0 monty-2025.3.3 mpmath-1.3.0 networkx-3.4.2 nomad-lab-1.3.15 nptyping-1.4.4 numpy-1.26.4 openpyxl-3.1.5 orjson-3.10.18 palettable-3.3.3 pandas-2.2.3 panedr-0.8.0 parmed-4.3.0 pillow-11.2.1 pint-0.17 plotly-5.24.1 py-spy-0.4.0 pyasn1-0.6.1 pyasn1-modules-0.4.2 pybtex-0.24.0 pydantic-2.11.4 pydantic-core-2.33.2 pyedr-0.8.0 pyinstrument-5.0.1 pymatgen-2024.5.1 pyparsing-3.2.3 python-keycloak-5.5.0 python-magic-0.4.24 pytz-2025.2 requests-2.31.0 requests-toolbelt-1.0.0 rfc3161ng-2.1.3 ruamel.yaml-0.18.10 ruamel.yaml.clib-0.2.12 scikit-learn-1.6.1 scipy-1.15.2 spglib-2.6.0 sympy-1.14.0 tabulate-0.9.0 tenacity-9.1.2 threadpoolctl-3.6.0 toposort-1.10 tqdm-4.67.1 typing-inspection-0.4.0 typish-1.9.3 tzdata-2025.2 uncertainties-3.2.3 unidecode-1.3.2 urllib3-1.26.20 wrapt-1.17.2 xarray-2025.4.0 zipp-3.21.0\n", + "Note: you may need to restart the kernel to use updated packages.\n" + ] + } + ], + "source": [ + "pip install nomad-lab\n" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "360e9926-3161-48f3-91ec-caf056aed47c", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "header E/ev[1] ALPHA-Im[2] ALPHA-Re[3] ALPHAo-Im[4] ALPHAo-Re[5]\n" + ] + }, + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "#SECOND VERSION\n", + "import numpy as np\n", + "import re\n", + "from nomad.units import ureg \n", + "from nomad.datamodel.metainfo.simulation.calculation import Spectra\n", + "import matplotlib.pyplot as plt\n", + "\n", + "file_path = r\"o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse\"\n", + "re_f = r'-?\\d+\\.\\d+(?:[eE][+-]?\\d+)?'\n", + "\n", + "with open(file_path, 'r') as file:\n", + " reading_output_file = file.read()\n", + "\n", + "output_spectra = r'E/ev\\[1\\].*?Im\\[2\\].*?Re\\[3\\](.*?Im\\[4\\].*?Re\\[5\\])?'\n", + "header_match = re.search(output_spectra, reading_output_file)\n", + "\n", + "if header_match:\n", + " header = header_match.group(0)\n", + " print('header', header)\n", + " \n", + " has_5_columns = bool(header_match.group(1)) \n", + "\n", + " header_position = header_match.end()\n", + " data_text = reading_output_file[header_position:]\n", + " \n", + " if has_5_columns:\n", + " data_pattern = rf'\\s*({re_f})\\s+({re_f})\\s+({re_f})\\s+({re_f})\\s+({re_f})'\n", + " else:\n", + " data_pattern = rf'\\s*({re_f})\\s+({re_f})\\s+({re_f})'\n", + " \n", + " matches = re.finditer(data_pattern, data_text, re.MULTILINE)\n", + "\n", + " all_data = []\n", + " for match in matches:\n", + " row = [float(match.group(i)) for i in range(1, match.lastindex + 1)]\n", + " all_data.append(row)\n", + " \n", + " all_data = np.array(all_data)\n", + "\n", + " spectra = Spectra(\n", + " n_energies = all_data.shape[0],\n", + " excitation_energies = all_data[:, 0] * ureg.eV,\n", + " intensities = all_data[:, 1]\n", + " )\n", + "\n", + " plt.plot(\n", + " spectra.excitation_energies.magnitude,\n", + " spectra.intensities\n", + " )\n", + " plt.xlabel(\"Excitation energy (eV)\")\n", + " plt.ylabel(\"Intensity\")\n", + " plt.title(\"Spectra\")\n", + " plt.grid(True)\n", + " plt.show()\n", + "\n", + "else:\n", + " print(\"Header not found.\")\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "80d0767a-5074-462e-9fbe-ea43463b205e", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} From 2f739fb7c38a6e7d6ec41d3c01a0f753b7b457c9 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 16:35:48 +0200 Subject: [PATCH 24/33] Add files via upload --- .../Siesta_DOS_bands_data/bands.dat | 23484 ++++++++++++++++ .../Siesta_DOS/Siesta_DOS_bands_data/dos | 200 + .../Siesta_DOS_bands_data/siesta.out | 3218 +++ .../Siesta_DOS/Siesta_DOS_bands_data/zgnr.fdf | 72 + .../Siesta_DOS/parser.py | 741 + 5 files changed, 27715 insertions(+) create mode 100644 unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/bands.dat create mode 100644 unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/dos create mode 100644 unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/siesta.out create mode 100644 unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/zgnr.fdf create mode 100644 unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/parser.py diff --git a/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/bands.dat b/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/bands.dat new file mode 100644 index 00000000..95ba6672 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/bands.dat @@ -0,0 +1,23484 @@ + 0.000000 -22.294600 1 + 0.006690 -22.294200 1 + 0.013380 -22.293000 1 + 0.020070 -22.290900 1 + 0.026760 -22.288000 1 + 0.033450 -22.284300 1 + 0.040140 -22.279800 1 + 0.046830 -22.274500 1 + 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1.521791 + 2.095477 0.389602 0.389924 0.779526 + 2.125628 0.114240 0.114546 0.228786 + 2.155779 0.016930 0.017002 0.033932 + 2.185930 0.001228 0.001235 0.002463 + 2.216080 0.000188 0.000186 0.000374 + 2.246231 0.003463 0.003413 0.006876 + 2.276382 0.042230 0.041856 0.084085 + 2.306533 0.275242 0.274200 0.549442 + 2.336683 1.007825 1.007420 2.015245 + 2.366834 2.127242 2.128814 4.256056 + 2.396985 2.540790 2.541786 5.082576 + 2.427136 1.654785 1.654335 3.309120 + 2.457286 0.670760 0.670134 1.340894 + 2.487437 0.629141 0.628203 1.257344 + 2.517588 1.237619 1.236948 2.474567 + 2.547739 1.552223 1.553055 3.105279 + 2.577889 1.329670 1.331837 2.661508 + 2.608040 1.235213 1.237390 2.472603 + 2.638191 1.223870 1.223854 2.447725 + 2.668342 0.781700 0.780050 1.561750 + 2.698492 0.371204 0.370755 0.741959 + 2.728643 0.571317 0.572783 1.144101 + 2.758794 1.171473 1.173151 2.344624 + 2.788945 1.598440 1.599273 3.197713 + 2.819095 1.845277 1.845683 3.690960 + 2.849246 1.714666 1.713223 3.427889 + 2.879397 0.960861 0.958410 1.919271 + 2.909548 0.283791 0.282530 0.566321 + 2.939698 0.042689 0.042417 0.085106 + 2.969849 0.003236 0.003209 0.006446 + 3.000000 0.000142 0.000141 0.000283 diff --git a/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/siesta.out b/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/siesta.out new file mode 100644 index 00000000..8505ab78 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/siesta.out @@ -0,0 +1,3218 @@ +Siesta Version : 4.1.5 +Architecture : unknown +Compiler version: GNU Fortran (GCC) 9.4.0 +Compiler flags : mpifort -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protectorr-strong -fno-plt -O2 -ffunction-sections -pipe +PP flags : -DFC_HAVE_ABORT -DCDF -DMPI -DSIESTA__MRRR -DNCDF -DNCDF_4 +Libraries : libncdf.a libfdict.a -lscalapack -llapack -lblas -lnetcdff -lnetcdf -lhdf5_hll -lhdf5 -lz +PARALLEL version +NetCDF support +NetCDF-4 support + +* Running on 4 nodes in parallel +>> Start of run: 8-APR-2025 15:10:31 + + *********************** + * WELCOME TO SIESTA * + *********************** + +reinit: Reading from zgnr.fdf + +reinit: ----------------------------------------------------------------------- +reinit: System Name: +reinit: ----------------------------------------------------------------------- +reinit: System Label: zgnr +reinit: ----------------------------------------------------------------------- + +initatom: Reading input for the pseudopotentials and atomic orbitals ---------- +Species number: 1 Atomic number: 6 Label: C.gga +Species number: 2 Atomic number: 1 Label: H.gga + +Ground state valence configuration: 2s02 2p02 +Reading pseudopotential information in formatted form from C.gga.psf + +Valence configuration for pseudopotential generation: +2s( 2.00) rc: 1.29 +2p( 2.00) rc: 1.29 +3d( 0.00) rc: 1.29 +4f( 0.00) rc: 1.29 +Ground state valence configuration: 1s01 +Reading pseudopotential information in formatted form from H.gga.psf + +Valence configuration for pseudopotential generation: +1s( 1.00) rc: 1.25 +2p( 0.00) rc: 1.25 +3d( 0.00) rc: 1.25 +For C.gga, standard SIESTA heuristics set lmxkb to 3 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. +For H.gga, standard SIESTA heuristics set lmxkb to 2 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. + + +=============================================================================== +C.gga Z= 6 Mass= 12.010 Charge= 0.17977+309 +Lmxo=1 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=2 + i=1 nzeta=2 polorb=0 (2s) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + i=1 nzeta=2 polorb=1 (2p) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== + + +atom: Called for C.gga (Z = 6) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Valence charge for ps generation: 4.00000 + +xc_check: Exchange-correlation functional: +xc_check: GGA PBEsol +xc_check: WARNING: Pseudopotential generated with GGA PBE functional +V l=0 = -2*Zval/r beyond r= 1.5418 +V l=1 = -2*Zval/r beyond r= 1.5418 +V l=2 = -2*Zval/r beyond r= 1.5418 +V l=3 = -2*Zval/r beyond r= 1.5418 +All V_l potentials equal beyond r= 1.2782 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 1.5418 + +VLOCAL1: 99.0% of the norm of Vloc inside 26.570 Ry +VLOCAL1: 99.9% of the norm of Vloc inside 60.555 Ry +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.54183 +atom: Maximum radius for r*vlocal+2*Zval: 1.32701 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 +GHOST: No ghost state for L = 3 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 1.747182 el= -0.997439 Ekb= 7.311927 kbcos= 0.286848 + l= 1 rc= 1.769164 el= -0.377369 Ekb= -4.600208 kbcos= -0.290877 + l= 2 rc= 2.030003 el= 0.001971 Ekb= -1.208366 kbcos= -0.005405 + l= 3 rc= 2.160953 el= 0.003065 Ekb= -0.509577 kbcos= -0.000546 + +KBgen: Total number of Kleinman-Bylander projectors: 16 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 2s + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 4.191849 + energy = -0.980017 + kinetic = 0.915804 + potential(screened) = -1.895821 + potential(ionic) = -5.502711 + + izeta = 2 + rmatch = 3.389284 + splitnorm = 0.150000 + energy = -0.848331 + kinetic = 1.361943 + potential(screened) = -2.210274 + potential(ionic) = -6.040226 + +SPLIT: Orbitals with angular momentum L= 1 + +SPLIT: Basis orbitals for state 2p + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 4.870301 + energy = -0.357216 + kinetic = 2.552637 + potential(screened) = -2.909853 + potential(ionic) = -6.414633 + + izeta = 2 + rmatch = 3.475094 + splitnorm = 0.150000 + energy = -0.217927 + kinetic = 3.709207 + potential(screened) = -3.927134 + potential(ionic) = -7.780556 + +POLgen: Perturbative polarization orbital with L= 2 + +POLgen: Polarization orbital for state 2p + + izeta = 1 + rc = 4.870301 + energy = 1.288068 + kinetic = 2.597881 + potential(screened) = -1.309813 + potential(ionic) = -4.258280 +atom: Total number of Sankey-type orbitals: 13 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 2s( 2.00) + 2p( 2.00) +Vna: chval, zval: 4.00000 4.00000 + +Vna: Cut-off radius for the neutral-atom potential: 4.870301 + +atom: _________________________________________________________________________ + + +=============================================================================== +H.gga Z= 1 Mass= 1.0100 Charge= 0.17977+309 +Lmxo=0 Lmxkb= 2 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=1 + i=1 nzeta=2 polorb=1 (1s) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +=============================================================================== + + +atom: Called for H.gga (Z = 1) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Valence charge for ps generation: 1.00000 + +xc_check: Exchange-correlation functional: +xc_check: GGA PBEsol +xc_check: WARNING: Pseudopotential generated with GGA PBE functional +V l=0 = -2*Zval/r beyond r= 1.2343 +V l=1 = -2*Zval/r beyond r= 1.2189 +V l=2 = -2*Zval/r beyond r= 1.2189 +All V_l potentials equal beyond r= 1.2343 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 1.2343 + +VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry +VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 +atom: Maximum radius for r*vlocal+2*Zval: 1.21892 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 1.364359 el= -0.460674 Ekb= -2.023531 kbcos= -0.339150 + l= 1 rc= 1.434438 el= 0.001076 Ekb= -0.443306 kbcos= -0.022179 + l= 2 rc= 1.470814 el= 0.002010 Ekb= -0.140469 kbcos= -0.002805 + +KBgen: Total number of Kleinman-Bylander projectors: 9 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 1s + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 4.708991 + energy = -0.440502 + kinetic = 0.959926 + potential(screened) = -1.400428 + potential(ionic) = -1.945180 + + izeta = 2 + rmatch = 3.807029 + splitnorm = 0.150000 + energy = -0.326737 + kinetic = 1.538043 + potential(screened) = -1.864780 + potential(ionic) = -2.438343 + +POLgen: Perturbative polarization orbital with L= 1 + +POLgen: Polarization orbital for state 1s + + izeta = 1 + rc = 4.708991 + energy = 0.761925 + kinetic = 1.458176 + potential(screened) = -0.696252 + potential(ionic) = -1.195240 +atom: Total number of Sankey-type orbitals: 5 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 1s( 1.00) +Vna: chval, zval: 1.00000 1.00000 + +Vna: Cut-off radius for the neutral-atom potential: 4.708991 + +atom: _________________________________________________________________________ + +prinput: Basis input ---------------------------------------------------------- + +PAO.BasisType split + +%block ChemicalSpeciesLabel + 1 6 C.gga # Species index, atomic number, species label + 2 1 H.gga # Species index, atomic number, species label +%endblock ChemicalSpeciesLabel + +%block PAO.Basis # Define Basis set +C.gga 2 # Species label, number of l-shells + n=2 0 2 # n, l, Nzeta + 4.192 3.389 + 1.000 1.000 + n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol + 4.870 3.475 + 1.000 1.000 +H.gga 1 # Species label, number of l-shells + n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol + 4.709 3.807 + 1.000 1.000 +%endblock PAO.Basis + +prinput: ---------------------------------------------------------------------- + +Dumping basis to NetCDF file C.gga.ion.nc +Dumping basis to NetCDF file H.gga.ion.nc +coor: Atomic-coordinates input format = Cartesian coordinates +coor: (in Angstroms) + +siesta: Atomic coordinates (Bohr) and species +siesta: 0.02015 28.97021 23.62159 2 1 +siesta: 4.71613 26.86493 23.62159 1 2 +siesta: 2.36816 25.56085 23.62159 1 3 +siesta: 2.36835 22.81007 23.62159 1 4 +siesta: 0.02043 21.46384 23.62159 1 5 +siesta: 4.71673 18.72947 23.62159 1 6 +siesta: 2.36883 17.38320 23.62159 1 7 +siesta: 2.36904 14.63238 23.62159 1 8 +siesta: 0.02111 13.32826 23.62159 1 9 +siesta: 0.02146 11.22293 23.62159 2 10 + +siesta: System type = chain + +initatomlists: Number of atoms, orbitals, and projectors: 10 114 146 + +siesta: ******************** Simulation parameters **************************** +siesta: +siesta: The following are some of the parameters of the simulation. +siesta: A complete list of the parameters used, including default values, +siesta: can be found in file out.fdf +siesta: +redata: Spin configuration = collinear +redata: Number of spin components = 2 +redata: Time-Reversal Symmetry = T +redata: Spin spiral = F +redata: Long output = F +redata: Number of Atomic Species = 2 +redata: Charge density info will appear in .RHO file +redata: Write Mulliken Pop. = NO +redata: Matel table size (NRTAB) = 1024 +redata: Mesh Cutoff = 300.0000 Ry +redata: Net charge of the system = 0.0000 |e| +redata: Min. number of SCF Iter = 0 +redata: Max. number of SCF Iter = 1000 +redata: SCF convergence failure will abort job +redata: SCF mix quantity = Hamiltonian +redata: Mix DM or H after convergence = F +redata: Recompute H after scf cycle = F +redata: Mix DM in first SCF step = T +redata: Write Pulay info on disk = F +redata: New DM Occupancy tolerance = 0.000000000001 +redata: No kicks to SCF +redata: DM Mixing Weight for Kicks = 0.5000 +redata: Require Harris convergence for SCF = F +redata: Harris energy tolerance for SCF = 0.000100 eV +redata: Require DM convergence for SCF = T +redata: DM tolerance for SCF = 0.000050 +redata: Require EDM convergence for SCF = F +redata: EDM tolerance for SCF = 0.001000 eV +redata: Require H convergence for SCF = T +redata: Hamiltonian tolerance for SCF = 0.001000 eV +redata: Require (free) Energy convergence for SCF = F +redata: (free) Energy tolerance for SCF = 0.000100 eV +redata: Antiferro initial spin density = F +redata: Using Saved Data (generic) = F +redata: Use continuation files for DM = T +redata: Neglect nonoverlap interactions = F +redata: Method of Calculation = Diagonalization +redata: Electronic Temperature = 299.9869 K +redata: Fix the spin of the system = F +redata: Dynamics option = Single-point calculation +mix.SCF: Pulay mixing = Pulay +mix.SCF: Variant = stable +mix.SCF: History steps = 4 +mix.SCF: Linear mixing weight = 0.300000 +mix.SCF: Mixing weight = 0.300000 +mix.SCF: SVD condition = 0.1000E-07 +mix.SCF: Spin-component mixing all +redata: Save all siesta data in one NC = F +redata: *********************************************************************** + +%block SCF.Mixers + Pulay +%endblock SCF.Mixers + +%block SCF.Mixer.Pulay + # Mixing method + method pulay + variant stable + + # Mixing options + weight 0.3000 + weight.linear 0.3000 + history 4 +%endblock SCF.Mixer.Pulay + +DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation +Size of DM history Fstack: 1 +Total number of electrons: 34.000000 +Total ionic charge: 34.000000 + +* ProcessorY, Blocksize: 2 24 + + +* Orbital distribution balance (max,min): 42 24 + +k-point displ. along 1 input, could be: 0.00 0.50 + Kpoints in: 11 . Kpoints trimmed: 11 + +siesta: k-grid: Number of k-points = 11 +siesta: k-grid: Cutoff (effective) = 12.500 Ang +siesta: k-grid: Supercell and displacements +siesta: k-grid: 20 0 0 0.000 +siesta: k-grid: 0 1 0 0.000 +siesta: k-grid: 0 0 1 0.000 + +diag: Algorithm = D&C +diag: Parallel over k = F +diag: Use parallel 2D distribution = T +diag: Parallel block-size = 24 +diag: Parallel distribution = 2 x 2 +diag: Used triangular part = Lower +diag: Absolute tolerance = 0.100E-15 +diag: Orthogonalization factor = 0.100E-05 +diag: Memory factor = 1.0000 +Using current reciprocal lattice vectors for BandLinesScale +Beware any cell changes by the end of the run +Using current reciprocal lattice vectors for BandLinesScale +Beware any cell changes by the end of the run + +superc: Internal auxiliary supercell: 7 x 1 x 1 = 7 +superc: Number of atoms, orbitals, and projectors: 70 798 1022 + + +ts: ************************************************************** +ts: Save H and S matrices = F +ts: Save DM and EDM matrices = F +ts: Only save the overlap matrix S = F +ts: ************************************************************** + +************************ Begin: TS CHECKS AND WARNINGS ************************ +************************ End: TS CHECKS AND WARNINGS ************************** + + + ==================================== + Single-point calculation + ==================================== + +outcoor: Atomic coordinates (Ang): + 0.01066181 15.33036796 12.50000000 2 1 H.gga + 2.49566553 14.21630533 12.50000000 1 2 C.gga + 1.25317546 13.52621420 12.50000000 1 3 C.gga + 1.25327404 12.07056695 12.50000000 1 4 C.gga + 0.01081318 11.35816903 12.50000000 1 5 C.gga + 2.49598561 9.91120682 12.50000000 1 6 C.gga + 1.25353112 9.19879105 12.50000000 1 7 C.gga + 1.25364240 7.74312157 12.50000000 1 8 C.gga + 0.01116860 7.05301058 12.50000000 1 9 C.gga + 0.01135601 5.93891594 12.50000000 2 10 H.gga + +superc: Internal auxiliary supercell: 7 x 1 x 1 = 7 +superc: Number of atoms, orbitals, and projectors: 70 798 1022 + +outcell: Unit cell vectors (Ang): + 2.485000 0.000000 0.000000 + 0.000000 30.000000 0.000000 + 0.000000 0.000000 25.000000 + +outcell: Cell vector modules (Ang) : 2.485000 30.000000 25.000000 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 1863.7500 + + +refcount: 1> +new_DM -- step: 1 +Initializing Density Matrix... + +Attempting to read DM from file... Failed... +DM filled with atomic data (user-defined): + + +refcount: 1> + spin moment: S , {S} = -1.00000 0.0 0.0 -1.00000 +No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 27 177 +New grid distribution: 1 + 1 1: 15 1: 80 1: 68 + 2 1: 15 1: 80 69: 135 + 3 1: 15 81: 160 1: 68 + 4 1: 15 81: 160 69: 135 + +InitMesh: MESH = 30 x 320 x 270 = 2592000 +InitMesh: (bp) = 15 x 160 x 135 = 324000 +InitMesh: Mesh cutoff (required, used) = 300.000 314.455 Ry +ExtMesh (bp) on 0 = 79 x 136 x 124 = 1332256 +New grid distribution: 2 + 1 1: 15 1: 57 1: 68 + 2 1: 15 1: 57 69: 135 + 3 1: 15 58: 160 1: 68 + 4 1: 15 58: 160 69: 135 +New grid distribution: 3 + 1 1: 15 1: 57 1: 68 + 2 1: 15 1: 57 69: 135 + 3 1: 15 58: 160 1: 68 + 4 1: 15 58: 160 69: 135 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 79 x 113 x 124 = 1106948 +PhiOnMesh: Number of (b)points on node 0 = 58140 +PhiOnMesh: nlist on node 0 = 308374 + +stepf: Fermi-Dirac step function + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -376.710540 +siesta: Eions = 2475.376297 +siesta: Ena = 756.279502 +siesta: Ekin = 928.815768 +siesta: Enl = -41.329939 +siesta: Eso = 0.000000 +siesta: Edftu = 0.000000 +siesta: DEna = -38.463544 +siesta: DUscf = 3.478477 +siesta: DUext = 0.000000 +siesta: Exc = -397.434957 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -1266.132033 +siesta: Etot = -1264.030990 +siesta: FreeEng = -1264.032375 + + iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) + scf: 1 -1266.132033 -1264.030990 -1264.032375 0.966102 -5.253505 6.085256 + spin moment: S , {S} = -0.01266 0.0 0.0 -0.01266 +timer: Routine,Calls,Time,% = IterSCF 1 68.090 96.81 + scf: 2 -1265.171846 -1264.671891 -1264.672324 0.029533 -4.293897 5.056149 + spin moment: S , {S} = -0.00053 0.0 0.0 -0.00053 + scf: 3 -1264.955414 -1264.897365 -1264.899994 0.047431 -3.493792 2.418097 + spin moment: S , {S} = 0.00019 0.0 0.0 0.00019 + scf: 4 -1264.652283 -1264.922977 -1264.925960 0.027374 -3.496131 2.829012 + spin moment: S , {S} = 0.00267 0.0 0.0 0.00267 + scf: 5 -1265.057108 -1265.025943 -1265.026582 0.023220 -3.477194 1.571724 + spin moment: S , {S} = 0.00361 0.0 0.0 0.00361 + scf: 6 -1265.087429 -1265.055758 -1265.056141 0.021810 -3.478691 0.966151 + spin moment: S , {S} = 0.00201 0.0 0.0 0.00201 + scf: 7 -1265.119924 -1265.084820 -1265.084914 0.044438 -3.479809 0.145373 + spin moment: S , {S} = 0.00038 0.0 0.0 0.00038 + scf: 8 -1265.098718 -1265.091034 -1265.091056 0.006602 -3.487714 0.071944 + spin moment: S , {S} = 0.00005 0.0 0.0 0.00005 + scf: 9 -1265.095317 -1265.092973 -1265.092982 0.003206 -3.488727 0.059424 + spin moment: S , {S} = 0.00002 0.0 0.0 0.00002 + scf: 10 -1265.093671 -1265.093312 -1265.093320 0.000666 -3.485002 0.048180 + spin moment: S , {S} = 0.00001 0.0 0.0 0.00001 + scf: 11 -1265.094882 -1265.094019 -1265.094024 0.001768 -3.479467 0.035117 + spin moment: S , {S} = 0.00000 0.0 0.0 0.00000 + scf: 12 -1265.095363 -1265.094542 -1265.094544 0.002448 -3.472813 0.022755 + spin moment: S , {S} = 0.00000 0.0 0.0 0.00000 + scf: 13 -1265.094733 -1265.094615 -1265.094617 0.000889 -3.471270 0.011128 + spin moment: S , {S} = -0.00000 0.0 0.0 -0.00000 + scf: 14 -1265.094639 -1265.094626 -1265.094628 0.000178 -3.470763 0.007625 + spin moment: S , {S} = -0.00000 0.0 0.0 -0.00000 + scf: 15 -1265.094659 -1265.094640 -1265.094642 0.000347 -3.470307 0.002389 + spin moment: S , {S} = -0.00000 0.0 0.0 -0.00000 + scf: 16 -1265.094647 -1265.094643 -1265.094645 0.000098 -3.470094 0.001999 + spin moment: S , {S} = -0.00000 0.0 0.0 -0.00000 + scf: 17 -1265.094643 -1265.094643 -1265.094645 0.000044 -3.470204 0.001095 + spin moment: S , {S} = -0.00000 0.0 0.0 -0.00000 + scf: 18 -1265.094644 -1265.094644 -1265.094645 0.000024 -3.470267 0.000884 + spin moment: S , {S} = -0.00000 0.0 0.0 -0.00000 + +SCF Convergence by DM+H criterion +max |DM_out - DM_in| : 0.0000241859 +max |H_out - H_in| (eV) : 0.0008844760 +SCF cycle converged after 18 iterations + +Using DM_out to compute the final energy and forces +No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 27 177 + +siesta: E_KS(eV) = -1265.0946 + +siesta: E_KS - E_eggbox = -1265.0946 + spin moment: S , {S} = -0.00000 0.0 0.0 -0.00000 + +siesta: Atomic forces (eV/Ang): +---------------------------------------- + Tot 0.141090 -0.036472 0.000000 +---------------------------------------- + Max 0.094876 + Res 0.034263 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.094876 constrained + +Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.23 0.17 0.00 -0.00 -0.00 0.02 +(Free)E + p*V (eV/cell) -1265.2533 +Target enthalpy (eV/cell) -1265.0946 +Computing bands... + +siesta: Band k vectors (Bohr**-1): + ik k + 1 0.000000 0.000000 0.000000 + 2 0.006690 0.000000 0.000000 + 3 0.013380 0.000000 0.000000 + 4 0.020070 0.000000 0.000000 + 5 0.026760 0.000000 0.000000 + 6 0.033450 0.000000 0.000000 + 7 0.040140 0.000000 0.000000 + 8 0.046830 0.000000 0.000000 + 9 0.053520 0.000000 0.000000 + 10 0.060210 0.000000 0.000000 + 11 0.066900 0.000000 0.000000 + 12 0.073590 0.000000 0.000000 + 13 0.080280 0.000000 0.000000 + 14 0.086970 0.000000 0.000000 + 15 0.093660 0.000000 0.000000 + 16 0.100350 0.000000 0.000000 + 17 0.107040 0.000000 0.000000 + 18 0.113730 0.000000 0.000000 + 19 0.120420 0.000000 0.000000 + 20 0.127110 0.000000 0.000000 + 21 0.133799 0.000000 0.000000 + 22 0.140489 0.000000 0.000000 + 23 0.147179 0.000000 0.000000 + 24 0.153869 0.000000 0.000000 + 25 0.160559 0.000000 0.000000 + 26 0.167249 0.000000 0.000000 + 27 0.173939 0.000000 0.000000 + 28 0.180629 0.000000 0.000000 + 29 0.187319 0.000000 0.000000 + 30 0.194009 0.000000 0.000000 + 31 0.200699 0.000000 0.000000 + 32 0.207389 0.000000 0.000000 + 33 0.214079 0.000000 0.000000 + 34 0.220769 0.000000 0.000000 + 35 0.227459 0.000000 0.000000 + 36 0.234149 0.000000 0.000000 + 37 0.240839 0.000000 0.000000 + 38 0.247529 0.000000 0.000000 + 39 0.254219 0.000000 0.000000 + 40 0.260909 0.000000 0.000000 + 41 0.267599 0.000000 0.000000 + 42 0.274289 0.000000 0.000000 + 43 0.280979 0.000000 0.000000 + 44 0.287669 0.000000 0.000000 + 45 0.294359 0.000000 0.000000 + 46 0.301049 0.000000 0.000000 + 47 0.307739 0.000000 0.000000 + 48 0.314429 0.000000 0.000000 + 49 0.321119 0.000000 0.000000 + 50 0.327809 0.000000 0.000000 + 51 0.334499 0.000000 0.000000 + 52 0.341189 0.000000 0.000000 + 53 0.347879 0.000000 0.000000 + 54 0.354569 0.000000 0.000000 + 55 0.361259 0.000000 0.000000 + 56 0.367949 0.000000 0.000000 + 57 0.374639 0.000000 0.000000 + 58 0.381329 0.000000 0.000000 + 59 0.388019 0.000000 0.000000 + 60 0.394708 0.000000 0.000000 + 61 0.401398 0.000000 0.000000 + 62 0.408088 0.000000 0.000000 + 63 0.414778 0.000000 0.000000 + 64 0.421468 0.000000 0.000000 + 65 0.428158 0.000000 0.000000 + 66 0.434848 0.000000 0.000000 + 67 0.441538 0.000000 0.000000 + 68 0.448228 0.000000 0.000000 + 69 0.454918 0.000000 0.000000 + 70 0.461608 0.000000 0.000000 + 71 0.468298 0.000000 0.000000 + 72 0.474988 0.000000 0.000000 + 73 0.481678 0.000000 0.000000 + 74 0.488368 0.000000 0.000000 + 75 0.495058 0.000000 0.000000 + 76 0.501748 0.000000 0.000000 + 77 0.508438 0.000000 0.000000 + 78 0.515128 0.000000 0.000000 + 79 0.521818 0.000000 0.000000 + 80 0.528508 0.000000 0.000000 + 81 0.535198 0.000000 0.000000 + 82 0.541888 0.000000 0.000000 + 83 0.548578 0.000000 0.000000 + 84 0.555268 0.000000 0.000000 + 85 0.561958 0.000000 0.000000 + 86 0.568648 0.000000 0.000000 + 87 0.575338 0.000000 0.000000 + 88 0.582028 0.000000 0.000000 + 89 0.588718 0.000000 0.000000 + 90 0.595408 0.000000 0.000000 + 91 0.602098 0.000000 0.000000 + 92 0.608788 0.000000 0.000000 + 93 0.615478 0.000000 0.000000 + 94 0.622168 0.000000 0.000000 + 95 0.628858 0.000000 0.000000 + 96 0.635548 0.000000 0.000000 + 97 0.642238 0.000000 0.000000 + 98 0.648927 0.000000 0.000000 + 99 0.655617 0.000000 0.000000 + 100 0.662307 0.000000 0.000000 + 101 0.668997 0.000000 0.000000 + +siesta: Band energies (eV): + ik is eps + 1 1 -22.2946 -21.4697 -20.1562 -18.4866 -15.4254 -13.2054 -10.7372 -10.4136 -9.4911 -9.4646 + -8.7955 -8.4283 -8.1039 -7.8301 -6.8751 -6.8483 -6.5299 -0.6172 1.6484 2.6587 + 2.7803 3.9914 4.3221 4.4038 5.3179 5.4655 5.8742 6.7378 8.3014 8.6926 + 9.2598 9.4509 10.5687 10.9637 11.1823 11.3762 11.3832 12.1128 12.6227 13.0600 + 13.0602 13.7506 14.2885 14.4774 17.6340 18.4525 20.3024 20.4493 20.5464 21.2747 + 21.3030 21.7691 22.0383 22.9757 23.4960 23.8551 24.9847 25.3955 25.7983 26.2961 + 30.5610 30.6353 32.3199 33.6342 34.4005 34.9753 35.0319 36.1332 36.5961 37.8672 + 38.3340 41.1175 42.8059 43.5834 44.4037 44.4992 45.1906 45.8267 46.9291 48.6847 + 49.2377 49.9874 51.3561 52.4229 53.4291 54.4113 55.5166 56.4255 57.5368 58.4403 + 58.7059 58.7837 60.2966 60.5666 67.3993 68.0959 70.4284 72.0431 72.3162 73.0244 + 74.2907 78.8104 79.1245 80.4214 89.0073 89.8357 92.9744 96.9321 106.9288 111.0107 + 120.0302 131.6589 134.6395 139.8030 + 2 1 -22.2942 -21.4692 -20.1558 -18.4862 -15.4250 -13.2051 -10.7371 -10.4131 -9.4906 -9.4665 + -8.7978 -8.4282 -8.1034 -7.8321 -6.8769 -6.8487 -6.5294 -0.6174 1.6482 2.6593 + 2.7806 3.9941 4.3215 4.4063 5.3196 5.4670 5.8748 6.7366 8.2988 8.6931 + 9.2604 9.4541 10.5690 10.9634 11.1488 11.3828 11.4095 12.1124 12.6228 13.0552 + 13.0595 13.7485 14.2877 14.4826 17.6343 18.4489 20.3024 20.4539 20.5463 21.2505 + 21.3013 21.7932 22.0365 22.9751 23.4951 23.8462 24.9916 25.3919 25.7955 26.2935 + 30.4141 30.7874 32.3078 33.6521 34.4034 34.9750 35.0302 36.1318 36.5985 37.8567 + 38.3479 41.1181 42.8021 43.5695 44.4015 44.5021 45.1912 45.8182 46.9253 48.6798 + 49.2440 49.9873 51.3625 52.4174 53.4308 54.4044 55.5257 56.4241 57.5492 58.4260 + 58.7174 58.7930 60.3038 60.5656 67.3871 68.1027 70.4308 72.0435 72.3086 73.0392 + 74.3128 78.8199 79.1333 80.4186 89.0139 89.8415 92.9823 96.9386 106.8798 111.0460 + 120.0059 131.6680 134.6205 139.8232 + 3 1 -22.2930 -21.4680 -20.1546 -18.4850 -15.4239 -13.2042 -10.7368 -10.4115 -9.4891 -9.4724 + -8.8044 -8.4278 -8.1018 -7.8380 -6.8823 -6.8501 -6.5278 -0.6179 1.6473 2.6612 + 2.7816 4.0020 4.3198 4.4135 5.3247 5.4713 5.8764 6.7333 8.2910 8.6944 + 9.2621 9.4637 10.5698 10.9626 11.0796 11.3817 11.4782 12.1110 12.6231 13.0404 + 13.0580 13.7423 14.2854 14.4979 17.6353 18.4382 20.3026 20.4677 20.5460 21.1884 + 21.2960 21.8551 22.0311 22.9733 23.4925 23.8201 25.0115 25.3810 25.7873 26.2858 + 30.2408 30.9763 32.2730 33.7038 34.4119 34.9741 35.0251 36.1275 36.6057 37.8280 + 38.3865 41.1200 42.7911 43.5281 44.3948 44.5109 45.1909 45.7951 46.9138 48.6653 + 49.2624 49.9867 51.3817 52.4010 53.4358 54.3840 55.5517 56.4196 57.5867 58.3935 + 58.7272 58.8350 60.3252 60.5625 67.3506 68.1230 70.4382 72.0452 72.2876 73.0816 + 74.3789 78.8485 79.1597 80.4105 89.0336 89.8587 93.0059 96.9582 106.7377 111.1474 + 119.9333 131.6951 134.5645 139.8833 + 4 1 -22.2909 -21.4659 -20.1525 -18.4831 -15.4221 -13.2028 -10.7362 -10.4089 -9.4865 -9.4821 + -8.8153 -8.4271 -8.0993 -7.8478 -6.8914 -6.8525 -6.5252 -0.6187 1.6460 2.6643 + 2.7832 4.0151 4.3169 4.4256 5.3331 5.4785 5.8790 6.7278 8.2785 8.6968 + 9.2648 9.4795 10.5711 10.9614 11.0001 11.3798 11.5569 12.1088 12.6235 13.0166 + 13.0555 13.7319 14.2815 14.5228 17.6368 18.4209 20.3028 20.4901 20.5454 21.1054 + 21.2873 21.9377 22.0222 22.9704 23.4881 23.7788 25.0425 25.3631 25.7736 26.2729 + 30.0716 31.1715 32.2201 33.7849 34.4260 34.9727 35.0165 36.1204 36.6178 37.7872 + 38.4435 41.1231 42.7729 43.4608 44.3839 44.5254 45.1844 45.7643 46.8951 48.6413 + 49.2917 49.9855 51.4134 52.3738 53.4436 54.3500 55.5916 56.4115 57.6497 58.3583 + 58.7205 58.9102 60.3606 60.5579 67.2899 68.1565 70.4507 72.0494 72.2573 73.1474 + 74.4879 78.8967 79.2038 80.3978 89.0663 89.8873 93.0450 96.9907 106.5150 111.3029 + 119.8130 131.7397 134.4738 139.9806 + 5 1 -22.2880 -21.4629 -20.1496 -18.4803 -15.4196 -13.2007 -10.7354 -10.4053 -9.4958 -9.4829 + -8.8305 -8.4263 -8.0957 -7.8615 -6.9040 -6.8558 -6.5216 -0.6199 1.6440 2.6686 + 2.7854 4.0334 4.3128 4.4424 5.3449 5.4886 5.8828 6.7201 8.2618 8.7000 + 9.2686 9.5010 10.5729 10.9172 10.9596 11.3772 11.6387 12.1056 12.6241 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-16.2167 -15.7798 -14.6595 -14.5085 -11.4787 -11.4184 + -10.2108 -10.0998 -9.5498 -5.8393 -5.8253 -5.6569 -3.9068 -3.1624 -1.4081 -1.1098 + -0.9014 3.9116 4.0298 4.9465 5.0823 6.9065 7.2819 9.8505 10.0117 11.3074 + 12.1366 12.2399 12.2949 12.5412 12.8606 12.9982 13.5117 13.6979 14.1272 14.7514 + 15.4374 15.6553 16.3386 16.5177 16.7628 17.4516 18.2438 18.2547 18.3556 18.7497 + 19.2916 20.1776 20.5995 20.6894 21.2552 21.2883 21.3461 22.3026 22.4223 23.5135 + 24.1448 25.8657 26.7476 29.2802 31.3987 31.9583 32.5264 32.6714 34.3658 36.0137 + 36.7384 37.7213 38.6252 38.6430 40.4161 42.4105 43.5386 48.7990 50.8613 53.1193 + 54.3562 54.3573 56.7858 57.3599 57.6289 57.6926 58.6964 59.0465 60.4400 61.0862 + 61.9547 62.9016 68.7313 70.2536 71.0579 71.7576 72.8418 72.9631 77.0240 77.5539 + 80.9231 81.6557 85.5667 100.1748 100.3251 102.2020 106.5804 106.9113 123.6623 127.4490 + 129.0155 147.3980 151.1081 153.2292 + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -413.669630 +siesta: Eions = 2475.376297 +siesta: Ena = 756.279502 +siesta: Ekin = 906.395987 +siesta: Enl = -38.264025 +siesta: Eso = 0.000000 +siesta: Edftu = 0.000000 +siesta: DEna = -22.895877 +siesta: DUscf = 2.071930 +siesta: DUext = 0.000000 +siesta: Exc = -393.305863 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -1265.094644 +siesta: Etot = -1265.094644 +siesta: FreeEng = -1265.094645 + +siesta: Final energy (eV): +siesta: Band Struct. = -413.669630 +siesta: Kinetic = 906.395987 +siesta: Hartree = 7689.255918 +siesta: Edftu = 0.000000 +siesta: Eso = 0.000000 +siesta: Ext. field = 0.000000 +siesta: Exch.-corr. = -393.305863 +siesta: Ion-electron = -16184.843272 +siesta: Ion-ion = 6717.402586 +siesta: Ekinion = 0.000000 +siesta: Total = -1265.094644 +siesta: Fermi = -3.470267 + +siesta: Atomic forces (eV/Ang): +siesta: 1 0.001941 -0.094115 -0.000000 +siesta: 2 0.007311 0.086231 0.000000 +siesta: 3 0.016202 0.004231 -0.000000 +siesta: 4 0.026456 0.001068 0.000000 +siesta: 5 0.025660 -0.006269 -0.000000 +siesta: 6 0.017455 -0.016240 -0.000000 +siesta: 7 0.028212 -0.023604 0.000000 +siesta: 8 -0.002995 -0.006347 -0.000000 +siesta: 9 0.019841 -0.076301 0.000000 +siesta: 10 0.001007 0.094876 -0.000000 +siesta: ---------------------------------------- +siesta: Tot 0.141090 -0.036472 0.000000 + +siesta: Stress tensor (static) (eV/Ang**3): +siesta: 0.000145 0.000013 -0.000000 +siesta: 0.000013 0.000109 0.000000 +siesta: -0.000000 -0.000000 0.000001 + +siesta: Cell volume = 1863.750000 Ang**3 + +siesta: Pressure (static): +siesta: Solid Molecule Units +siesta: -0.00000093 -0.00000049 Ry/Bohr**3 +siesta: -0.00008512 -0.00004462 eV/Ang**3 +siesta: -0.13638527 -0.07149251 kBar +(Free)E+ p_basis*V_orbitals = -1262.295297 +(Free)Eharris+ p_basis*V_orbitals = -1262.295297 + spin moment: S , {S} = -0.00000 0.0 0.0 -0.00000 + +siesta: Electric dipole (a.u.) = -0.000000 0.000094 -0.000000 +siesta: Electric dipole (Debye) = -0.000000 0.000239 -0.000000 + +cite: Please see "zgnr.bib" for an exhaustive BiBTeX file. +cite: Please clearly indicate Siesta version in published work: 4.1.5 +cite: This calculation has made use of the following articles +cite: which are encouraged to be cited in a published work. + Primary SIESTA paper + DOI: www.doi.org/10.1088/0953-8984/14/11/302 + +>> End of run: 8-APR-2025 15:35:07 +Job completed diff --git a/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/zgnr.fdf b/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/zgnr.fdf new file mode 100644 index 00000000..f32d9f8e --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/Siesta_DOS_bands_data/zgnr.fdf @@ -0,0 +1,72 @@ +SystemLabel zgnr + +NumberOfAtoms 10 + +NumberOfSpecies 2 +%block ChemicalSpeciesLabel + 1 6 C.gga + 2 1 H.gga +%endblock ChemicalSpeciesLabel + +LatticeConstant 1.0 Ang +%block LatticeVectors + 2.4850000000 0.0000000000 0.0000000000 + 0.0000000000 30.0000000000 0.0000000000 + 0.0000000000 0.0000000000 25.0000000000 +%endblock LatticeVectors + +AtomicCoordinatesFormat NotScaledCartesianAng +%block AtomicCoordinatesAndAtomicSpecies + 0.01066181 15.33036796 12.500 2 1 H + 2.49566553 14.21630533 12.500 1 2 C + 1.25317546 13.52621420 12.500 1 3 C + 1.25327404 12.07056695 12.500 1 4 C + 0.01081318 11.35816903 12.500 1 5 C + 2.49598561 9.91120682 12.500 1 6 C + 1.25353112 9.19879105 12.500 1 7 C + 1.25364240 7.74312157 12.500 1 8 C + 0.01116860 7.05301058 12.500 1 9 C + 0.01135601 5.93891594 12.500 2 10 H +%endblock AtomicCoordinatesAndAtomicSpecies + +XC.Functional GGA +XC.Authors PBEsol +SpinPolarized .true. + +DM.MixingWeight 0.300 # New DM amount for next SCF cycle +DM.NumberPulay 4 +DM.Tolerance 5.0d-5 + +DM.UseSaveDM .true. + +%block kgrid_Monkhorst_Pack +20 0 0 0.0 + 0 1 0 0.0 + 0 0 1 0.0 +%endblock kgrid_Monkhorst_Pack + +%block DM.InitSpin + 1 + + 8 - +%endblock DM.InitSpin + +WriteKbands .true. +WriteBands .true. +BandLinesScale ReciprocalLatticeVectors + +%block Bandlines + 1 0.0000000000 0.000000000 0.0000 \Gamma +100 0.5000000000 0.000000000 0.0000 X +%endblock Bandlines + +WriteCoorInitial .true. +WriteCoorStep .true. +AtomCoorFormatOut Ang + +# --- Uncomment this to plot PDOS --- +# COOP.Write .true. + +# --- Uncomment these to plot fatbands --- +# WFS.Write.For.Bands .true. +# WFS.band.min 10 +# WFS.band.max 22 diff --git a/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/parser.py b/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/parser.py new file mode 100644 index 00000000..08906477 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Siesta_DOS/parser.py @@ -0,0 +1,741 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. +# See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +import os +import logging +import numpy as np +from datetime import datetime + +from nomad.units import ureg +from nomad.parsing.file_parser import TextParser, Quantity +from runschema.run import Run, Program, TimeRun +from runschema.method import ( + Method, + DFT, + XCFunctional, + Functional, + BasisSet, + BasisSetContainer, + Electronic, +) +from runschema.system import System, Atoms +from runschema.calculation import ( + Calculation, + Energy, + EnergyEntry, + ScfIteration, + Forces, + ForcesEntry, + Stress, + StressEntry, + Multipoles, + MultipolesEntry, + Charges, + ChargesValue, + Dos, + DosValues, +) +from simulationworkflowschema import GeometryOptimization, SinglePoint + + +re_n = r'[\n\r]' +re_f = r'[-+]?\d+\.\d*(?:[DdEe][-+]\d+)?' + + +class FDFParser(TextParser): + def init_quantities(self): + def to_parameter(val_in): + key, val = val_in.strip().split(' ', 1) + if val[0].isdecimal() or val[0] == '-': + val = val.split()[0] + elif val.lower() in ['true', 'false']: + val = val == 'true' + return [key, val] + + def to_block(val_in): + key, val = val_in.strip().split(' ', 1) + return [key, [v.strip().split() for v in val.strip().splitlines()]] + + self._quantities = [ + Quantity( + 'parameter', + rf'([A-Za-z][\w\.]+) +([ \w\.\/]+?)(?:\#|{re_n})', + repeats=True, + str_operation=to_parameter, + ), + Quantity( + 'block', + rf'\%block ([A-Za-z][\w\.]+)\s+([\s\S]+?)\%endblock', + repeats=True, + str_operation=to_block, + ), + ] + + def parse(self, key=None): + super().parse(key) + + # add atoms info + species, coordinates, lattice_vectors = None, None, None + parameters = {key: val for key, val in self._results.get('parameter', [])} + self._results['parameters'] = parameters + + # scaling of the lattice vectors + lattice_constant = parameters.get('LatticeConstant', 1.0) * ureg.angstrom + #units of the atomic coordinates + coordinates_format = parameters.get('AtomicCoordinatesFormat') + + for block in self._results.get('block', []): + if block[0] == 'ChemicalSpeciesLabel': + species = [b[2] for b in block[1]] + elif block[0] == 'LatticeVectors': + lattice_vectors = block[1] * lattice_constant + elif block[0] == 'AtomicCoordinatesAndAtomicSpecies': + coordinates = np.array([b[0:3] for b in block[1]], dtype=np.float64) + + self._results['positions'] = coordinates + self._results['labels'] = species + self._results['lattice_vectors'] = lattice_vectors + self._results['coordinates_format'] = coordinates_format + + +class OutParser(TextParser): + def init_quantities(self): + def to_stress_tensor(val_in): + val = val_in.strip().split() + stress = np.zeros((3, 3)) + stress[0][0] = val[0] + stress[1][1] = val[1] + stress[2][2] = val[2] + stress[0][1] = stress[1][0] = val[3] + stress[1][2] = stress[2][1] = val[4] + stress[0][2] = stress[2][0] = val[5] + return stress * ureg.kbar + + def extract_xc_check_from_output(text): + import re + matches = re.findall(r'xc_check:\s+(?:GGA|LDA)?\s*(\w+)', text) + if len(matches) >= 2: + return matches[1].lower() + return None + + calc_quantities = [ + Quantity( + 'x_siesta_number_of_atoms', + r'initatomlists:\s+Number of atoms, orbitals, and projectors:\s+(\d+)', + dtype=np.int32, + ), + Quantity( + 'nspin', + r'Number of spin components\s*=\s*(\d+)', + dtype=int + ), + Quantity( + 'lattice_vectors', + r'outcell\: Unit cell vectors \(Ang\)\:\s+([\s\d\.\-]+)', + shape=(3, 3), + dtype=np.dtype(np.float64), + unit=ureg.angstrom, + ), + + Quantity( + 'atoms', + r'outcoor: Atomic coordinates(.+[\s\w\.\-]+)', + sub_parser=TextParser( + quantities=[ + Quantity('coordinates_format', r'\((\S+)\)', dtype=str), + Quantity('labels', r' +([A-Z][a-z]*)', repeats=True, dtype=str), + Quantity( + 'positions', + rf'({re_f} +{re_f} +{re_f})', + repeats=True, + dtype=np.dtype(np.float64), + ), + ] + ), + ), + Quantity( + 'energy', + rf'Program\'s energy decomposition \(eV\)\:([\s\S]+?){re_n} *{re_n}', + sub_parser=TextParser( + quantities=[ + Quantity( + 'contribution', + rf'siesta\: +(\S+) *= *({re_f})', + repeats=True, + ) + ] + ), + ), + Quantity( + 'scf', + rf'scf\: iscf +Eharris\(eV\).+([\s\S]+?){re_n} *{re_n}', + sub_parser=TextParser( + quantities=[ + Quantity( + 'step', + rf'scf\: +\d+ +({re_f} +{re_f} +{re_f} +{re_f} +{re_f})', + repeats=True, + dtype=np.dtype(np.float64), + ) + ] + ), + ), + Quantity( + 'energy_total', + rf'siesta\: E_KS\(eV\) = +({re_f})', + dtype=np.float64, + unit=ureg.eV, + ), + Quantity( + 'energy', + rf'Final energy \(eV\)\:([\s\S]+?Total.+)', + sub_parser=TextParser( + quantities=[ + Quantity( + 'contribution', + rf'siesta: +([ \w\.\-]+?) *= *({re_f})', + repeats=True, + str_operation=lambda x: [ + v.strip() for v in x.rsplit(' ', 1) + ], + ) + ] + ), + ), + Quantity( + 'forces', + r'siesta\: Atomic forces \(eV/Ang\)\:([\s\S]+?Tot.+)', + sub_parser=TextParser( + quantities=[ + Quantity( + 'atomic', + rf'\d+ +({re_f} +{re_f} +{re_f})', + repeats=True, + dtype=np.dtype(np.float64), + ) + ] + ), + ), + Quantity( + 'fermi_energy', + r'siesta:\s*Fermi\s*=\s*(-?\d+\.\d+)', + dtype=np.float64, + ), + + Quantity( + 'stress_tensor', + rf'Stress\-tensor\-Voigt \(kbar\)\: +({re_f} +{re_f} +{re_f} +{re_f} +{re_f} +{re_f})', + str_operation=to_stress_tensor, + ), + Quantity( + 'stress_tensor', + rf'Stress tensor \(static\) \(eV/Ang\*\*3\)\:([\s\S]+?){re_n} *{re_n}', + str_operation=lambda x: [ + v.strip().split()[1:4] for v in x.strip().splitlines() + ], + dtype=np.dtype(np.float64), + unit=ureg.eV / ureg.angstrom**3, + ), + Quantity( + 'electric_dipole', + rf'Electric dipole \(Debye\) += +({re_f} +{re_f} +{re_f})', + dtype=np.dtype(np.float64), + ), + Quantity( + 'mulliken', + r'mulliken\: Atomic and Orbital Populations\:([\s\S]+?)siesta\:', + sub_parser=TextParser( + quantities=[ + Quantity( + 'atom', + rf'(Species\:[\s\S]+?){re_n} *{re_n}', + repeats=True, + sub_parser=TextParser( + quantities=[ + Quantity('label', r'Species\: *(\S+)', dtype=str), + Quantity( + 'orbital', + r'(\d[spdSPD]\S*) ', + dtype=str, + repeats=True, + ), + Quantity( + 'values', + rf'(\d+ +{re_f} +{re_f}[\d\.\-\s]+)', + dtype=np.dtype(np.float64), + ), + ] + ), + ), + Quantity('spin', r'(Spin DOWN)', str_operation=lambda x: 2), + Quantity( + 'q_tot', + rf'Qtot = +({re_f})', + repeats=True, + dtype=np.float64, + ), + ] + ), + ), + ] + + self._quantities = [ + Quantity( + 'header', + r'(S[\s\S]+?)\*', + sub_parser=TextParser( + quantities=[ + Quantity( + 'program_version', + r'(?:SIESTA|Siesta Version:) *(.+)', + flatten=False, + dtype=str, + ), + Quantity( + 'x_siesta_arch', + r'Architecture *: +(.+)', + flatten=False, + dtype=str, + ), + Quantity( + 'x_siesta_compiler_flags', + r'Compiler flags *: +(.+)', + flatten=False, + dtype=str, + ), + Quantity( + 'x_siesta_parallel', + r'(PARALLEL) version', + str_operation=lambda x: True, + ), + ] + ), + ), + Quantity( + 'input_data_file', + r'(Dump of input data file.+[\s\S]+?End of input data file)', + flatten=False, + dtype=str, + ), + Quantity( + 'simulation_parameters', + r'Simulation parameters.+([\s\S]+?)\*{10}', + sub_parser=TextParser( + quantities=[ + Quantity( + 'redata', + r'redata\: (.+?= +\S+)', + str_operation=lambda x: [v.strip() for v in x.rsplit('=')], + repeats=True, + ) + ] + ), + ), + Quantity('x_siesta_n_nodes', r'Running on +(\d+) nodes', dtype=np.int32), + Quantity( + 'run_start', + r'Start of run: +(\d+-[A-Z]+-\d+) +(\d+:\d+:\d+)', + flatten=False, + dtype=str, + ), + Quantity( + 'run_end', + r'End of run: +(\d+-[A-Z]+-\d+) +(\d+:\d+:\d+)', + flatten=False, + dtype=str, + ), + Quantity( + 'single_point', + r'(Single\-point calculation[\s\S]+?Target enthalpy.+)', + sub_parser=TextParser(quantities=calc_quantities), + ), + Quantity( + 'geometry_optimization', + r'\={5}\s+(Begin[\s\S]+?)outcoor\: Re', + sub_parser=TextParser( + quantities=[ + Quantity( + 'step', + r'(Begin.+?opt\. move += +\d+[\s\S]+?Target enthalpy.+)', + repeats=True, + sub_parser=TextParser(quantities=calc_quantities), + ) + ] + ), + ), + ] + calc_quantities + + +class SiestaParser: + def __init__(self): + self.out_parser = OutParser() + self.fdf_parser = FDFParser() + self._xc_map = { + 'ca': ('LDA_X', 'LDA_C_PZ'), + 'pz': ('LDA_X', 'LDA_C_PZ'), + 'pw92': ('LDA_X', 'LDA_C_PW'), + # TODO 'PW91': '', + 'pbe': ('GGA_X_PBE', 'GGA_C_PBE'), + 'revpbe': ('GGA_X_PBE_R', 'GGA_C_PBE'), + 'rpbe': ('GGA_X_RPBE', 'GGA_C_PBE'), + # TODO 'WC': ('GGA_X_WC', ), + 'am05': ('GGA_X_AM05', 'GGA_C_AM05'), + 'pbesol': ('GGA_X_PBE_SOL', 'GGA_C_PBE_SOL'), + 'blyp': ('GGA_X_B88', 'GGA_C_LYP'), + 'df1': ('gga_x_pbe_r', 'vdw_c_df1'), + 'drsll': ('gga_x_pbe_r', 'vdw_c_df1'), + 'lmkll': ('gga_x_rpw86', 'vdw_c_df2'), + 'df2': ('gga_x_rpw86', 'vdw_c_df2'), + 'kbm': ('GGA_X_OPTB88_VDW', 'vdw_c_df1'), + 'c09': ('GGA_X_C09X', 'vdw_c_df1'), + 'bh': ('GGA_X_LV_RPW86', 'vdw_c_df1'), + } + self._metainfo_map = { + 'Etot': 'total', + 'FreeEng': 'free', + 'Exc': 'xc', + 'Hartree': 'electrostatic', + 'Exch.-corr.': 'xc', + 'Ion-ion': 'nuclear_repulsion', + 'Total': 'total', + } + + def init_parser(self): + self.out_parser.mainfile = self.filepath + self.out_parser.logger = self.logger + self.fdf_parser.logger = self.logger + self._files = os.listdir(self.maindir) + + def parse(self, filepath, archive, logger): + self.filepath = os.path.abspath(filepath) + self.archive = archive + self.logger = logging.getLogger(__name__) if logger is None else logger + self.maindir = os.path.dirname(self.filepath) + self.init_parser() + + sec_run = Run() + archive.run.append(sec_run) + header = self.out_parser.get('header') + if header is not None: + sec_run.program = Program(name='Siesta', version=header.program_version) + for key, val in header.items(): + if key.startswith('x_siesta'): + setattr(sec_run, key, val) + + for key, val in self.out_parser.items(): + if key.startswith('x_siesta'): + setattr(sec_run, key, val) + + def get_date(time): + if time is None: + return + return datetime.strptime(time, '%d-%b-%Y %H:%M:%S').timestamp() + + sec_run.time_run = TimeRun( + date_start=get_date(self.out_parser.run_start), + date_end=get_date(self.out_parser.run_end), + ) + + # input parameters from data file + self.fdf_parser.mainfile = self.out_parser.mainfile + if self.out_parser.input_data_file is not None: + self.fdf_parser._file_handler = self.out_parser.input_data_file.encode() + + sec_method = Method() + sec_run.method.append(sec_method) + parameters = {} + parameters = self.fdf_parser.get('parameters') + sec_method.x_siesta_input_parameters = parameters + sec_method.x_siesta_simulation_parameters = { + key: val + for key, val in self.out_parser.get('simulation_parameters', {}).get( + 'redata', [] + ) + } + + sec_method.dft = DFT(xc_functional=XCFunctional()) + parameters = parameters or {} + + xc_label = parameters.get('xc.authors') or parameters.get('xc_check') + + if not xc_label: + try: + with open(self.out_parser.mainfile, 'r') as f: + content = f.read() + import re + matches = re.findall(r'xc_check:\s+(?:GGA|LDA)?\s*(\w+)', content) + if len(matches) >= 2: + xc_label = matches[1].lower() + except Exception as e: + self.logger.warning(f"Could not extract xc_label from output file: {e}") + + + if xc_label: + for xc_functional in self._xc_map.get(xc_label.lower(), []): + if '_X_' in xc_functional: + sec_method.dft.xc_functional.exchange.append(Functional(name=xc_functional)) + elif '_C_' in xc_functional: + sec_method.dft.xc_functional.correlation.append(Functional(name=xc_functional)) + elif '_HYB_' in xc_functional: + sec_method.dft.xc_functional.hybrid.append(Functional(name=xc_functional)) + else: + sec_method.dft.xc_functional.contributions.append(Functional(name=xc_functional)) + else: + self.logger.warning("Could not find any XC functional label in FDF or output.") + + + + sec_method.electrons_representation = [ + BasisSetContainer( + type='atom-centered orbitals', + scope=['wavefunction'], + basis_set=[ + BasisSet( + type='numeric AOs', + scope=['full-election'], + ) + ], + ) + ] + + def parse_system(source): + sec_system = System() + sec_run.system.append(sec_system) + lattice_vectors = source.get('lattice_vectors') + atoms = source.get('atoms') + source = atoms if atoms is not None else source + positions = source.get('positions') + if positions is not None: + coordinates_format = source.get('coordinates_format', 'Ang').lower() + if coordinates_format == 'ang': + positions = positions * ureg.angstrom + elif coordinates_format in ['fractional', 'scaledcartesian']: + if lattice_vectors is not None: + positions = np.dot( + positions, lattice_vectors.magnitude + ) * lattice_vectors.units + labels = source.get('labels') + if not labels and self.out_parser.get('x_siesta_number_of_atoms'): + n_atoms = self.out_parser.get('x_siesta_number_of_atoms') + labels = ['X'] * n_atoms + positions = [[0.0, 0.0, 0.0]] * n_atoms + + sec_system.atoms = Atoms( + positions=positions, + labels=source.get('labels'), + lattice_vectors=lattice_vectors, + ) + sec_system.is_representative = True + return sec_system + + def parse_calculation(source): + sec_calc = Calculation() + sec_run.calculation.append(sec_calc) + sec_system = parse_system(source) + sec_run.calculation[-1] + nspin = self.out_parser.get('nspin', 1) + print("Found spin channels:", nspin) + fermi = self.out_parser.get('fermi_energy') + print("DEBUG - Fermi parsed from output:", fermi) + + if not sec_system.atoms and self.out_parser.get('x_siesta_number_of_atoms'): + n_atoms = self.out_parser.get('x_siesta_number_of_atoms') + sec_system.atoms = Atoms( + labels=['X'] * n_atoms, + positions=[[0.0, 0.0, 0.0]] * n_atoms + ) + + sec_calc.system_ref = sec_system + + dos = Dos() + + if nspin == 2: + dos.spin_polarized = True + dos_path = os.path.join(self.maindir, "dos") + if os.path.exists(dos_path): + try: + data = np.loadtxt(dos_path) + except Exception as e: + self.logger.warning(f"Could not read DOS file: {e}") + return + if data.shape[1] < 4: + self.logger.warning(f"DOS file {dos_file} does not have 4 columns as expected.") + return + + energies = data[:, 0] + dos_up = data[:, 1] + dos_down = data[:, 2] + dos_total = data[:, 3] + + # spin-up + sec_dos_up = Dos() + sec_dos_up.spin_channel = 0 + sec_dos_up.energies = energies * ureg.eV + sec_dos_val_up = DosValues(value=dos_up / ureg.eV) + sec_dos_up.total = [sec_dos_val_up] + sec_run.calculation[-1].dos_electronic.append(sec_dos_up) + + # spin-down + sec_dos_down = Dos() + sec_dos_down.spin_channel = 1 + sec_dos_down.energies = energies * ureg.eV + sec_dos_val_down = DosValues(value=dos_down / ureg.eV) + sec_dos_down.total = [sec_dos_val_down] + sec_run.calculation[-1].dos_electronic.append(sec_dos_down) + + # total + sec_dos_total = Dos() + sec_dos_total.energies = energies * ureg.eV + sec_dos_val_total = DosValues(value=dos_total / ureg.eV) + sec_dos_total.total = [sec_dos_val_total] + sec_run.calculation[-1].dos_electronic.append(sec_dos_total) + + elif nspin == 1: + dos_path = os.path.join(self.maindir, "dos") + if os.path.exists(dos_path): + try: + data = np.loadtxt(dos_path) + except Exception as e: + self.logger.warning(f"Could not read DOS file: {e}") + return + + if data.shape[1] < 2: + self.logger.warning("DOS file does not have at least 2 columns (energy, total)") + return + + energies = data[:, 0] + dos_total = data[:, 1] + + sec_dos_total = Dos() + sec_dos_total.energies = energies * ureg.eV + sec_dos_total.spin_polarized = False + sec_dos_val_total = DosValues(value=dos_total / ureg.eV) + sec_dos_total.total = [sec_dos_val_total] + + sec_run.calculation[-1].dos_electronic = [sec_dos_total] + + + + # energy + sec_energy = Energy() + sec_calc.energy = sec_energy + for key, val in source.get('energy', {}).get('contribution', []): + if key in self._metainfo_map: + setattr( + sec_energy, + self._metainfo_map[key], + EnergyEntry(value=val * ureg.eV), + ) + else: + sec_energy.contributions.append( + EnergyEntry(kind=key, value=val * ureg.eV) + ) + if source.energy_total is not None: + sec_energy.total = EnergyEntry(value=source.energy_total) + + # forces + if source.forces is not None and source.forces.atomic is not None: + sec_calc.forces = Forces( + total=ForcesEntry( + value=source.forces.atomic * ureg.eV / ureg.angstrom + ) + ) + + # stress tensor + if source.stress_tensor is not None: + sec_calc.stress = Stress(total=StressEntry(value=source.stress_tensor)) + + # dipoles + if source.electric_dipole is not None: + sec_multipoles = Multipoles() + sec_calc.multipoles.append(sec_multipoles) + sec_multipoles.kind = 'electric' + sec_multipoles.dipole = MultipolesEntry(total=source.electric_dipole) + + # multipoles + if not sec_system.atoms and self.out_parser.get('x_siesta_number_of_atoms'): + n_atoms = self.out_parser.get('x_siesta_number_of_atoms') + sec_system.atoms = Atoms( + labels=['X'] * n_atoms, + positions=[[0.0, 0.0, 0.0]] * n_atoms + ) + for atom_n, atom in enumerate(atoms): + spin_n = atom_n // n_atoms + for orb_n, orb in enumerate(atom.get('orbital', [])): + # TODO map orb to lm value + sec_charges.orbital_projected.append( + ChargesValue( + spin=spin_n, + atom_label=atom.label, + orbital=orb, + value=atom.values[orb_n + 2] + * ureg.elementary_charge, # 0: index 1: sum + ) + ) + + if spin == 2: + dos.spin_polarized = True + # spin peojected + sec_charges.spin_projected.append( + ChargesValue( + spin=spin_n, + atom_label=atom.label, + value=atom.values[1] * ureg.elementary_charge, + ) + ) + value[atom_n % n_atoms] += atom.values[1] + + sec_charges.analysis_method = 'Mulliken' + sec_charges.value = value * ureg.elementary_charge + sec_charges.total = ( + sum(source.mulliken.get('qtot', [])) * ureg.elementary_charge + ) + + # TODO parse more properties + # scf stweps + for step in source.get('scf', {}).get('step', []): + sec_scf = ScfIteration() + sec_calc.scf_iteration.append(sec_scf) + sec_scf.energy = Energy( + total=EnergyEntry(value=step[1] * ureg.eV), + fermi=step[4] * ureg.eV, + free=EnergyEntry(value=step[2] * ureg.eV), + ) + sec_scf.energy.types.append( + EnergyEntry(kind='Harris', value=step[0] * ureg.eV) + ) + + return sec_calc + + def parse_configurations(source): + system = parse_system(source) + calc = parse_calculation(source) + calc.system_ref = system + + if self.out_parser.single_point is not None: + parse_configurations(self.out_parser.single_point) + archive.workflow2 = SinglePoint() + + if self.out_parser.geometry_optimization is not None: + for step in self.out_parser.geometry_optimization.get('step', []): + parse_configurations(step) + archive.workflow2 = GeometryOptimization() + + # final properties + calc = parse_calculation(self.out_parser) + calc.system_ref = sec_run.system[-1] From 859630ec1bf0430b4150f287a3a32992aea86b79 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Wed, 30 Apr 2025 17:13:50 +0200 Subject: [PATCH 25/33] Update README_EMolteni.md --- .../UMIL_TheoSim_EMolteni/README_EMolteni.md | 52 +++++++++++++++---- 1 file changed, 42 insertions(+), 10 deletions(-) diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md index fbba5678..61dd64ff 100644 --- a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -6,34 +6,66 @@ In particular: # /Yambo_atom_coords: Fixing NOMAD issues in the parsing and writing/displaying of chemical composition, # atom coordinates, simulation cell -New information, pointing to the need of having a ns.db file within a /SAVE subfolder +For this implementation, we have made a Pull Request on the NOMAD github repo: +https://github.com/nomad-coe/electronic-parsers/pull/286 + +* New information, added by the FAIRmat team after our pointing out this issue, related to the need of having a ns.db file within a /SAVE subfolder in Yambo uploads in order for NOMAD to be able to parse and display chemical composition, atom coordinates, simulation cell: a) NOMAD GitHub, in the Issues section for electronic-parsers: https://github.com/nomad-coe/electronic-parsers/issues: Issues: "Add warning to yambo parser when ns.db file is not present", "Add search for ns.db file in Yambo when not in default folder" b) my detailed Discord thread on this subject, to which (a) is pointing: https://discord.com/channels/1201445470485106719/1208029192881442866/threads/1351201658440519761 -parser.py (from https://github.com/emolteni/electronic-parsers/tree/develop/electronicparsers/yambo): +* parser.py (from https://github.com/emolteni/electronic-parsers/tree/develop/electronicparsers/yambo): modified NOMAD Yambo parser where I have fixed an issue about a mismatch between total number of coordinates and total number of atoms, due to NOMAD incorrectly using the Yambo max_n_atoms variable (maximum of the numbers of atoms of all the chemical species present in the system) instead of the n_atoms one (actual number of atoms of a given chemical species) for allocating the number of lines for the atom coordinates of each chemical species -/CH4_db_minimal (from https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo): -test folder for the NOMAD electronic-parsers/test/data/yambo folder, -for the above-mentioned implementation regarding atom coordinates +* /CH4_db_minimal (from https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo): +"minimal" test folder (containing also a ns.db file within a /SAVE subfolder) for the NOMAD electronic-parsers/test/data/yambo folder, +for the above-mentioned implementation regarding atom coordinates; r_setup is the yambo mainfile. -test_yamboparser.py (from https://github.com/emolteni/electronic-parsers/tree/develop/tests): +* test_yamboparser.py (from https://github.com/emolteni/electronic-parsers/tree/develop/tests): file for running all the NOMAD yambo tests present in https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo, -where I have added the part regarding our test folder /CH4_db_minimal +where I have added the part (test_5) regarding our test folder /CH4_db_minimal + +# /Yambo_spectra: adding spectra parsing (and plotting) functionality in the NOMAD Yambo parser -# /Yambo_spectra: adding spectra parsing functionality in the NOMAD Yambo parser +* Spectra_plotting_EMvers_forgithubrepo.ipynb: our local parser for Yambo spectra only. +Allows for yambo spectra files as o* files with either 3 or 5 columns of data, +using a regular expression such as to match the various possible formats of spectra headers, i.e.: +E/ev[1] ALPHA-Im[2] ALPHA-Re[3] (ALPHAo-Im[4] ALPHAo-Re[5]) +or +E/ev[1] EPS-Im[2] EPS-Re[3] (EPS-Im[4] EPS-Re[5]) +where I have indicated with (.....) those columns which are not always present. -Spectra_plotting_EMvers_forgithubrepo.ipynb: our local parser for Yambo spectra only. +The columns to be plotted are the first (column 0 according to python, excitation energies) +and the second (column 1 according to python, intensities). This version works on jupyterlab; the corresponding adapted version does not work yet in our Oasis +(no warning, no error messages, yet no spectra plotted), possibly due to issues on which subparser to use +in order to parse the correct file, which is a o* file, not a r* mainfile. +The fact that our local version of the parser works should ensure that the part about +matching the specific formats of the headers and columns of data in the file are correct. + +* o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse: test Yambo spectrum file to be parsed + + +# /Siesta_DOS: adding electronic Density of States (DOS) parsing (and plotting) functionality in the NOMAD Siesta parser +This implementation already works on our Oasis; we have not made a Pull Request yet on the NOMAD github repo, +since we are planning to implement the plotting of Siesta band structures too. + +* parser.py: modified NOMAD Siesta parser, implementing the parsing of DOS outputs + +* /Siesta_DOS_bands_data: test folder with a Siesta DOS + band structure run: + siesta.out is the Siesta mainfile; dos is the DOS file. + As explained in my thesis, with our parser the DOS parsing and plotting is working, although + not being yet able to find the Fermi energy value. + We are using a folder with band structure data also (which currently are not plotted), + mainly in view of using it later to test our planned implementation of band structure parsing too. + -o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse: Yambo spectrum file to be parsed From 9659242f11d11d150418b5ee0572a9bfaa129503 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Fri, 2 May 2025 17:54:40 +0200 Subject: [PATCH 26/33] Update README_EMolteni.md --- .../UMIL_TheoSim_EMolteni/README_EMolteni.md | 51 +++++++++++++++---- 1 file changed, 42 insertions(+), 9 deletions(-) diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md index 61dd64ff..ef077aad 100644 --- a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -1,7 +1,28 @@ This repo contains the contributions related to E. Molteni's MDMC internship work on adding functionalities to some NOMAD parsers for electronic structure codes. -In particular: +# Note: +The NOMAD parsers named parser.py mentioned below, part of NOMAD electronic-parsers, +can only run within the NOMAD platform (https://nomad-lab.eu/nomad-lab/) or on a local NOMAD Oasis (https://nomad-lab.eu/nomad-lab/nomad-oasis.html), in both of which also the .../electronic-parsers/tree/develop/tests folder is present. +Our modified versions only run within a local Oasis (until they will be merged, after successful Pull Requests, into the NOMAD platform). +These parsers can be run, on the corresponding Yambo or Siesta files, either: +a) by making an upload of Yambo or Siesta data such ad the ones contained in this repo, +to the standard NOMAD or to an Oasis opened on a web browser +b) without the use of the GUI, locally, by command line, on a computer where an Oasis is installed, by: +uv run nomad parse /mainfile --> this is mainly useful for debugging aims: data +are not visualized, but one can inspect the output of the parsing process in test format +(to check which quantities are parsed) and possible error messages. +Notice that in both cases the file to be parsed (in (a) this is done automatically by NOMAD, +in (b) it must be specified in the command) is the "mainfile" (which is a r* file for Yambo, a *.out file for Siesta), also in those cases where the data we are interested in are in a different file +(a o* file for Yambo spectra, the ns.db file for Yambo coordinates, the dos file for Siesta DOS). + +Our Spectra_plotting_EMvers_forgithubrepo.ipynb in the /Yambo_spectra folder +instead can be run on a jupyterlab installed on a computer where a local Oasis is present: +indeed it imports and uses some of NOMAD classes and quantities. + + + +Content of this repo: # /Yambo_atom_coords: Fixing NOMAD issues in the parsing and writing/displaying of chemical composition, # atom coordinates, simulation cell @@ -9,26 +30,35 @@ In particular: For this implementation, we have made a Pull Request on the NOMAD github repo: https://github.com/nomad-coe/electronic-parsers/pull/286 -* New information, added by the FAIRmat team after our pointing out this issue, related to the need of having a ns.db file within a /SAVE subfolder +See also related information, specifically on the need of having a ns.db file within a /SAVE subfolder in Yambo uploads in order for NOMAD to be able to parse and display chemical composition, atom coordinates, simulation cell: a) NOMAD GitHub, in the Issues section for electronic-parsers: https://github.com/nomad-coe/electronic-parsers/issues: Issues: "Add warning to yambo parser when ns.db file is not present", "Add search for ns.db file in Yambo when not in default folder" b) my detailed Discord thread on this subject, to which (a) is pointing: https://discord.com/channels/1201445470485106719/1208029192881442866/threads/1351201658440519761 + +Content of /Yambo_atom_coords folder: + * parser.py (from https://github.com/emolteni/electronic-parsers/tree/develop/electronicparsers/yambo): modified NOMAD Yambo parser where I have fixed an issue about a mismatch between total number of coordinates and total number of atoms, due to NOMAD incorrectly using the Yambo max_n_atoms variable (maximum of the numbers of atoms of all the chemical species present in the system) instead of the n_atoms one (actual number of atoms of a given chemical species) for allocating the number of lines for the atom coordinates of each chemical species +The corresponding standard NOMAD parser, yielding n. atoms / n. coordinates mismatch errors +for systems with different number of atoms of different chemical species, + is: https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/yambo/parser.py * /CH4_db_minimal (from https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo): -"minimal" test folder (containing also a ns.db file within a /SAVE subfolder) for the NOMAD electronic-parsers/test/data/yambo folder, +our "minimal" test folder (containing also a ns.db file within a /SAVE subfolder) for the NOMAD electronic-parsers/test/data/yambo folder, for the above-mentioned implementation regarding atom coordinates; r_setup is the yambo mainfile. +The corresponding general NOMAD test folder for Yambo (without our contribution) is: +https://github.com/nomad-coe/electronic-parsers/tree/develop/tests/data/yambo * test_yamboparser.py (from https://github.com/emolteni/electronic-parsers/tree/develop/tests): file for running all the NOMAD yambo tests present in https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo, -where I have added the part (test_5) regarding our test folder /CH4_db_minimal +where I have added the part (test_5) regarding our test folder /CH4_db_minimal. +The corresponding standard NOMAD version (without our contribution) is: https://github.com/nomad-coe/electronic-parsers/tree/develop/tests/test_yamboparser.py # /Yambo_spectra: adding spectra parsing (and plotting) functionality in the NOMAD Yambo parser @@ -43,25 +73,28 @@ where I have indicated with (.....) those columns which are not always present. The columns to be plotted are the first (column 0 according to python, excitation energies) and the second (column 1 according to python, intensities). -This version works on jupyterlab; the corresponding adapted version does not work yet in our Oasis +This version works on jupyterlab; our version of the NOMAD Yambo parser containing this part for specctra (adapted for the NOMAD platform) does not work yet in our Oasis (no warning, no error messages, yet no spectra plotted), possibly due to issues on which subparser to use in order to parse the correct file, which is a o* file, not a r* mainfile. -The fact that our local version of the parser works should ensure that the part about +The fact that our local version of the parser works should ensure that the parts about matching the specific formats of the headers and columns of data in the file are correct. * o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse: test Yambo spectrum file to be parsed +The corresponding standard NOMAD parser is: https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/yambo/parser.py + # /Siesta_DOS: adding electronic Density of States (DOS) parsing (and plotting) functionality in the NOMAD Siesta parser This implementation already works on our Oasis; we have not made a Pull Request yet on the NOMAD github repo, since we are planning to implement the plotting of Siesta band structures too. -* parser.py: modified NOMAD Siesta parser, implementing the parsing of DOS outputs +* parser.py: modified NOMAD Siesta parser, implementing the parsing of DOS outputs. +The corresponding standard NOMAD parser is: https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/siesta/parser.py * /Siesta_DOS_bands_data: test folder with a Siesta DOS + band structure run: siesta.out is the Siesta mainfile; dos is the DOS file. - As explained in my thesis, with our parser the DOS parsing and plotting is working, although - not being yet able to find the Fermi energy value. + As explained in my thesis, with our modified parser the DOS parsing and plotting is working, + although not being yet able to find the Fermi energy value. We are using a folder with band structure data also (which currently are not plotted), mainly in view of using it later to test our planned implementation of band structure parsing too. From aeab0c6b94d79d56c059a86a94c136626b1b1ba1 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Fri, 2 May 2025 17:57:01 +0200 Subject: [PATCH 27/33] Update README_EMolteni.md --- unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md index ef077aad..b90c3764 100644 --- a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -5,13 +5,17 @@ on adding functionalities to some NOMAD parsers for electronic structure codes. The NOMAD parsers named parser.py mentioned below, part of NOMAD electronic-parsers, can only run within the NOMAD platform (https://nomad-lab.eu/nomad-lab/) or on a local NOMAD Oasis (https://nomad-lab.eu/nomad-lab/nomad-oasis.html), in both of which also the .../electronic-parsers/tree/develop/tests folder is present. Our modified versions only run within a local Oasis (until they will be merged, after successful Pull Requests, into the NOMAD platform). + These parsers can be run, on the corresponding Yambo or Siesta files, either: + a) by making an upload of Yambo or Siesta data such ad the ones contained in this repo, to the standard NOMAD or to an Oasis opened on a web browser + b) without the use of the GUI, locally, by command line, on a computer where an Oasis is installed, by: uv run nomad parse /mainfile --> this is mainly useful for debugging aims: data are not visualized, but one can inspect the output of the parsing process in test format (to check which quantities are parsed) and possible error messages. + Notice that in both cases the file to be parsed (in (a) this is done automatically by NOMAD, in (b) it must be specified in the command) is the "mainfile" (which is a r* file for Yambo, a *.out file for Siesta), also in those cases where the data we are interested in are in a different file (a o* file for Yambo spectra, the ns.db file for Yambo coordinates, the dos file for Siesta DOS). @@ -44,7 +48,8 @@ modified NOMAD Yambo parser where I have fixed an issue about a mismatch between total number of coordinates and total number of atoms, due to NOMAD incorrectly using the Yambo max_n_atoms variable (maximum of the numbers of atoms of all the chemical species present in the system) instead of the n_atoms one (actual number of atoms of a given chemical species) for allocating -the number of lines for the atom coordinates of each chemical species +the number of lines for the atom coordinates of each chemical species. + The corresponding standard NOMAD parser, yielding n. atoms / n. coordinates mismatch errors for systems with different number of atoms of different chemical species, is: https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/yambo/parser.py @@ -52,12 +57,14 @@ for systems with different number of atoms of different chemical species, * /CH4_db_minimal (from https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo): our "minimal" test folder (containing also a ns.db file within a /SAVE subfolder) for the NOMAD electronic-parsers/test/data/yambo folder, for the above-mentioned implementation regarding atom coordinates; r_setup is the yambo mainfile. + The corresponding general NOMAD test folder for Yambo (without our contribution) is: https://github.com/nomad-coe/electronic-parsers/tree/develop/tests/data/yambo * test_yamboparser.py (from https://github.com/emolteni/electronic-parsers/tree/develop/tests): file for running all the NOMAD yambo tests present in https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo, where I have added the part (test_5) regarding our test folder /CH4_db_minimal. + The corresponding standard NOMAD version (without our contribution) is: https://github.com/nomad-coe/electronic-parsers/tree/develop/tests/test_yamboparser.py @@ -73,6 +80,7 @@ where I have indicated with (.....) those columns which are not always present. The columns to be plotted are the first (column 0 according to python, excitation energies) and the second (column 1 according to python, intensities). + This version works on jupyterlab; our version of the NOMAD Yambo parser containing this part for specctra (adapted for the NOMAD platform) does not work yet in our Oasis (no warning, no error messages, yet no spectra plotted), possibly due to issues on which subparser to use in order to parse the correct file, which is a o* file, not a r* mainfile. @@ -89,6 +97,7 @@ This implementation already works on our Oasis; we have not made a Pull Request since we are planning to implement the plotting of Siesta band structures too. * parser.py: modified NOMAD Siesta parser, implementing the parsing of DOS outputs. + The corresponding standard NOMAD parser is: https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/siesta/parser.py * /Siesta_DOS_bands_data: test folder with a Siesta DOS + band structure run: From fb258613938d2bc35cc824699d46d427f13a23a5 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Mon, 5 May 2025 10:58:43 +0200 Subject: [PATCH 28/33] Update README_EMolteni.md --- unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md index b90c3764..9fe6abfa 100644 --- a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -12,12 +12,14 @@ a) by making an upload of Yambo or Siesta data such ad the ones contained in thi to the standard NOMAD or to an Oasis opened on a web browser b) without the use of the GUI, locally, by command line, on a computer where an Oasis is installed, by: -uv run nomad parse /mainfile --> this is mainly useful for debugging aims: data +uv run nomad parse path/mainfile --> this is mainly useful for debugging aims: data are not visualized, but one can inspect the output of the parsing process in test format (to check which quantities are parsed) and possible error messages. +("path" is the complete path of the mainfile, and "mainfile" is its name) Notice that in both cases the file to be parsed (in (a) this is done automatically by NOMAD, -in (b) it must be specified in the command) is the "mainfile" (which is a r* file for Yambo, a *.out file for Siesta), also in those cases where the data we are interested in are in a different file +in (b) it must be specified in the command) is the "mainfile" (which is a r* file for Yambo, a *.out file for Siesta), +also in those cases where the data we are interested in are in a different file (a o* file for Yambo spectra, the ns.db file for Yambo coordinates, the dos file for Siesta DOS). Our Spectra_plotting_EMvers_forgithubrepo.ipynb in the /Yambo_spectra folder From 65f1242b8dfc5a93fd13f6c90799a3384cd9c5d2 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Tue, 6 May 2025 14:24:34 +0200 Subject: [PATCH 29/33] Create README.md --- unimi/README.md | 2 ++ 1 file changed, 2 insertions(+) create mode 100644 unimi/README.md diff --git a/unimi/README.md b/unimi/README.md new file mode 100644 index 00000000..7d5d12fb --- /dev/null +++ b/unimi/README.md @@ -0,0 +1,2 @@ +General README file for the UMIL OU. +See the README files in the subfolders for more details. From e52c509295c826dc63b5cd464916d73fd72f40e2 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Mon, 14 Jul 2025 16:14:28 +0200 Subject: [PATCH 30/33] Add files via upload Updated the /Yambo_spectra folder with our updated version of the parser.py Yambo parser, yambo.py in the /metainfo, and results.py in /datamodel, and the /TrpTyr4_Yambo-IP folder with test Yambo data. --- ...y23nov_500b_newdip_br0.05_4000pts.CD_q1_IP | 4072 ++++++++++++++++ ...nov_500b_newdip_br0.05_4000pts.Esort_q1_IP | 1068 +++++ ...nov_500b_newdip_br0.05_4000pts.alpha_q1_IP | 4077 ++++++++++++++++ ...23nov_500b_newdip_br0.05_4000pts.eel_q1_IP | 4075 ++++++++++++++++ ...23nov_500b_newdip_br0.05_4000pts.eps_q1_IP | 4079 ++++++++++++++++ ...3nov_500b_newdip_br0.05_4000pts.jdos_q1_IP | 4074 ++++++++++++++++ ...b_newdip_br0.05_4000pts_optics_dipoles_bse | 359 ++ .../Yambo_spectra/TrpTyr4_Yambo-IP/r_setup | 290 ++ ...bsdic_y23nov_500b_newdip_br0.05_4000pts.in | 74 + .../Yambo_spectra/parser.py | 1020 ++++ .../Yambo_spectra/results.py | 4163 +++++++++++++++++ .../Yambo_spectra/yambo.py | 612 +++ 12 files changed, 27963 insertions(+) create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.CD_q1_IP create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.Esort_q1_IP create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.alpha_q1_IP create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.eel_q1_IP create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.eps_q1_IP create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.jdos_q1_IP create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/r-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts_optics_dipoles_bse create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/r_setup create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/parser.py create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/results.py create mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/yambo.py diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.CD_q1_IP b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.CD_q1_IP new file mode 100644 index 00000000..fb593407 --- 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0.171503444E-6 0.420797164E-6 + 19.9849949 0.164575454E-6 0.366815129E-6 + 19.9899960 0.151677781E-6 0.316687988E-6 + 19.9949970 0.134270039E-6 0.270229293E-6 + 20.0000000 0.112954737E-6 0.226522630E-6 +# +# 12/16/2020 at 15:36 yambo @ wnode06 [start] +# 12/16/2020 at 16:23 [end] +# +# Timing [Min/Max/Average]: 47m-05s/47m-05s/47m-05s +# +# .-Input file TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in_TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts +# | optics # [R] Linear Response optical properties +# | dipoles # [R] Oscillator strenghts (or dipoles) +# | bse # [R][BSE] Bethe Salpeter Equation. +# | BoseTemp= 0.000000 eV # Bosonic Temperature +# | DIP_CPU= "4.4.1" # [PARALLEL] CPUs for each role +# | DIP_ROLEs= "v.c.k" # [PARALLEL] CPUs roles (k,c,v) +# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles +# | BS_CPU= "16.1" # [PARALLEL] CPUs for each role +# | BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t) +# | BS_nCPU_LinAlg_INV= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | BS_nCPU_LinAlg_DIAGO= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | X_Threads=0 # [OPENMP/X] Number of threads for response functions +# | K_Threads= 1 # [OPENMP/BSK] Number of threads for response functions +# | NonPDirs= "XYZ" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...) +# | BSEmod= "retarded" # [BSE] resonant/retarded/coupling +# | BSKmod= "IP" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc +# | % DipBands +# | 1 | 500 | # [DIP] Bands range for dipoles +# | % +# | DipBandsALL # [DIP] Compute all bands range, not only valence and conduction +# | DipApproach= "R-space x" # [DIP] [G-space v/R-space x/Covariant/Shifted grids] +# | DipComputed= "R V P" # [DIP] [default R P V; extra P2 Spin Orb] +# | BSENGexx= 7382341 RL # [BSK] Exchange components +# | BSEprop= "abs dich trace esrt" # [BSE] abs/kerr/magn/dichr trace +# | % PL_weights +# | 1.000000 | 1.000000 | 1.000000 | # [PL] [cc] Weights of the carthesian components of the emitted radiation +# | % +# | % BSEQptR +# | 1 | 1 | # [BSK] Transferred momenta range +# | % +# | % BSEBands +# | 1 | 500 | # [BSK] Bands range +# | % +# | % BEnRange +# | 0.00000 | 20.00000 | eV # [BSS] Energy range +# | % +# | % BDmRange +# | 0.050000 | 0.050000 | eV # [BSS] Damping range +# | % +# | BEnSteps= 4000 # [BSS] Energy steps +# | % BLongDir +# | 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field +# | % diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.Esort_q1_IP b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.Esort_q1_IP new file mode 100644 index 00000000..84ba9fb8 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.Esort_q1_IP @@ -0,0 +1,1068 @@ +# __ __ ______ __ __ _______ ______ +# | \ / \ / \ | \ / \| \ / \ +# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\ +# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$ +# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$ +# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$ +# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$ +# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$ +# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$ +# +# Version 5.0.1 Revision 19005 Hash 7847da5f5 +# Branch is devel-dichroism +# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build +# http://www.yambo-code.org +# +# +# E/ev[1] abs dich +# + 4.8350778 0.55031309E-11 0.57767838E-03 + 5.0094938 0.21102705E-10 0.96425693E-02 + 5.0267467 0.52875825E-10 -0.15214544E-01 + 5.0988302 0.54590893E-11 -0.32692857E-02 + 5.2548680 0.61818571E-11 -0.19485969E-01 + 5.3324475 0.54927059E-12 0.61110727E-03 + 5.3535094 0.37198617E-11 -0.20509576E-01 + 5.5279255 0.34078792E-10 -0.13605916E-01 + 5.5451784 0.69755368E-10 0.21224121E-01 + 5.5597086 0.11752583E-11 0.12338746E-02 + 5.6172619 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0.13233311E-12 0.89615997E-03 + 9.9401255 0.77114821E-13 0.48150215E-03 + 9.9446878 0.11472680E-12 0.56999596E-03 + 9.9457102 0.16079629E-12 0.13107624E-02 + 9.9474335 0.32976101E-12 -0.13567144E-02 + 9.9526310 0.39835590E-13 0.34801225E-03 + 9.9543657 0.16022417E-12 0.19040238E-02 + 9.9576902 0.59312635E-14 -0.13948633E-04 + 9.9602222 0.12465785E-12 0.59042114E-03 + 9.9618196 0.61276769E-13 -0.62391540E-03 + 9.9629383 0.59181094E-13 0.64191525E-04 + 9.9669104 0.11487874E-12 0.18582112E-03 + 9.9682035 0.61711541E-13 0.75509289E-03 + 9.9688139 0.10762997E-12 -0.10674543E-02 + 9.9719152 0.34513042E-12 -0.28129425E-03 + 9.9754581 0.32906444E-12 -0.13492402E-03 + 9.9781113 0.21569538E-13 0.79556310E-04 + 9.9799604 0.13368190E-12 -0.13246089E-02 + 9.9806366 0.18858690E-12 -0.77094982E-03 + 9.9819651 0.21215599E-12 0.16352536E-03 + 9.9868956 0.22216517E-12 0.13444822E-02 + 9.9897251 0.30752199E-13 0.53771265E-03 + 9.9911604 0.19199861E-12 -0.96537307E-03 + 9.9926720 0.10508768E-12 -0.20551784E-02 + 9.9940796 0.43930334E-13 -0.24668648E-03 + 9.9954596 0.51340849E-13 -0.11847456E-03 + 9.9978704 0.11626472E-12 -0.58518403E-03 + 10.000044 0.21523569E-12 0.21533552E-02 + 10.002419 0.13852519E-12 0.65522874E-03 + 10.004889 0.10283240E-12 0.55897009E-03 + 10.006344 0.75374087E-13 -0.43440997E-03 +# +# 12/16/2020 at 15:36 yambo @ wnode06 [start] +# 12/16/2020 at 16:23 [end] +# +# Timing [Min/Max/Average]: 47m-05s/47m-05s/47m-05s +# +# .-Input file TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in_TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts +# | optics # [R] Linear Response optical properties +# | dipoles # [R] Oscillator strenghts (or dipoles) +# | bse # [R][BSE] Bethe Salpeter Equation. +# | BoseTemp= 0.000000 eV # Bosonic Temperature +# | DIP_CPU= "4.4.1" # [PARALLEL] CPUs for each role +# | DIP_ROLEs= "v.c.k" # [PARALLEL] CPUs roles (k,c,v) +# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles +# | BS_CPU= "16.1" # [PARALLEL] CPUs for each role +# | BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t) +# | BS_nCPU_LinAlg_INV= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | BS_nCPU_LinAlg_DIAGO= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | X_Threads=0 # [OPENMP/X] Number of threads for response functions +# | K_Threads= 1 # [OPENMP/BSK] Number of threads for response functions +# | NonPDirs= "XYZ" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...) +# | BSEmod= "retarded" # [BSE] resonant/retarded/coupling +# | BSKmod= "IP" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc +# | % DipBands +# | 1 | 500 | # [DIP] Bands range for dipoles +# | % +# | DipBandsALL # [DIP] Compute all bands range, not only valence and conduction +# | DipApproach= "R-space x" # [DIP] [G-space v/R-space x/Covariant/Shifted grids] +# | DipComputed= "R V P" # [DIP] [default R P V; extra P2 Spin Orb] +# | BSENGexx= 7382341 RL # [BSK] Exchange components +# | BSEprop= "abs dich trace esrt" # [BSE] abs/kerr/magn/dichr trace +# | % PL_weights +# | 1.000000 | 1.000000 | 1.000000 | # [PL] [cc] Weights of the carthesian components of the emitted radiation +# | % +# | % BSEQptR +# | 1 | 1 | # [BSK] Transferred momenta range +# | % +# | % BSEBands +# | 1 | 500 | # [BSK] Bands range +# | % +# | % BEnRange +# | 0.00000 | 20.00000 | eV # [BSS] Energy range +# | % +# | % BDmRange +# | 0.050000 | 0.050000 | eV # [BSS] Damping range +# | % +# | BEnSteps= 4000 # [BSS] Energy steps +# | % BLongDir +# | 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field +# | % diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.alpha_q1_IP b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.alpha_q1_IP new file mode 100644 index 00000000..cc5d9be1 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.alpha_q1_IP @@ -0,0 +1,4077 @@ +# __ __ ______ __ __ _______ ______ +# | \ / \ / \ | \ / \| \ / \ +# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\ +# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$ +# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$ +# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$ +# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$ +# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$ +# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$ +# +# Version 5.0.1 Revision 19005 Hash 7847da5f5 +# Branch is devel-dichroism +# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build +# http://www.yambo-code.org +# +# Polarizability ( -<> ) [volume q->0 direction: 0.999999975E-5 0.00000000 0.00000000 +# +# [GEN] GF Energies : B3LYP(XC) +# [GEN] Wavefunctions : B3LYP(XC) +# [GEN] Green`s Function : Retarded +# [GEN] Gauge : Length +# [GEN] [r,Vnl] included : no +# +# Alpha is in a.u. of volume +# +# E/ev[1] 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95.8972549 -254.195953 + 19.9099751 95.5418396 -253.173553 + 19.9149780 95.2842636 -252.143250 + 19.9199791 95.1319809 -251.126312 + 19.9249802 95.0837326 -250.143982 + 19.9299812 95.1306686 -249.221146 + 19.9349823 95.2572174 -248.371170 + 19.9399834 95.4432449 -247.609222 + 19.9449844 95.6660995 -246.937134 + 19.9499874 95.9035950 -246.351868 + 19.9549885 96.1379089 -245.840668 + 19.9599895 96.3585281 -245.389557 + 19.9649906 96.5625153 -244.980362 + 19.9699917 96.7542725 -244.599686 + 19.9749928 96.9425583 -244.237839 + 19.9799938 97.1383667 -243.891174 + 19.9849949 97.3524475 -243.560898 + 19.9899960 97.5938721 -243.255508 + 19.9949970 97.8679276 -242.984131 + 20.0000000 98.1752014 -242.760696 +# +# 12/16/2020 at 15:36 yambo @ wnode06 [start] +# 12/16/2020 at 16:23 [end] +# +# Timing [Min/Max/Average]: 47m-05s/47m-05s/47m-05s +# +# .-Input file TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in_TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts +# | optics # [R] Linear Response optical properties +# | dipoles # [R] Oscillator strenghts (or dipoles) +# | bse # [R][BSE] Bethe Salpeter Equation. +# | BoseTemp= 0.000000 eV # Bosonic Temperature +# | DIP_CPU= "4.4.1" # [PARALLEL] CPUs for each role +# | DIP_ROLEs= "v.c.k" # [PARALLEL] CPUs roles (k,c,v) +# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles +# | BS_CPU= "16.1" # [PARALLEL] CPUs for each role +# | BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t) +# | BS_nCPU_LinAlg_INV= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | BS_nCPU_LinAlg_DIAGO= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | X_Threads=0 # [OPENMP/X] Number of threads for response functions +# | K_Threads= 1 # [OPENMP/BSK] Number of threads for response functions +# | NonPDirs= "XYZ" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...) +# | BSEmod= "retarded" # [BSE] resonant/retarded/coupling +# | BSKmod= "IP" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc +# | % DipBands +# | 1 | 500 | # [DIP] Bands range for dipoles +# | % +# | DipBandsALL # [DIP] Compute all bands range, not only valence and conduction +# | DipApproach= "R-space x" # [DIP] [G-space v/R-space x/Covariant/Shifted grids] +# | DipComputed= "R V P" # [DIP] [default R P V; extra P2 Spin Orb] +# | BSENGexx= 7382341 RL # [BSK] Exchange components +# | BSEprop= "abs dich trace esrt" # [BSE] abs/kerr/magn/dichr trace +# | % PL_weights +# | 1.000000 | 1.000000 | 1.000000 | # [PL] [cc] Weights of the carthesian components of the emitted radiation +# | % +# | % BSEQptR +# | 1 | 1 | # [BSK] Transferred momenta range +# | % +# | % BSEBands +# | 1 | 500 | # [BSK] Bands range +# | % +# | % BEnRange +# | 0.00000 | 20.00000 | eV # [BSS] Energy range +# | % +# | % BDmRange +# | 0.050000 | 0.050000 | eV # [BSS] Damping range +# | % +# | BEnSteps= 4000 # [BSS] Energy steps +# | % BLongDir +# | 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field +# | % diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.eel_q1_IP b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.eel_q1_IP new file mode 100644 index 00000000..f497a1a7 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.eel_q1_IP @@ -0,0 +1,4075 @@ +# __ __ ______ __ __ _______ ______ +# | \ / \ / \ | \ / \| \ / \ +# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\ +# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$ +# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$ +# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$ +# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$ +# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$ +# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$ +# +# Version 5.0.1 Revision 19005 Hash 7847da5f5 +# Branch is devel-dichroism +# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build +# http://www.yambo-code.org +# +# EELS @ Q(1) q->0 direction: 0.999999975E-5 0.00000000 0.00000000 +# +# [GEN] GF Energies : B3LYP(XC) +# [GEN] Wavefunctions : B3LYP(XC) +# [GEN] Green`s Function : Retarded +# [GEN] Gauge : Length +# [GEN] [r,Vnl] included : no +# +# E/ev[1] EEL-Im[2] EEL-Re[3] +# + 0.00000000 -0.00000000 -0.939485431 + 0.500125019E-2 0.449062753E-6 -0.939485431 + 0.100025004E-1 0.898114138E-6 -0.939485312 + 0.150037510E-1 0.134718482E-5 -0.939485192 + 0.200050008E-1 0.179625113E-5 -0.939485133 + 0.250062495E-1 0.224536961E-5 -0.939484894 + 0.300075021E-1 0.269446673E-5 -0.939484596 + 0.350087509E-1 0.314358840E-5 -0.939484358 + 0.400100015E-1 0.359272758E-5 -0.939483941 + 0.450112484E-1 0.404190132E-5 -0.939483643 + 0.500124991E-1 0.449111440E-5 -0.939483225 + 0.550137535E-1 0.494034202E-5 -0.939482808 + 0.600150041E-1 0.538960148E-5 -0.939482152 + 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-1.04802704 + 19.9749928 0.190346278E-1 -1.04795599 + 19.9799938 0.190730747E-1 -1.04788792 + 19.9849949 0.191151090E-1 -1.04782307 + 19.9899960 0.191625133E-1 -1.04776311 + 19.9949970 0.192163233E-1 -1.04770982 + 20.0000000 0.192766562E-1 -1.04766595 +# +# 12/16/2020 at 15:36 yambo @ wnode06 [start] +# 12/16/2020 at 16:23 [end] +# +# Timing [Min/Max/Average]: 47m-05s/47m-05s/47m-05s +# +# .-Input file TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in_TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts +# | optics # [R] Linear Response optical properties +# | dipoles # [R] Oscillator strenghts (or dipoles) +# | bse # [R][BSE] Bethe Salpeter Equation. +# | BoseTemp= 0.000000 eV # Bosonic Temperature +# | DIP_CPU= "4.4.1" # [PARALLEL] CPUs for each role +# | DIP_ROLEs= "v.c.k" # [PARALLEL] CPUs roles (k,c,v) +# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles +# | BS_CPU= "16.1" # [PARALLEL] CPUs for each role +# | BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t) +# | BS_nCPU_LinAlg_INV= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | BS_nCPU_LinAlg_DIAGO= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | X_Threads=0 # [OPENMP/X] Number of threads for response functions +# | K_Threads= 1 # [OPENMP/BSK] Number of threads for response functions +# | NonPDirs= "XYZ" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...) +# | BSEmod= "retarded" # [BSE] resonant/retarded/coupling +# | BSKmod= "IP" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc +# | % DipBands +# | 1 | 500 | # [DIP] Bands range for dipoles +# | % +# | DipBandsALL # [DIP] Compute all bands range, not only valence and conduction +# | DipApproach= "R-space x" # [DIP] [G-space v/R-space x/Covariant/Shifted grids] +# | DipComputed= "R V P" # [DIP] [default R P V; extra P2 Spin Orb] +# | BSENGexx= 7382341 RL # [BSK] Exchange components +# | BSEprop= "abs dich trace esrt" # [BSE] abs/kerr/magn/dichr trace +# | % PL_weights +# | 1.000000 | 1.000000 | 1.000000 | # [PL] [cc] Weights of the carthesian components of the emitted radiation +# | % +# | % BSEQptR +# | 1 | 1 | # [BSK] Transferred momenta range +# | % +# | % BSEBands +# | 1 | 500 | # [BSK] Bands range +# | % +# | % BEnRange +# | 0.00000 | 20.00000 | eV # [BSS] Energy range +# | % +# | % BDmRange +# | 0.050000 | 0.050000 | eV # [BSS] Damping range +# | % +# | BEnSteps= 4000 # [BSS] Energy steps +# | % BLongDir +# | 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field +# | % diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.eps_q1_IP b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.eps_q1_IP new file mode 100644 index 00000000..cd6db835 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.eps_q1_IP @@ -0,0 +1,4079 @@ +# __ __ ______ __ __ _______ ______ +# | \ / \ / \ | \ / \| \ / \ +# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\ +# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$ +# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$ +# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$ +# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$ +# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$ +# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$ +# +# Version 5.0.1 Revision 19005 Hash 7847da5f5 +# Branch is devel-dichroism +# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build +# http://www.yambo-code.org +# +# Absorption @ Q(1) q->0 direction: 0.999999975E-5 0.00000000 0.00000000 +# +# [GEN] GF Energies : B3LYP(XC) +# [GEN] Wavefunctions : B3LYP(XC) +# [GEN] Green`s Function : Retarded +# [GEN] Gauge : Length +# [GEN] [r,Vnl] included : no +# +# Diamagnetic term +# A [nel] +#: -76.5687485 +# +# E/ev[1] EPS-Im[2] EPS-Re[3] +# + 0.00000000 0.00000000 1.06441247 + 0.500125019E-2 0.508776395E-6 1.06441247 + 0.100025004E-1 0.101754006E-5 1.06441259 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12/16/2020 at 15:36 yambo @ wnode06 [start] +# 12/16/2020 at 16:23 [end] +# +# Timing [Min/Max/Average]: 47m-05s/47m-05s/47m-05s +# +# .-Input file TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in_TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts +# | optics # [R] Linear Response optical properties +# | dipoles # [R] Oscillator strenghts (or dipoles) +# | bse # [R][BSE] Bethe Salpeter Equation. +# | BoseTemp= 0.000000 eV # Bosonic Temperature +# | DIP_CPU= "4.4.1" # [PARALLEL] CPUs for each role +# | DIP_ROLEs= "v.c.k" # [PARALLEL] CPUs roles (k,c,v) +# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles +# | BS_CPU= "16.1" # [PARALLEL] CPUs for each role +# | BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t) +# | BS_nCPU_LinAlg_INV= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | BS_nCPU_LinAlg_DIAGO= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | X_Threads=0 # [OPENMP/X] Number of threads for response functions +# | K_Threads= 1 # [OPENMP/BSK] Number of threads for response functions +# | NonPDirs= "XYZ" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...) +# | BSEmod= "retarded" # [BSE] resonant/retarded/coupling +# | BSKmod= "IP" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc +# | % DipBands +# | 1 | 500 | # [DIP] Bands range for dipoles +# | % +# | DipBandsALL # [DIP] Compute all bands range, not only valence and conduction +# | DipApproach= "R-space x" # [DIP] [G-space v/R-space x/Covariant/Shifted grids] +# | DipComputed= "R V P" # [DIP] [default R P V; extra P2 Spin Orb] +# | BSENGexx= 7382341 RL # [BSK] Exchange components +# | BSEprop= "abs dich trace esrt" # [BSE] abs/kerr/magn/dichr trace +# | % PL_weights +# | 1.000000 | 1.000000 | 1.000000 | # [PL] [cc] Weights of the carthesian components of the emitted radiation +# | % +# | % BSEQptR +# | 1 | 1 | # [BSK] Transferred momenta range +# | % +# | % BSEBands +# | 1 | 500 | # [BSK] Bands range +# | % +# | % BEnRange +# | 0.00000 | 20.00000 | eV # [BSS] Energy range +# | % +# | % BDmRange +# | 0.050000 | 0.050000 | eV # [BSS] Damping range +# | % +# | BEnSteps= 4000 # [BSS] Energy steps +# | % BLongDir +# | 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field +# | % diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.jdos_q1_IP b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.jdos_q1_IP new file mode 100644 index 00000000..3b7fabb0 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.jdos_q1_IP @@ -0,0 +1,4074 @@ +# __ __ ______ __ __ _______ ______ +# | \ / \ / \ | \ / \| \ / \ +# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\ +# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$ +# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$ +# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$ +# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$ +# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$ +# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$ +# +# Version 5.0.1 Revision 19005 Hash 7847da5f5 +# Branch is devel-dichroism +# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build +# http://www.yambo-code.org +# +# Joint density of states @ Q(1) q->0 direction: 0.00000000 +# [GEN] GF Energies : B3LYP(XC) +# [GEN] Wavefunctions : B3LYP(XC) +# [GEN] Green`s Function : Retarded +# [GEN] Gauge : Length +# [GEN] [r,Vnl] included : no +# +# E/ev[1] jdos-Im[2] jdos-Re[3] +# + 0.00000000 0.00000000 36.9817848 + 0.500125019E-2 0.959430472E-4 36.9818001 + 0.100025004E-1 0.191874438E-3 36.9818230 + 0.150037510E-1 0.287817267E-3 36.9818306 + 0.200050008E-1 0.383749721E-3 36.9818764 + 0.250062495E-1 0.479695271E-3 36.9819145 + 0.300075021E-1 0.575630111E-3 36.9819756 + 0.350087509E-1 0.671577116E-3 36.9820251 + 0.400100015E-1 0.767514517E-3 36.9820976 + 0.450112484E-1 0.863466645E-3 36.9821739 + 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19.8899708 39.6158600 -20.1166115 + 19.8949738 39.5909004 -19.8914986 + 19.8999729 39.5874748 -19.6808128 + 19.9049759 39.6008301 -19.4857330 + 19.9099751 39.6267204 -19.3066883 + 19.9149780 39.6617088 -19.1428089 + 19.9199791 39.7031670 -18.9932384 + 19.9249802 39.7488060 -18.8568363 + 19.9299812 39.7967377 -18.7325172 + 19.9349823 39.8452797 -18.6187172 + 19.9399834 39.8929520 -18.5138206 + 19.9449844 39.9388618 -18.4155636 + 19.9499874 39.9827003 -18.3217125 + 19.9549885 40.0252113 -18.2297688 + 19.9599895 40.0679703 -18.1377773 + 19.9649906 40.1133461 -18.0446072 + 19.9699917 40.1640739 -17.9501209 + 19.9749928 40.2229042 -17.8553219 + 19.9799938 40.2923737 -17.7622623 + 19.9849949 40.3741493 -17.6743317 + 19.9899960 40.4687042 -17.5956192 + 19.9949970 40.5747986 -17.5307693 + 20.0000000 40.6892929 -17.4838142 +# +# 12/16/2020 at 15:36 yambo @ wnode06 [start] +# 12/16/2020 at 16:23 [end] +# +# Timing [Min/Max/Average]: 47m-05s/47m-05s/47m-05s +# +# .-Input file TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in_TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts +# | optics # [R] Linear Response optical properties +# | dipoles # [R] Oscillator strenghts (or dipoles) +# | bse # [R][BSE] Bethe Salpeter Equation. +# | BoseTemp= 0.000000 eV # Bosonic Temperature +# | DIP_CPU= "4.4.1" # [PARALLEL] CPUs for each role +# | DIP_ROLEs= "v.c.k" # [PARALLEL] CPUs roles (k,c,v) +# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles +# | BS_CPU= "16.1" # [PARALLEL] CPUs for each role +# | BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t) +# | BS_nCPU_LinAlg_INV= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | BS_nCPU_LinAlg_DIAGO= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) +# | X_Threads=0 # [OPENMP/X] Number of threads for response functions +# | K_Threads= 1 # [OPENMP/BSK] Number of threads for response functions +# | NonPDirs= "XYZ" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...) +# | BSEmod= "retarded" # [BSE] resonant/retarded/coupling +# | BSKmod= "IP" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc +# | % DipBands +# | 1 | 500 | # [DIP] Bands range for dipoles +# | % +# | DipBandsALL # [DIP] Compute all bands range, not only valence and conduction +# | DipApproach= "R-space x" # [DIP] [G-space v/R-space x/Covariant/Shifted grids] +# | DipComputed= "R V P" # [DIP] [default R P V; extra P2 Spin Orb] +# | BSENGexx= 7382341 RL # [BSK] Exchange components +# | BSEprop= "abs dich trace esrt" # [BSE] abs/kerr/magn/dichr trace +# | % PL_weights +# | 1.000000 | 1.000000 | 1.000000 | # [PL] [cc] Weights of the carthesian components of the emitted radiation +# | % +# | % BSEQptR +# | 1 | 1 | # [BSK] Transferred momenta range +# | % +# | % BSEBands +# | 1 | 500 | # [BSK] Bands range +# | % +# | % BEnRange +# | 0.00000 | 20.00000 | eV # [BSS] Energy range +# | % +# | % BDmRange +# | 0.050000 | 0.050000 | eV # [BSS] Damping range +# | % +# | BEnSteps= 4000 # [BSS] Energy steps +# | % BLongDir +# | 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field +# | % diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/r-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts_optics_dipoles_bse b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/r-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts_optics_dipoles_bse new file mode 100644 index 00000000..7460d4fd --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/r-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts_optics_dipoles_bse @@ -0,0 +1,359 @@ + __ __ ______ __ __ _______ ______ + | \ / \ / \ | \ / \| \ / \ + \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\ + \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$ + \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$ + \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$ + | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$ + | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$ + \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$ + + Version 5.0.1 Revision 19005 Hash 7847da5f5 + Branch is devel-dichroism + MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build + http://www.yambo-code.org + + 12/16/2020 at 15:36 yambo @ wnode06 + ================================================== + + Cores-Threads : 16(CPU)-1(threads) + MPI Cores : 16 + Threads per core : 1 + Threads total : 16 + Nodes Computing : 1 + Nodes IO : 1 + + Fragmented WFs : yes + CORE databases : . + Additional I/O : . + Communications : TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts + Input file : TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in_TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts + Report file : TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts/r-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts_optics_dipoles_bse + Verbose log/report : no + Log files : TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts/LOG + + Job string : TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts + + Precision : SINGLE + + [RD./SAVE//ns.db1]-------------------------------------------------------------- + Bands : 1000 + K-points : 1 + G-vectors : 7382341 [RL space] + Components : 922329 [wavefunctions] + Symmetries : 2 [spatial+T-rev] + Spinor components : 1 + Spin polarizations : 1 + Temperature : 0.000000 [ev] + Electrons : 132.0000 + WF G-vectors : 922329 + Max atoms/species : 20 + No. of atom species : 4 + Exact exchange fraction in XC : 0.200000 + Exact exchange screening in XC : -1.000000 + Magnetic symmetries : no + - S/N 006000 ---------------------------------------------- v.05.00.01 r.19005 - + + [02] CORE Variables Setup + ========================= + + + [02.01] Unit cells + ================== + + Cell kind : CUB + Atoms in the cell : O N C H + number of O atoms : 3 + number of N atoms : 3 + number of C atoms : 20 + number of H atoms : 19 + Alat factors : 40.00000 40.00000 40.00000 [a.u.] + + Direct lattice volume : 64000.0 [a.u.] + Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ] + A[ 1 ]: 1.000000 0.000000 0.000000 [iru] + A[ 2 ]: 0.000000 1.000000 0.000000 [iru] + A[ 3 ]: 0.000000 0.000000 1.000000 [iru] + + Recip. lattice volume : 0.003876 [a.u.] + Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ] + B[ 1 ]: 1.000000 0.000000 0.000000 [iku] + B[ 2 ]: 0.000000 1.000000 0.000000 [iku] + B[ 3 ]: 0.000000 0.000000 1.000000 [iku] + + [02.02] Symmetries + ================== + + Inversion symmetry : yes + Spatial inversion : no + Inversion index : 2 + K-space Time-reversal : yes + Magnetic symmetries : no + Time-reversal derived K-space symmetries: 2 2 + Group table correct : yes + Symmetries units : [cc] + + [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 + [S*2]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 + + [02.03] Reciprocal space + ======================== + + nG shells : 12162 + nG charge : 7382341 + nG WFs : 922329 + nC WFs : 922329 + G-vecs. in first 80 shells: [ Number ] + 1 7 19 27 33 57 81 93 123 + 147 171 179 203 251 257 305 341 365 + 389 437 461 485 515 587 619 691 739 + 751 799 847 895 925 949 1021 1045 1141 + 1189 1213 1237 1309 1357 1365 1419 1503 1551 + 1575 1647 1743 1791 1839 1863 1935 2007 2103 + 2109 2205 2301 2325 2373 2469 2517 2553 2601 + 2721 2777 2801 2897 2945 2969 3071 3119 3191 + 3239 3287 3407 3431 3575 3695 3743 3791 + ... + Shell energy in first 80 shells: [ mHa ] + 0.0000 12.3370 24.6740 37.0110 49.3480 61.6850 74.0220 98.6961 111.0331 + 123.3701 135.7071 148.0441 160.3811 172.7181 197.3921 209.7291 222.0661 234.4031 + 246.7401 259.0771 271.4141 296.0882 308.4252 320.7621 333.0992 357.7732 370.1102 + 394.7842 407.1212 419.4583 431.7952 444.1322 456.4692 468.8062 493.4803 505.8172 + 518.1542 530.4912 542.8282 555.1653 567.5023 592.1764 604.5132 616.8503 629.1873 + 641.5243 653.8612 666.1983 690.8723 703.2094 715.5462 727.8834 752.5574 764.8942 + 789.5684 801.9053 814.2424 826.5793 838.9165 851.2535 863.5905 888.2644 900.6014 + 912.938 925.275 937.612 949.950 962.286 986.961 999.297 1011.63 1023.97 + 1036.31 1048.65 1060.98 1085.66 1097.99 1110.33 1122.67 1147.34 + ... + + [02.04] K-grid lattice + ====================== + + Compatible Grid is : 0D + K lattice UC volume : 0.003876 [a.u.] + + [02.05] Non periodic geometry + ============================= + + Non-periodic chartesian directions : XYZ + Optical renormalization : 64000.0 [au] + Polarizability dimension : volume + + + [02.06] Energies & Occupations + ============================== + + [X] === General === + [X] Electronic Temperature : 0.000000 0.000000 [eV K] + [X] Bosonic Temperature : 0.000000 0.000000 [eV K] + [X] Finite Temperature mode : no + [X] El. density : 0.13918E+23 [cm-3] + [X] Fermi Level : -5.272524 [eV] + + [X] === Gaps and Widths === + [X] Conduction Band Min : 4.835078 [eV] + [X] Valence Band Max : 0.000000 [eV] + [X] Filled Bands : 66 + [X] Empty Bands : 67 1000 + [X] Direct Gap : 4.835078 [eV] + [X] Direct Gap localized at k-point : 1 + + + + Timing [Min/Max/Average]: 05s/05s/05s + + [03] Transferred momenta grid + ============================= + + [RD./SAVE//ndb.kindx]----------------------------------------------------------- + Fragmentation : no + Polarization last K : 1 + QP states : 1 1 + X grid is uniform : yes + BS scattering : no + COLL scattering : no + - S/N 006000 ---------------------------------------------- v.05.00.01 r.19005 - + + IBZ Q-points : 1 + BZ Q-points : 1 + + K/Q-points units: + rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units + + Q [1] : weight : 1.000000 + : point-rlu : 0.000000 0.000000 0.000000 [rlu] + + [04] Dipoles + ============ + + + [WARNING] DIPOLES database not correct or missing + [FFT-Oscillators/R space/Real Space] Mesh size: 122 122 122 + + [WF-Oscillators/R space/Real Space loader] Normalization (few states) min/max : 0.20755E-10 0.99992 + + [WR./TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts//ndb.dipoles]------------- + Brillouin Zone Q/K grids (IBZ/BZ) : 1 1 1 1 + RL vectors : 922329 [WF] + Fragmentation : yes + Electronic Temperature : 0.000000 [K] + Bosonic Temperature : 0.000000 [K] + DIP band range : 1 500 + DIP band range limits : 500 1 + DIP e/h energy range : -1.000000 -1.000000 ev + RL vectors in the sum : 922329 + [r,Vnl] included : no + Bands ordered : no + Direct v evaluation : no + Approach used : R-space x + Dipoles computed : R V P + Wavefunctions : B3LYP(XC) + - S/N 006000 ---------------------------------------------- v.05.00.01 r.19005 - + + [WARNING] Missing non-local pseudopotential contribution + + [WARNING] BSE calculation with minimal memory utilization + + Timing [Min/Max/Average]: 46m-57s/46m-57s/46m-57s + + [05] Bethe Salpeter Equation @q1 + ================================ + + + [05.01] Transition Groups build-up @q1 + ====================================== + + [BSK] Transition groups (total): 16 + + [05.02] Independent Particles properties @q1 + ============================================ + + Optical renormalization [au]: 64000.0 + Polarizability dimension : volume + + [RD./TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts//ndb.dipoles]------------- + Brillouin Zone Q/K grids (IBZ/BZ) : 1 1 1 1 + RL vectors : 922329 [WF] + Fragmentation : yes + Electronic Temperature : 0.000000 [K] + Bosonic Temperature : 0.000000 [K] + DIP band range : 1 500 + DIP band range limits : 500 1 + DIP e/h energy range : -1.000000 -1.000000 ev + RL vectors in the sum : 922329 + [r,Vnl] included : no + Bands ordered : no + Direct v evaluation : no + Approach used : R-space x + Dipoles computed : R V P + Wavefunctions : B3LYP(XC) + - S/N 006000 ---------------------------------------------- v.05.00.01 r.19005 - + + [06] Timing Overview + ==================== + + Clock: global (MAX - min (if any spread is present) clocks) + IO_and_Messaging_switch : 0.0000s P5 ( 6 calls, 0.004 msec avg) [MAX] 0.0000s P14 ( 6 calls, 0.002 msec avg) [min] + io_ATMPROJ_pwscf : 0.0003s P10 [MAX] 0.0001s P13 [min] + io_KB_abinit : 0.0005s P15 [MAX] 0.0001s P11 [min] + PP_uspp_init : 0.0008s P12 ( 2 calls, 0.388 msec avg) [MAX] 0.0003s P3 ( 2 calls, 0.174 msec avg) [min] + io_BS : 0.0014s P2 [MAX] 0.0004s P7 [min] + io_COL_CUT : 0.0021s P11 [MAX] 0.0004s P9 [min] + io_HF : 0.0044s P16 [MAX] 0.0009s P9 [min] + io_Double_Grid : 0.0199s P15 [MAX] 0.0017s P3 [min] + io_X : 0.0052s P4 ( 4 calls, 1.303 msec avg) [MAX] 0.0020s P13 ( 4 calls, 0.496 msec avg) [min] + io_KB_pwscf : 0.0122s P12 [MAX] 0.0056s P13 [min] + io_fragment : 0.7125s P16 ( 2 calls, 356.274 msec avg) [MAX] 0.0068s P6 ( 2 calls, 3.394 msec avg) [min] + io_QINDX : 0.0269s P2 ( 2 calls, 13.463 msec avg) [MAX] 0.0207s P16 ( 2 calls, 10.342 msec avg) [min] + io_DIPOLES : 0.2043s P1 (10 calls, 20.428 msec avg) [MAX] 0.1113s P12 ( 9 calls, 12.361 msec avg) [min] + io_GROT : 0.2872s P5 ( 2 calls, 143.581 msec avg) [MAX] 0.2139s P14 ( 2 calls, 106.952 msec avg) [min] + FFT_setup : 0.4697s P5 ( 2 calls, 234.833 msec avg) [MAX] 0.4461s P14 ( 2 calls, 223.026 msec avg) [min] + T_space IP : 0.7484s P1 [MAX] 0.4580s P6 [min] + io_WF : 6.8325s P11 ( 7 calls, 0.976 sec avg) [MAX] 1.4331s P6 ( 7 calls, 0.205 sec avg) [min] + DIPOLE_transverse : 442.0924s P5 [MAX] 2.5040s P3 [min] + WF_load_FFT : 144.9476s P3 ( 2 calls, 72.474 sec avg) [MAX] 62.7301s P6 ( 2 calls, 31.365 sec avg) [min] + Dipoles : 46m-57s P13 + + [07] Memory Overview + ==================== + + Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O' + Memory treshold are: 720.5690 [Mb] (basic treshold) 7.205690 [Gb] (SAVEs treshold) + + + Max memory used : 3.006445 [Gb] + + [08] Game Over & Game summary + ============================= + + 12/16/2020 at 15:36 yambo @ wnode06 [start] + 12/16/2020 at 16:23 [end] + + Timing [Min/Max/Average]: 47m-05s/47m-05s/47m-05s + [Time-Profile]: 47m-05s + + .-ACKNOWLEDGMENT + | + | The users of YAMBO have little formal obligations with respect to + | the YAMBO group (those specified in the GNU General Public + | License, http://www.gnu.org/copyleft/gpl.txt). However, it is + | common practice in the scientific literature, to acknowledge the + | efforts of people that have made the research possible. In this + | spirit, please find below the reference we kindly ask you to use + | in order to acknowledge YAMBO + | + | Many-body perturbation theory calculations using the yambo code + | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, + | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito, + | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini. + | J. Phys.: Condens. Matter 31, 325902 (2019). + | + | Yambo: An ab initio tool for excited state calculations + | A. Marini, C. Hogan, M. Grüning, D. Varsano + | Computer Physics Communications 180, 1392 (2009). + | + + .-Input file TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in_TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts + | optics # [R] Linear Response optical properties + | dipoles # [R] Oscillator strenghts (or dipoles) + | bse # [R][BSE] Bethe Salpeter Equation. + | BoseTemp= 0.000000 eV # Bosonic Temperature + | DIP_CPU= "4.4.1" # [PARALLEL] CPUs for each role + | DIP_ROLEs= "v.c.k" # [PARALLEL] CPUs roles (k,c,v) + | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles + | BS_CPU= "16.1" # [PARALLEL] CPUs for each role + | BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t) + | BS_nCPU_LinAlg_INV= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) + | BS_nCPU_LinAlg_DIAGO= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) + | X_Threads=0 # [OPENMP/X] Number of threads for response functions + | K_Threads= 1 # [OPENMP/BSK] Number of threads for response functions + | NonPDirs= "XYZ" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...) + | BSEmod= "retarded" # [BSE] resonant/retarded/coupling + | BSKmod= "IP" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc + | % DipBands + | 1 | 500 | # [DIP] Bands range for dipoles + | % + | DipBandsALL # [DIP] Compute all bands range, not only valence and conduction + | DipApproach= "R-space x" # [DIP] [G-space v/R-space x/Covariant/Shifted grids] + | DipComputed= "R V P" # [DIP] [default R P V; extra P2 Spin Orb] + | BSENGexx= 7382341 RL # [BSK] Exchange components + | BSEprop= "abs dich trace esrt" # [BSE] abs/kerr/magn/dichr trace + | % PL_weights + | 1.000000 | 1.000000 | 1.000000 | # [PL] [cc] Weights of the carthesian components of the emitted radiation + | % + | % BSEQptR + | 1 | 1 | # [BSK] Transferred momenta range + | % + | % BSEBands + | 1 | 500 | # [BSK] Bands range + | % + | % BEnRange + | 0.00000 | 20.00000 | eV # [BSS] Energy range + | % + | % BDmRange + | 0.050000 | 0.050000 | eV # [BSS] Damping range + | % + | BEnSteps= 4000 # [BSS] Energy steps + | % BLongDir + | 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field + | % diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/r_setup b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/r_setup new file mode 100644 index 00000000..81dc5176 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/r_setup @@ -0,0 +1,290 @@ + + __ __ ________ ___ __ __ _______ ______ + /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\ + \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \ + \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \ + \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \ + \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \ + \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/ + + + Version 5.0.1 Revision 19005 Hash 7847da5f5 + Branch is devel-dichroism + MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build + http://www.yambo-code.org + + 12/16/2020 at 15:00 yambo @ frontend + ================================================== + + Cores-Threads : 1(CPU)-10(threads) + MPI Cores : 1 + Threads per core : 10 + Threads total : 10 + Nodes Computing : 1 + Nodes IO : 1 + + Fragmented WFs : yes + CORE databases : . + Additional I/O : . + Communications : . + Input file : (none) + Report file : ./r_setup + Verbose log/report : no + + Precision : SINGLE + + [RD./SAVE//ns.db1]-------------------------------------------------------------- + Bands : 1000 + K-points : 1 + G-vectors : 7382341 [RL space] + Components : 922329 [wavefunctions] + Symmetries : 2 [spatial+T-rev] + Spinor components : 1 + Spin polarizations : 1 + Temperature : 0.000000 [ev] + Electrons : 132.0000 + WF G-vectors : 922329 + Max atoms/species : 20 + No. of atom species : 4 + Exact exchange fraction in XC : 0.200000 + Exact exchange screening in XC : -1.000000 + Magnetic symmetries : no + - S/N 006000 ---------------------------------------------- v.05.00.01 r.19005 - + + [02] CORE Variables Setup + ========================= + + + [02.01] Unit cells + ================== + + Cell kind : CUB + Atoms in the cell : O N C H + number of O atoms : 3 + number of N atoms : 3 + number of C atoms : 20 + number of H atoms : 19 + Alat factors : 40.00000 40.00000 40.00000 [a.u.] + + Direct lattice volume : 64000.0 [a.u.] + Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ] + A[ 1 ]: 1.000000 0.000000 0.000000 [iru] + 40.00000 0.00000 0.00000 [cc] + A[ 2 ]: 0.000000 1.000000 0.000000 [iru] + 0.00000 40.00000 0.00000 [cc] + A[ 3 ]: 0.000000 0.000000 1.000000 [iru] + 0.00000 0.00000 40.00000 [cc] + + Recip. lattice volume : 0.003876 [a.u.] + Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ] + B[ 1 ]: 1.000000 0.000000 0.000000 [iku] + 0.157080 0.000000 0.000000 [cc] + B[ 2 ]: 0.000000 1.000000 0.000000 [iku] + 0.000000 0.157080 0.000000 [cc] + B[ 3 ]: 0.000000 0.000000 1.000000 [iku] + 0.000000 0.000000 0.157080 [cc] + + [02.02] Symmetries + ================== + + Inversion symmetry : yes + Spatial inversion : no + Inversion index : 2 + K-space Time-reversal : yes + Magnetic symmetries : no + Time-reversal derived K-space symmetries: 2 2 + Group table correct : yes + Symmetries units : [cc] + + [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 + [S*2]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 + + [02.03] Reciprocal space + ======================== + + nG shells : 12162 + nG charge : 7382341 + nG WFs : 922329 + nC WFs : 922329 + G-vecs. in first 80 shells: [ Number ] + 1 7 19 27 33 57 81 93 123 + 147 171 179 203 251 257 305 341 365 + 389 437 461 485 515 587 619 691 739 + 751 799 847 895 925 949 1021 1045 1141 + 1189 1213 1237 1309 1357 1365 1419 1503 1551 + 1575 1647 1743 1791 1839 1863 1935 2007 2103 + 2109 2205 2301 2325 2373 2469 2517 2553 2601 + 2721 2777 2801 2897 2945 2969 3071 3119 3191 + 3239 3287 3407 3431 3575 3695 3743 3791 + ... + Shell energy in first 80 shells: [ mHa ] + 0.0000 12.3370 24.6740 37.0110 49.3480 61.6850 74.0220 98.6961 111.0331 + 123.3701 135.7071 148.0441 160.3811 172.7181 197.3921 209.7291 222.0661 234.4031 + 246.7401 259.0771 271.4141 296.0882 308.4252 320.7621 333.0992 357.7732 370.1102 + 394.7842 407.1212 419.4583 431.7952 444.1322 456.4692 468.8062 493.4803 505.8172 + 518.1542 530.4912 542.8282 555.1653 567.5023 592.1764 604.5132 616.8503 629.1873 + 641.5243 653.8612 666.1983 690.8723 703.2094 715.5462 727.8834 752.5574 764.8942 + 789.5684 801.9053 814.2424 826.5793 838.9165 851.2535 863.5905 888.2644 900.6014 + 912.938 925.275 937.612 949.950 962.286 986.961 999.297 1011.63 1023.97 + 1036.31 1048.65 1060.98 1085.66 1097.99 1110.33 1122.67 1147.34 + ... + + [02.04] K-grid lattice + ====================== + + Compatible Grid is : 0D + K lattice UC volume : 0.003876 [a.u.] + + IBZ K-points : 1 + BZ K-points : 1 + + K/Q-points units: + rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units + + K [1] : weight : 1.000000 + : wf components: 922329 + : point-rlu : 0.000000 0.000000 0.000000 [rlu] + + [02.05] Energies & Occupations + ============================== + + [X] === General === + [X] Electronic Temperature : 0.000000 0.000000 [eV K] + [X] Bosonic Temperature : 0.000000 0.000000 [eV K] + [X] Finite Temperature mode : no + [X] El. density : 0.13918E+23 [cm-3] + [X] Fermi Level : -5.272524 [eV] + + [X] === Gaps and Widths === + [X] Conduction Band Min : 4.835078 [eV] + [X] Valence Band Max : 0.000000 [eV] + [X] Filled Bands : 66 + [X] Empty Bands : 67 1000 + [X] Direct Gap : 4.835078 [eV] + [X] Direct Gap localized at k-point : 1 + + + E @ K [1]: [eV] + -23.68431 -23.11445 -22.82708 -20.98738 -20.45419 -19.72959 -18.05484 -17.30075 + -16.49614 -16.21415 -15.28820 -15.12208 -14.67667 -14.41563 -13.96951 -13.02210 + -12.81690 -11.73357 -11.61670 -11.31463 -10.73740 -10.54173 -9.88890 -9.59059 + -9.448642 -9.145203 -9.080732 -8.661717 -8.130817 -7.885631 -7.828117 -7.532297 + -7.272783 -7.099856 -6.719009 -6.541043 -6.443325 -6.292061 -6.279545 -6.081450 + -5.933174 -5.878252 -5.803639 -5.680340 -5.534399 -5.455880 -5.353020 -5.096008 + -4.788884 -4.586246 -4.569494 -4.046527 -4.040794 -3.967234 -3.757074 -3.581262 + -3.487846 -2.095509 -1.968420 -1.867977 -1.652960 -1.597125 -1.465734 -0.874979 + -0.518432 0.000000 4.835078 5.009494 5.026747 5.098830 5.254868 5.332448 + 5.559709 5.625588 5.731086 5.742887 5.817038 5.865073 5.881247 5.953517 + 5.978476 6.012648 6.040749 6.049453 6.124693 6.136608 6.162588 6.173332 + 6.183052 6.195486 6.211625 6.341649 6.379317 6.405633 6.412587 6.430816 + 6.448514 6.480917 6.487402 6.545310 6.587372 6.630615 6.652707 6.709278 + 6.749069 6.786054 6.826280 6.877342 6.906313 6.935194 6.947765 6.975307 + 6.992170 7.017620 7.037784 7.046796 7.064752 7.088399 7.113505 7.144011 + 7.149580 7.166416 7.178298 7.197564 7.201440 7.207772 7.219655 7.225969 + 7.235945 7.243197 7.291663 7.335545 7.349060 7.358282 7.368364 7.396428 + occ @ K [1] + 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 + 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 + 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 + 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 + 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 + 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 + 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 + 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 + 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Timing [Min/Max/Average]: 27s/27s/27s + + [03] Transferred momenta grid + ============================= + + + IBZ Q-points : 1 + BZ Q-points : 1 + + K/Q-points units: + rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units + + Q [1] : weight : 1.000000 + : point-rlu : 0.000000 0.000000 0.000000 [rlu] + + Indices for polarization function + Indices: Self-Energy + + [WR./SAVE//ndb.kindx]----------------------------------------------------------- + Fragmentation : no + Polarization last K : 1 + QP states : 1 1 + X grid is uniform : yes + BS scattering : no + COLL scattering : no + - S/N 006000 ---------------------------------------------- v.05.00.01 r.19005 - + + [04] Timing Overview + ==================== + + Clock: global + io_ATMPROJ_pwscf : 0.0001s CPU + io_KB_abinit : 0.0002s CPU + io_Double_Grid : 0.0006s CPU + io_DIPOLES : 0.0006s CPU + io_COL_CUT : 0.0006s CPU + io_BS : 0.0007s CPU + io_HF : 0.0012s CPU + io_WF : 0.0051s CPU + io_KB_pwscf : 0.0062s CPU + io_QINDX : 0.0187s CPU (3 calls, 6.248 msec avg) + bz_samp_indexes : 0.0189s CPU + io_GROT : 0.1275s CPU (3 calls, 42.494 msec avg) + + [05] Memory Overview + ==================== + + Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O' + Memory treshold are: 720.5690 [Mb] (basic treshold) 7.205690 [Gb] (SAVEs treshold) + + + Max memory used : 234.5570 [Mb] + + [06] Game Over & Game summary + ============================= + + 12/16/2020 at 15:00 yambo @ frontend [start] + 12/16/2020 at 15:00 [end] + + Timing [Min/Max/Average]: 28s/28s/28s + [Time-Profile]: 28s + + .-ACKNOWLEDGMENT + | + | The users of YAMBO have little formal obligations with respect to + | the YAMBO group (those specified in the GNU General Public + | License, http://www.gnu.org/copyleft/gpl.txt). However, it is + | common practice in the scientific literature, to acknowledge the + | efforts of people that have made the research possible. In this + | spirit, please find below the reference we kindly ask you to use + | in order to acknowledge YAMBO + | + | Many-body perturbation theory calculations using the yambo code + | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, + | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito, + | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini. + | J. Phys.: Condens. Matter 31, 325902 (2019). + | + | Yambo: An ab initio tool for excited state calculations + | A. Marini, C. Hogan, M. Grüning, D. Varsano + | Computer Physics Communications 180, 1392 (2009). + | + + .-Input file (none) + | BoseTemp= 0.000000 eV # Bosonic Temperature + | %QptCoord # [KPT] [iku] Q-points coordinates (compatibility) + | % diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in new file mode 100644 index 00000000..8239e110 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/yambo_absdic_y23nov_500b_newdip_br0.05_4000pts.in @@ -0,0 +1,74 @@ +# +# : ::: ::: :::: :::: ::::::::: :::::::: +# :+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+ +# +:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+ +# +#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+ +# +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +# #+# #+# #+# #+# #+# #+# #+# #+# #+# +# ### ### ### ### ### ######### ######## +# +# +# Version 5.0.1 Revision 19005 Hash 7847da5f5 +# Branch is devel-dichroism +# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build +# http://www.yambo-code.org +# +optics # [R] Linear Response optical properties +bse # [R][BSE] Bethe Salpeter Equation. +dipoles # [R] Oscillator strenghts (or dipoles) +DIP_Threads=0 # [OPENMP/X] Number of threads for dipoles +X_Threads=0 # [OPENMP/X] Number of threads for response functions +K_Threads=0 # [OPENMP/BSK] Number of threads for response functions +NonPDirs= "XYZ" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...) +% MolPos + 0.000000 | 0.000000 | 0.000000 | # [X/BSS] Molecule coord in supercell, 0.5 is the middle +% +BSEmod= "retarded" # [BSE] resonant/retarded/coupling +BSKmod= "IP" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc +CUTGeo= "ws x" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY.. +CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified +Lkind= "Lbar" # [BSE] Lbar (default) / full +% DipBands + 1 | 500 | # [DIP] Bands range for dipoles +% +DipBandsALL # [DIP] Compute all bands range, not only valence and conduction +DipApproach= "R-space x" # [DIP] [G-space v/R-space x/Covariant/Shifted grids] +DipComputed= "R P V" # [DIP] [default R P V; extra P2 Spin Orb] +#DipPDirect # [DIP] Directly compute also when using other approaches for dipoles +ShiftedPaths= "" # [DIP] Shifted grids paths (separated by a space) +DbGdQsize= 1.000000 # [X,DbGd][o/o] Percentual of the total DbGd transitions to be used +Gauge= "length" # [BSE/X] Gauge (length|velocity) +BSENGexx= 7382341 RL # [BSK] Exchange components +#ALLGexx # [BSS] Force the use use all RL vectors for the exchange part +#NoCondSumRule # [BSE/X] Do not impose the conductivity sum rule in velocity gauge +#MetDamp # [BSE] Define \w+=sqrt(\w*(\w+i\eta)) +BSEprop= "abs dich trace esrt" # [BSE] abs/kerr/magn/dichr trace +% PL_weights + 1.000000 | 1.000000 | 1.000000 | # [PL] [cc] Weights of the carthesian components of the emitted radiation +% +DrudeWBS= ( 0.000000 , 0.000000 ) eV # [BSE] Drude plasmon +#Reflectivity # [BSS] Compute reflectivity at normal incidence +% BSEQptR + 1 | 1 | # [BSK] Transferred momenta range +% +% BSEBands + 1 | 500 | # [BSK] Bands range +% +BSKCut= 0.000000 # [BSK] Cutoff on the BSE Kernel, 0=full 1=none +% BSEEhEny +-1.000000 |-1.000000 | eV # [BSK] Electron-hole energy range +% +% BSehWind + 100.0000 | 100.0000 | # [BSK] [o/o] E/h coupling pairs energy window +% +% BEnRange + 0.00000 | 20.00000 | eV # [BSS] Energy range +% +% BDmRange + 0.050000 | 0.050000 | eV # [BSS] Damping range +% +BDmERef= 0.000000 eV # [BSS] Damping energy reference +BEnSteps= 4000 # [BSS] Energy steps +% BLongDir + 1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field +% diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/parser.py b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/parser.py new file mode 100644 index 00000000..3aeef0c6 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/parser.py @@ -0,0 +1,1020 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. +# See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +import os +import numpy as np +import logging +from datetime import datetime +from netCDF4 import Dataset # pylint: disable=no-name-in-module +from ase.data import chemical_symbols + +from nomad.parsing.file_parser import TextParser, Quantity, FileParser, DataTextParser #add DataTextParser +from nomad.units import ureg +from runschema.run import Run, Program, TimeRun +from runschema.system import System, Atoms +from runschema.method import Method +from runschema.calculation import Calculation, Energy, EnergyEntry, BandEnergies, Spectra #add Spectra +from .metainfo.yambo import ( + x_yambo_dipoles, + x_yambo_dynamic_dielectric_matrix_fragment, + x_yambo_io, + x_yambo_dynamic_dielectric_matrix, + x_yambo_local_xc_nonlocal_fock, + x_yambo_dyson, + x_yambo_local_xc_nonlocal_fock_bandenergies, + x_yambo_bare_xc, + x_yambo_bare_xc_bandenergies, + x_yambo_module, + x_yambo_transferred_momenta, +) + + +class MainfileParser(TextParser): + def __init__(self): + super().__init__() + + + + + def init_quantities(self): + re_f = r'[-+]*\d*\.\d+[Ee]*[-+]*\d*' + + io_quantities = [ + + Quantity( + 'key_value', + r'([A-Z\d].+?)(?:\(.+\)|\[.+\]| |)(:.+?)(?:\[|\n)', + str_operation=lambda x: [v.strip() for v in x.split(':')], + repeats=True, + ), + Quantity('file', r'\[(?:RD|WR)(.+?)\]', dtype=str), + Quantity('sn', r'- S/N *(\d+)', dtype=str), + ] + + energies_quantities = [ + Quantity( + 'fermi', rf'Fermi Level.+?: +({re_f})', dtype=np.float64, unit=ureg.eV + ), + Quantity( + 'conduction', + rf'Conduction Band Min +: +({re_f})', + dtpye=np.float64, + unit=ureg.eV, + ), + Quantity( + 'valence', + rf'Valence Band Max +: +({re_f})', + dtpye=np.float64, + unit=ureg.eV, + ), + Quantity( + 'valence_conduction', + rf'VBM / CBm +\[ev\]: +({re_f}) +({re_f})', + dtpye=np.dtype(np.float64), + unit=ureg.eV, + ), + Quantity( + 'x_yambo_filled_bands', + r'Filled Bands +: +(\d+)', + dtype=np.int32, + str_operation=lambda x: [1, int(x)], + ), + Quantity( + 'x_yambo_empty_bands', + r'Empty Bands +: +([\d ]+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'x_yambo_electronic_temperature', + rf'Electronic Temp.+?: +{re_f} +({re_f})', + dtype=np.float64, + unit=ureg.kelvin, + ), + Quantity( + 'x_yambo_bosonic_temperature', + rf'Bosonic +Temp.+?: +{re_f} +({re_f})', + dtype=np.float64, + unit=ureg.kelvin, + ), + Quantity( + 'x_yambo_finite_temperature_mode', + r'Finite Temperature mode: +(\S+)', + str_operation=lambda x: x == 'yes', + ), + Quantity( + 'x_yambo_electronic_density', + rf'El\. density.+?: +(.+?)(?:\[|\n)', + str_operation=lambda x: x.strip().split()[-1], + dtype=np.float64, + ), + Quantity( + 'states_summary', + r'States summary +: Full +Metallic +Empty\s+(.+)', + str_operation=lambda x: [v.split('-') for v in x.strip().split()], + ), + Quantity( + 'x_yambo_indirect_gaps', + rf'Indirect Gaps.+?: +({re_f}) +({re_f})', + dtype=np.dtype(np.float64), + unit=ureg.eV, + ), + Quantity( + 'x_yambo_direct_gaps', + rf'Direct Gaps.+?: +({re_f}) +({re_f})', + dtype=np.dtype(np.float64), + unit=ureg.eV, + ), + Quantity( + 'x_yambo_indirect_gap', + rf'Indirect Gap.+?: +({re_f})', + dtype=np.float64, + unit=ureg.eV, + ), + Quantity( + 'x_yambo_direct_gap', + rf'Direct Gap.+?: +({re_f})', + dtype=np.float64, + unit=ureg.eV, + ), + Quantity( + 'x_yambo_direct_gap_kpoint', + r'Direct Gap localized at k-point.+?: +(\d+)', + dtype=np.int32, + ), + Quantity( + 'x_yambo_indirect_gap_kpoints', + r'Indirect Gap between k-points.+?: +(\d+) +(\d+)', + dtype=np.int32, + ), + ] + + + + qp_properties_quantity = Quantity( + 'qp_properties', + r'QP properties and I/O([\s\S]+? S/N \d+.+)', + sub_parser=TextParser( + quantities=[ + Quantity( + 'qp_energy', + r'(QP \[eV\] @ K[\s\S]+?)\n *\n', + repeats=True, + sub_parser=TextParser( + quantities=[ + Quantity( + 'band', + rf'B= *(\d+) Eo= *({re_f}) E= *({re_f}) E-Eo= *({re_f}) ' + rf'Re\(Z\)= *({re_f}) Im\(Z\)= *({re_f}) nlXC= *({re_f}) lXC= *({re_f}) So= *({re_f})', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'kpoint', + r'K *\[\d+\].+?\: *(.+)', + dtype=np.dtype(np.float64), + ), + ] + ), + ), + Quantity( + 'output', + r'(\[WR.+?\.QP\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ) + + module_quantities = [ + Quantity( + 'dipoles', + r'Dipoles *\n([\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'input', + r'(\[RD.+?\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'output', + r'(\[WR.+?\.dipoles\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ), + Quantity( + 'local_xc_nonlocal_fock', + r'Local Exchange-Correlation \+ Non-Local Fock([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + Quantity( + 'output', + r'(\[WR.+?\.HF_and_locXC\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'x_yambo_plane_waves_vxc', + r'\[VXC\] Plane waves : *(\d+)', + dtype=np.int32, + ), + Quantity( + 'x_yambo_plane_waves_exs', + r'\[EXS\] Plane waves : *(\d+)', + dtype=np.int32, + ), + Quantity( + 'x_yambo_mesh_size', + r'Mesh size: *(\d+) *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'energy_xc', + rf'E_xc *: *({re_f}) \[Ha\]', + dtype=np.float64, + unit='hartree', + ), + Quantity( + 'corrections', + r'Corrections @ K \[\d+\] *: *\[eV\]([\s\S]+?)\n *\n', + repeats=True, + sub_parser=TextParser( + quantities=[ + Quantity( + 'band', + rf'\<\d+\|nlXC\|\d+\> *= *({re_f}) *{re_f} \<\d+\|lXC\|\d+\> *= *({re_f}) *{re_f}', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'band_sp', + rf'\<\d+\((?:up|dn)\)\|nlXC\|\d+\((?:up|dn)\)\> *= *({re_f}) *{re_f} ' + rf'\<\d+\((?:up|dn)\)\|lXC\|\d+\((?:up|dn)\)\> *= *({re_f}) *{re_f}', + repeats=True, + dtype=np.dtype(np.float64), + ), + ] + ), + ), + Quantity( + 'hf_occupations', + r'Hartree-Fock occupations report([\s\S]+?)(?:\n *\[\d+|\Z)', + sub_parser=TextParser(quantities=energies_quantities), + ), + ] + ), + ), + # TODO add support for em1d + Quantity( + 'dynamic_dielectric_matrix', + r'Dynamic.+?Dielectric Matrix([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + Quantity( + 'output', + r'(\[WR.+?(?:pp|em1d|dip_iR_and_P)\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'x_yambo_mesh_size', + r'Mesh size: *(\d+) *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + ] + ), + ), + Quantity( + 'bare_xc', + r'Bare local and non-local Exchange-Correlation([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + Quantity( + 'output', + r'(\[WR.+?\.HF_and_locXC\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'xc_hf_dft', + r'XC HF and DFT \[eV\]([\s\S]+?)\n *\n', + repeats=True, + sub_parser=TextParser( + quantities=[ + Quantity( + 'band', + rf'\<\d+\|HF\|\d+\> *= *({re_f}) *{re_f} *\<\d+\|DFT\|\d+\> *= *({re_f}) *{re_f}', + repeats=True, + dtype=np.dtype(np.float64), + ) + ] + ), + ), + Quantity( + 'hf_occupations', + r'HF occupations report([\s\S]+?Direct Gaps.+)', + sub_parser=TextParser(quantities=energies_quantities), + ), + ] + ), + ), + Quantity( + 'dyson', + r'Dyson equation: Newton solver([\s\S]+?(?:\n *\[\d+\]|\Z))', + sub_parser=TextParser( + quantities=[ + qp_properties_quantity, + Quantity( + 'g0w0', + r'G0W0([\s\S]+?\n *\[\d+\.\d+\])', + sub_parser=TextParser( + quantities=[ + Quantity( + 'x_yambo_bands_range', + r'Bands range *: *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'x_yambo_g_damping', + rf'G damping.+?: *({re_f})', + dtype=np.float64, + ), + Quantity( + 'x_yambo_mesh_size', + r'Mesh size: *(\d+) *(\d+) *(\d+)', + dtype=np.dtype(np.int32), + ), + Quantity( + 'input', + r'(\[RD.+?\.pp\][\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ), + ] + ), + ), + ] + + self._quantities = [ + Quantity( + 'version', r'Version ([\d.]+ Revision \d+)', flatten=False, dtype=str + ), + Quantity('hash', r'Hash (\S+)', dtype=str), + Quantity('build', r'(\S+) Build', dtype=str), + Quantity( + 'date_start', + r' (\d\d/\d\d/\d\d\d\d) at (\d\d:\d\d) YAMBO @ .+', + flatten=False, + dtype=str, + ), + Quantity( + 'cpu_files_io', + r'((?:Cores |CPU structure)[\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'parameters', + r'([A-Z][\w/ ]+).*?(?: is | in |: ) *(\S+)', + repeats=True, + str_operation=lambda x: [ + v.strip() for v in x.rsplit(' ', 1) + ], + ), + Quantity( + 'input', + r'( \[RD.+[\s\S]+?- S/N \d+.+)', + repeats=False, + sub_parser=TextParser(quantities=io_quantities), + ), + ] + ), + ), + Quantity( + 'core_variables_setup', + r'(CORE Variables Setup[\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'energies_occupations', + r'Energies.+?& Occupations([\s\S]+?)(?:\[0|\Z)', + sub_parser=TextParser( + quantities=energies_quantities + + [ + Quantity( + 'eigenenergies', + rf'Energy unit is electronVolt \[eV\]([\s\S]+E *{re_f} *{re_f} *{re_f}.+)', + sub_parser=TextParser( + quantities=[ + Quantity( + 'energies', + rf'\n *E *({re_f} .+)', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'kpoints', + rf'({re_f} *{re_f} *{re_f}) \(rlu\)', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'kpoints_weights', + rf'weight +({re_f})', + repeats=True, + dtype=np.float64, + ), + ] + ), + ) + ] + ), + ) + ] + ), + ), + Quantity( + 'transferred_momenta', + r'Transferred momenta grid([\s\S]+?)\n *\[\d+\]', + sub_parser=TextParser( + quantities=[ + Quantity( + 'input', + r'( \[RD.+[\s\S]+?- S/N \d+.+)', + repeats=True, + sub_parser=TextParser(quantities=io_quantities), + ), + Quantity( + 'qpoints', + rf'Q \[\d+\] *: *({re_f}) *({re_f}) *({re_f}) *\(iku\) \* weight *({re_f})', + repeats=True, + dtype=np.dtype(np.float64), + ), + Quantity( + 'module', + r'((?:Dipoles *\n|Dynamic Dielectric|Dyson|Bare local|Local Exchange)[\s\S]+?\n *\[\d+\.\d+\])', + repeats=True, + sub_parser=TextParser(quantities=module_quantities), + ), + qp_properties_quantity, + ] + ), + ), + Quantity( + 'module', + r'((?:Dipoles *\n|Dynamic.+?Dielectric|Dyson|Bare local|Local Exchange)[\s\S]+?\n *\[\d+\])', + repeats=True, + sub_parser=TextParser(quantities=module_quantities), + ), + Quantity( + 'io', + r'(Version [\s\S]+?)(Unit cells [\s\S]+?)', + repeats=False, + sub_parser=TextParser(quantities=io_quantities), + ), +### + + Quantity( + 'sp_type', + r'(EELS|Polarizability|Absorption)', + repeats=False, + ), + + ] + +### + + +class NetCDFParser(FileParser): + def __init__(self): + super().__init__() + + def init_parameters(self): + self._keys = [] + + @property + def netcdf_file(self): + if self._file_handler is None: + try: + self._file_handler = Dataset(self.mainfile) + except Exception: + self.logger.warning('Error loading file.') + + return self._file_handler + + def parse(self, key=None): + self._results = dict() if self._results is None else self._results + if self.netcdf_file is None: + return + + self._keys = list(self.netcdf_file.variables.keys()) + for netcdf_variable in self._keys: + self._results[netcdf_variable] = self.netcdf_file.variables[ + netcdf_variable + ][:].data + + +class InputParser(TextParser): + def __init__(self): + super().__init__() + + def init_quantities(self): + def str_to_key_block(val_in): + val = val_in.strip().split('\n') + return val[0].strip(), [ + np.array(v.split('#')[0].split('|')[:-1], dtype=np.float64) + for v in val[1:] + ] + + self._quantities = [ + Quantity('key_value', r'\n *(\w+) *= *(.+) *#*', repeats=True), + Quantity( + 'key_block', + r'\n *\% *(\w+)([\s\S]+?)\%', + repeats=True, + str_operation=str_to_key_block, + ), + ] + + + +class YamboParser: + def __init__(self): + self.mainfile_parser = MainfileParser() + self.input_parser = InputParser() + self.netcdf_parser = NetCDFParser() + self.metainfo_map = { + 'cpu': 'cores', + 'threads': 'threads_per_core', + 'threads_tot': 'threads_total', + 'io_nodes': 'nodes_io', + } + self._module = None + + def init_parser(self): + self.mainfile_parser.mainfile = self.filepath + self._module = None + + def parse_method(self, source, target=None): + if source is None: + return + + if target is None: + method = Method() + self.archive.run[-1].method.append(method) + else: + method = target + + section = self._module() + section_def = method.m_def.all_sub_sections_by_section.get(self._module.m_def)[ + 0 + ] + method.m_add_sub_section(section_def, section) + + for input in source.get('input', []): + parameters = {key.strip(): val for key, val in input.get('key_value', [])} + x_yambo_input = x_yambo_io() + section.x_yambo_input.append(x_yambo_input) + x_yambo_input.x_yambo_file = input.file + x_yambo_input.x_yambo_sn = input.sn + x_yambo_input.x_yambo_parameters = parameters + + for output in source.get('output', []): + parameters = {key.strip(): val for key, val in output.get('key_value', [])} + x_yambo_output = x_yambo_io() + section.x_yambo_output.append(x_yambo_output) + x_yambo_output.x_yambo_file = output.file + x_yambo_output.x_yambo_sn = output.sn + x_yambo_output.x_yambo_parameters = parameters + + for key, val in source.items(): + if key.startswith('x_yambo'): + setattr(section, key, val) + + def parse_calculation(self, source, target=None): + if source is None: + return + + if target is None: + calc = Calculation() + self.archive.run[-1].calculation.append(calc) + else: + calc = target + valence_conduction = source.get( + 'valence_conduction', + [source.get('valence', 0.0), source.get('conduction', 0.0)], + ) + + + + calc.energy = Energy( + fermi=source.get('fermi', 0.0), + highest_occupied=valence_conduction[0], + lowest_unoccupied=valence_conduction[1], + ) + + states = source.states_summary + if states is not None: + calc.x_yambo_filled_bands = [int(s) for s in states[0]] + calc.x_yambo_empty_bands = [int(s) for s in states[-1]] + + if self.netcdf_parser.EIGENVALUES is not None: + eigenvalues = BandEnergies() + calc.eigenvalues.append(eigenvalues) + eigenvalues.kpoints = np.transpose(self.netcdf_parser.get('K-POINTS')) + eigenvalues.energies = self.netcdf_parser.EIGENVALUES * ureg.eV + + elif source.eigenenergies is not None: + eigenvalues = BandEnergies() + calc.eigenvalues.append(eigenvalues) + eigenvalues.kpoints = source.eigenenergies.kpoints + eigenvalues.kpoints_weights = source.eigenenergies.kpoints_weights + # TODO deal with spin polarized data + energies = source.eigenenergies.energies + eigenvalues.energies = ( + np.reshape( + energies, + ( + 1, + len(eigenvalues.kpoints), + np.size(energies) // len(eigenvalues.kpoints), + ), + ) + * ureg.eV + ) + + if ( + self.netcdf_parser.QP_E_Eo_Z is not None + or self.netcdf_parser.QP_E is not None + ): + gw_band_energies = BandEnergies() + calc.eigenvalues.append(gw_band_energies) + n_spin = self.netcdf_parser.QP_table.shape[1] // 2 + gw_band_energies.kpoints = self.netcdf_parser.QP_kpts.T + if self.netcdf_parser.QP_E_Eo_Z is not None: + qp_energy, bare_energy, z = self.netcdf_parser.QP_E_Eo_Z[0].T + else: + qp_energy = self.netcdf_parser.QP_E.T[0] + bare_energy = self.netcdf_parser.QP_Eo + z = self.netcdf_parser.QP_Z.T[0] + # TODO verify if indeed energies are only for one kpoint + shape = (n_spin, 1, len(qp_energy) // n_spin) + gw_band_energies.value_qp = np.reshape(qp_energy, shape) * ureg.hartree + gw_band_energies.value_ks = np.reshape(bare_energy, shape) * ureg.hartree + gw_band_energies.qp_linearization_prefactor = np.reshape(z, shape) + + elif source.qp_energy is not None: + gw_band_energies = BandEnergies() + calc.eigenvalues.append(gw_band_energies) + qp_energy = source.qp_energy + gw_band_energies.kpoints = [q.kpoint for q in qp_energy] + energies = np.transpose([q.band for q in qp_energy]) + qp_energy = energies[2].T + gw_band_energies.value_qp = ( + np.reshape(qp_energy, (1, *np.shape(qp_energy))) * ureg.eV + ) + gw_band_energies.value_ks = ( + np.reshape(energies[1].T, (1, *np.shape(qp_energy))) * ureg.eV + ) + gw_band_energies.qp_linearization_prefactor = np.reshape( + energies[4].T, (1, *np.shape(qp_energy)) + ) + + if self.netcdf_parser.Sx_Vxc is not None or self.netcdf_parser.Sx is not None: + n_spin = self.netcdf_parser.QP_table.shape[1] // 2 + if calc.eigenvalues: + gw_band_energies = calc.eigenvalues[-1] + else: + gw_band_energies = BandEnergies() + calc.eigenvalues.append(gw_band_energies) + if self.netcdf_parser.Sx_Vxc is not None: + if self.netcdf_parser.Sx_Vxc.shape[0] % 8 == 0: + qp = self.netcdf_parser.Sx_Vxc.reshape(-1, 8).T + sx, vxc = qp[4], qp[6] + else: + qp = self.netcdf_parser.Sx_Vxc.reshape(-1, 7).T + sx, vxc = qp[3], qp[5] + else: + sx = self.netcdf_parser.Sx.T[0] + vxc = self.netcdf_parser.Vxc.T[0] + shape = (n_spin, 1, len(sx) // n_spin) + gw_band_energies.value_exchange = np.reshape(sx, shape) + gw_band_energies.value_xc_potential = np.reshape(vxc, shape) + + for key, val in source.items(): + if key.startswith('x_yambo') and val is not None: + setattr(calc, key, val) + + ### + + original_input = self.mainfile_parser.cpu_files_io.input + + + def to_values(block): + values = [] + names = [] + for line in block.strip().splitlines(): + + if line.startswith('# E/ev[1]'): + names = [k.strip() for k in line.split() if k != '#'] + continue + if names and not line.startswith('#'): + values.append(line.split()) + values = np.array(values, dtype=np.float64) + return values + + + spectra_files = [ sp_file for sp_file in os.listdir(self.mainfile_parser.maindir) if sp_file.startswith('o')] + + for spectra_file in spectra_files: + self.mainfile_parser.mainfile = os.path.join(self.mainfile_parser.maindir,spectra_file) + if self.mainfile_parser.sp_type is not None: + + + spectra = Spectra() + + calc.spectra.append(spectra) + + if self.mainfile_parser.get('sp_type') == 'Absorption': + spectra.type = 'Dielectric function' + else: + spectra.type = self.mainfile_parser.get('sp_type') + with open(self.mainfile_parser.mainfile) as f: + spectra_file_content = f.read() + + output_spectra_values = to_values(spectra_file_content) + + spectra.n_energies = output_spectra_values.shape[0] + spectra.excitation_energies = output_spectra_values[:, 0] * ureg.eV + spectra.intensities = output_spectra_values[:, 1] + + self.mainfile_parser.mainfile = self.filepath + self.mainfile_parser.cpu_files_io.input = original_input + + ### + + return calc + + + def parse_input(self): + if self.mainfile_parser.cpu_files_io.input is None: + return + + run = self.archive.run[-1] + + # read structure data from netcdf input file + self.netcdf_parser.mainfile = os.path.join( + self.maindir, self.mainfile_parser.cpu_files_io.input.file + ) + if self.netcdf_parser.mainfile is not None: + system = System() + run.system.append(system) + positions = self.netcdf_parser.get('ATOM_POS', []) + # max_n_atoms = self.netcdf_parser.get('MAX_ATOMS', 0) + n_atoms = self.netcdf_parser.N_ATOMS + atom_numbers = np.hstack( + [ + [self.netcdf_parser.atomic_numbers[int(n)]] * int(n_atoms[int(n)]) + for n in range(len(n_atoms)) + ] + ) + + + # def process_and_select(positions, max_n_atoms, n_atoms): + # try: + # positions = np.array(positions) + # blocks = [] + # selected = [] + # positions = positions.reshape(-1, 3) + + # n_points = positions.shape[0] + # n_blocks = int( int(n_points) // int(max_n_atoms) ) + + # for i in range(n_blocks): + # start_idx = int(i) * int(max_n_atoms) + # end_idx = (int(i) + 1) * int(max_n_atoms) + # block = positions[start_idx:end_idx] + # blocks.append(block) + # for i, block in enumerate(blocks): + # n_to_select = int(n_atoms[int(i)]) + # selected_from_block = block[:n_to_select] + # for point in selected_from_block: + # selected.append(point) + + # positions=np.array(selected) + # return positions + + # except Exception as e: + # raise e + + # positions = process_and_select(positions, max_n_atoms, n_atoms) + + system.atoms = Atoms( + positions=np.reshape(positions, (np.size(positions) // 3, 3)) + * ureg.bohr, + # positions = positions * ureg.bohr, + labels=[chemical_symbols[int(n)] for n in atom_numbers], + ) +########################## + + if self.netcdf_parser.LATTICE_VECTORS is not None: + system.atoms.lattice_vectors = ( + self.netcdf_parser.LATTICE_VECTORS * ureg.bohr + ) + + + # reference calculation + energies_occupations = self.mainfile_parser.get('core_variables_setup', {}).get( + 'energies_occupations' + ) + self.parse_calculation(energies_occupations) + + # input parameters from mainfile + input = x_yambo_io() + run.x_yambo_input = input + input.x_yambo_file = self.mainfile_parser.cpu_files_io.input.file + input.x_yambo_sn = self.mainfile_parser.cpu_files_io.input.sn + parameters = { + key.strip(): val + for key, val in self.mainfile_parser.cpu_files_io.input.get('key_value', []) + } + input.x_yambo_parameters = parameters + + def parse_dynamic_dielectric_matrix(self, module): + source = module.dynamic_dielectric_matrix + if source is None: + return + + self._module = x_yambo_dynamic_dielectric_matrix + self.parse_method(source) + + for output in source.get('output', []): + path = os.path.join(self.maindir, os.path.dirname(output.get('file', ''))) + if not os.path.isdir(path): + continue + ddm = self.archive.run[-1].method[-1].x_yambo_dynamic_dielectric_matrix[-1] + for filename in os.listdir(path): + if 'pp_fragment_' not in filename: + continue + self.netcdf_parser.mainfile = os.path.join(path, filename) + if self.netcdf_parser.mainfile is None: + continue + fragment = x_yambo_dynamic_dielectric_matrix_fragment() + ddm.x_yambo_fragment.append(fragment) + self.netcdf_parser.parse() + for key in self.netcdf_parser._keys: + val = self.netcdf_parser.get(key) + if key.startswith('FREQ_PARS_sec_iq'): + fragment.x_yambo_FREQ_PARS_sec_iq = val + elif key.startswith('FREQ_sec_iq'): + fragment.x_yambo_FREQ_sec_iq = val + elif key.startswith('X_Q'): + fragment.x_yambo_X_Q = val + + def parse_local_xc_nonlocal_fock(self, module): + source = module.local_xc_nonlocal_fock + if source is None: + return + + self._module = x_yambo_local_xc_nonlocal_fock + self.parse_method(source) + calc = self.parse_calculation(source.hf_occupations) + if source.corrections is not None: + if calc is None: + calc = Calculation() + self.archive.run[-1].calculation.append(calc) + if len(calc.x_yambo_local_xc_nonlocal_fock_bandenergies) == 0: + band_energy = x_yambo_local_xc_nonlocal_fock_bandenergies() + calc.x_yambo_local_xc_nonlocal_fock_bandenergies.append(band_energy) + nspin = 2 if source.corrections[0].band_sp else 1 + band = np.array( + [c.band_sp if nspin == 2 else c.band for c in source.corrections] + ) + band_reshaped = np.zeros((len(band), nspin, len(band[0]) // nspin, 2)) + for n in range(nspin): + band_reshaped[:, n] = band[:, :] if nspin == 1 else band[:, n::2] + sx, vxc = band_reshaped.T + band_energy.x_yambo_sx = sx.transpose(1, 2, 0) * ureg.eV + band_energy.x_yambo_vxc = vxc.transpose(1, 2, 0) * ureg.eV + + if source.energy_xc is not None: + calg.energy = Energy(xc=EnergyEntry(value=source.energy_xc)) + + def parse_bare_xc(self, module): + source = module.bare_xc + if source is None: + return + + self._module = x_yambo_bare_xc + self.parse_method(source) + calc = self.parse_calculation(source.hf_occupations) + if source.xc_hf_dft is not None: + if calc is None: + calc = Calculation() + self.archive.run[-1].calculation.append(calc) + if len(calc.x_yambo_bare_xc_bandenergies) == 0: + band_energy = x_yambo_bare_xc_bandenergies() + calc.x_yambo_bare_xc_bandenergies.append(band_energy) + hf, dft = np.transpose([h.band for h in source.xc_hf_dft]) + hf, dft = hf.T, dft.T + band_energy.x_yambo_hf = np.reshape(hf, (1, *np.shape(hf))) * ureg.eV + band_energy.x_yambo_dft = np.reshape(dft, (1, *np.shape(dft))) * ureg.eV + + def parse_dipoles(self, module): + source = module.dipoles + if source is None: + return + self._module = x_yambo_dipoles + self.parse_method(source) + + def parse_dyson(self, module): + source = module.dyson + if source is None: + return + + self._module = x_yambo_dyson + + if source.g0w0 is not None: + self.parse_method(source.g0w0) + + if source.qp_properties is not None: + self.parse_method(source.qp_properties, self.archive.run[-1].method[-1]) + for output in source.qp_properties.get('output', []): + self.netcdf_parser.mainfile = os.path.join( + self.maindir, output.get('file', '') + ) + self.netcdf_parser.parse() + self.parse_calculation(source.qp_properties) + + + + def parse(self, filepath, archive, logger): + self.filepath = os.path.abspath(filepath) + self.archive = archive + self.maindir = os.path.dirname(self.filepath) + self.logger = logger if logger is not None else logging + + self.init_parser() + + run = Run() + self.archive.run.append(run) + run.program = Program( + name='YAMBO', + version=self.mainfile_parser.get('version', ''), + x_yambo_build=self.mainfile_parser.get('build', ''), + x_yambo_hash=self.mainfile_parser.get('hash', ''), + ) + date = datetime.strptime( + self.mainfile_parser.get('date_start', '01/01/1970 00:00'), '%d/%m/%Y %H:%M' + ) - datetime(1970, 1, 1) + run.time_run = TimeRun(date_start=date.total_seconds()) + + if self.mainfile_parser.cpu_files_io is not None: + self.parse_input() + for key, val in self.mainfile_parser.cpu_files_io.parameters: + key = key.strip().replace('/', '').replace(' ', '_').lower() + val = val == 'yes' if val in ['yes', 'no'] else val + setattr(run, 'x_yambo_%s' % key, val) + + def parse_module(module): + self.parse_dipoles(module) + self.parse_dynamic_dielectric_matrix(module) + self.parse_local_xc_nonlocal_fock(module) + self.parse_bare_xc(module) + self.parse_dyson(module) + + if self.mainfile_parser.transferred_momenta is not None: + self._module = x_yambo_transferred_momenta + self.parse_method(self.mainfile_parser.transferred_momenta) + self.parse_calculation( + self.mainfile_parser.transferred_momenta.qp_properties + ) + for module in self.mainfile_parser.transferred_momenta.get('module', []): + parse_module(module) + + for module in self.mainfile_parser.get('module', []): + parse_module(module) + + self.netcdf_parser.close() diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/results.py b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/results.py new file mode 100644 index 00000000..d4fae97d --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/results.py @@ -0,0 +1,4163 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# + +from logging import Logger +from typing import List, Optional, TYPE_CHECKING +import numpy as np +from elasticsearch_dsl import Text + +from ase.data import chemical_symbols + +from nomad import utils +from nomad.config import config +from nomad.datamodel.metainfo.common import ProvenanceTracker, PropertySection +from nomad.datamodel.metainfo.simulation.method import CoreHole as CoreHoleRun +from nomad.metainfo.elasticsearch_extension import ( + Elasticsearch, + material_type, + material_entry_type, + get_tokenizer, +) + +from nomad.metainfo import ( + MSection, + Section, + SubSection, + Quantity, + MEnum, + Package, + Datetime, + Reference, +) +from nomad.datamodel.metainfo.common import ProvenanceTracker, PropertySection +from nomad.datamodel.optimade import Species as OptimadeSpecies # noqa +from nomad.datamodel.metainfo.annotations import H5WebAnnotation + +try: + import runschema + + runschema.run_schema_entry_point.load() + import runschema.method + import runschema.calculation + import runschema.system + + import simulationworkflowschema + + simulationworkflowschema.simulationworkflow_schema_entry_point.load() + import simulationworkflowschema.equation_of_state + import simulationworkflowschema.geometry_optimization + import simulationworkflowschema.molecular_dynamics + import simulationworkflowschema.thermodynamics +except Exception as e: + runschema, simulationworkflowschema = None, None + +m_package = Package() + +unavailable = 'unavailable' +not_processed = 'not processed' +structure_classes = [ + 'bulk', + 'surface', + '2D', + '1D', + 'molecule / cluster', + 'atom', + unavailable, + not_processed, +] +bravais_lattices = [ + 'aP', + 'mP', + 'mS', + 'oP', + 'oS', + 'oF', + 'oI', + 'tP', + 'tI', + 'hP', + 'hR', + 'cP', + 'cF', + 'cI', +] +crystal_systems = [ + 'triclinic', + 'monoclinic', + 'orthorhombic', + 'tetragonal', + 'trigonal', + 'hexagonal', + 'cubic', +] +xc_treatments = { # Note: respect the ordering (Python3.7+), is used in DFTMethod.xc_functional_type() + 'lda': 'LDA', + 'gga': 'GGA', + 'mgg': 'meta-GGA', + 'hyb_mgg': 'hyper-GGA', + 'hyb': 'hybrid', +} +xc_treatments_extended = {**xc_treatments, 'hf_': 'HF'} +basis_set_types = [ + '(L)APW+lo', + 'gaussians', + 'numeric AOs', + 'plane waves', + 'psinc functions', + 'real-space grid', + unavailable, + not_processed, +] +core_electron_treatments = [ + 'full all electron', + 'all electron frozen core', + 'pseudopotential', + unavailable, +] + +structure_name_map = { + 'CaTiO3 Pnma Perovskite Structure': 'perovskite', + 'Hypothetical Tetrahedrally Bonded Carbon with 4–Member Rings': '4-member ring', + 'In (A6) Structure': 'fct', + '$\\alpha$–Pa (Aa) Structure': 'bct', + 'Hypothetical BCT5 Si Structure': 'bct5', + 'Wurtzite (ZnS, B4) Structure': 'wurtzite', + 'Hexagonal Close Packed (Mg, A3) Structure': 'hcp', + 'Half–Heusler (C1b) Structure': 'half-Heusler', + 'Zincblende (ZnS, B3) Structure': 'zincblende', + 'Cubic Perovskite (CaTiO3, E21) Structure': 'perovskite', + '$\\alpha$–Po (Ah) Structure': 'simple cubic', + 'Si46 Clathrate Structure': 'clathrate', + 'Cuprite (Cu2O, C3) Structure': 'cuprite', + 'Heusler (L21) Structure': 'Heusler', + 'Rock Salt (NaCl, B1) Structure': 'rock salt', + 'Face–Centered Cubic (Cu, A1) Structure': 'fcc', + 'Diamond (A4) Structure': 'diamond', + 'Body–Centered Cubic (W, A2) Structure': 'bcc', + 'Rutile (TiO2, C4) Structure': 'rutile', +} + + +def get_formula_hill(formula: str) -> str: + """ + Converts the given chemical formula into the Hill format. + + Args: + formula: Original formula. + + Returns: + Chemical formula in the Hill format. + """ + from nomad.atomutils import Formula + + return None if formula is None else Formula(formula).format('hill') + + +def get_formula_iupac(formula: str) -> str: + """ + Converts the given chemical formula into the IUPAC format. + + Args: + formula: Original formula. + + Returns: + Chemical formula in the IUPAC format. + """ + from nomad.atomutils import Formula + + return None if formula is None else Formula(formula).format('iupac') + + +def available_properties(root: MSection) -> List[str]: + """Returns a list of property names that are available in results.properties. + + Args: + root: The metainfo section containing the properties + + Returns: + List of property names that are present + """ + from nomad.utils import traverse_reversed + + available_property_names = { + 'electronic.band_structure_electronic.band_gap': 'electronic.band_structure_electronic.band_gap', + 'electronic.band_structure_electronic': 'band_structure_electronic', + 'electronic.dos_electronic': 'dos_electronic', + 'electronic.dos_electronic_new': 'dos_electronic_new', + 'electronic.greens_functions_electronic': 'greens_functions_electronic', + 'electronic.electric_field_gradient': 'electric_field_gradient', + 'magnetic.magnetic_shielding': 'magnetic_shielding', + 'magnetic.spin_spin_coupling': 'spin_spin_coupling', + 'magnetic.magnetic_susceptibility': 'magnetic_susceptibility', + 'vibrational.dos_phonon': 'dos_phonon', + 'vibrational.band_structure_phonon': 'band_structure_phonon', + 'vibrational.energy_free_helmholtz': 'energy_free_helmholtz', + 'vibrational.heat_capacity_constant_volume': 'heat_capacity_constant_volume', + 'thermodynamic.trajectory': 'trajectory', + 'structural.radial_distribution_function': 'radial_distribution_function', + 'dynamical.mean_squared_displacement': 'mean_squared_displacement', + 'structural.radius_of_gyration': 'radius_of_gyration', + 'geometry_optimization': 'geometry_optimization', + 'mechanical.bulk_modulus': 'bulk_modulus', + 'mechanical.shear_modulus': 'shear_modulus', + 'mechanical.energy_volume_curve': 'energy_volume_curve', + 'spectroscopic.spectra': 'spectra', + 'optoelectronic.solar_cell': 'solar_cell', + 'electronic.density_charge': 'density_charge', + } + available_properties: List[str] = [] + for path, shortcut in available_property_names.items(): + for _ in traverse_reversed(root, path.split('.')): + available_properties.append(shortcut) + break + return sorted(available_properties) + + +tokenizer_formula = get_tokenizer(r'[A-Z][a-z]?\d*') + +_band_gap_quantities = dict( + label=Quantity( + type=str, + description=""" + Label to identify the band gap data, e.g. the method employed. + """, + ) +) + + +if TYPE_CHECKING: + + class BandGapDeprecated(PropertySection): + pass + +else: + BandGapDeprecated = type( + 'BandGapDeprecated', + (runschema.calculation.BandGapDeprecated if runschema else PropertySection,), + { + **_band_gap_quantities, + **( + dict( + index=runschema.calculation.BandGapDeprecated.index.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ), + value=runschema.calculation.BandGapDeprecated.value.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ), + type=runschema.calculation.BandGapDeprecated.type.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ), + ) + if runschema + else {} + ), + }, + ) + + +if TYPE_CHECKING: + + class BandGap(PropertySection): + pass + +else: + BandGap = type( + 'BandGap', + (runschema.calculation.BandGap if runschema else PropertySection,), + { + **_band_gap_quantities, + **( + dict( + index=runschema.calculation.BandGap.index.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ), + value=runschema.calculation.BandGap.value.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ), + type=runschema.calculation.BandGap.type.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ), + ) + if runschema + else {} + ), + }, + ) + + +class SourceInformation(MSection): + m_def = Section( + description=""" + Base class used to easy identification of a property obtained from an experimental + setup or from performing a computational simulation. + """, + ) + source = Quantity( + type=MEnum('experiment', 'simulation'), + description=""" + Identifier for the source of the data: 'experiment' or 'simulation'. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + +class ElementalComposition(MSection): + m_def = Section( + description=""" + Section containing information about the concentration of an element, + given by its atomic and mass fraction within the system or material. + """, + label_quantity='element', + ) + element = Quantity( + type=MEnum(chemical_symbols[1:]), + description=""" + The symbol of the element, e.g. 'Pb'. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + mass = Quantity( + type=np.float64, + unit='kg', + description=""" + The (average) mass of the element. + """, + ) + atomic_fraction = Quantity( + type=np.float64, + description=""" + The atomic fraction of the element in the system it is contained within. + Per definition a positive value less than or equal to 1. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + mass_fraction = Quantity( + type=np.float64, + description=""" + The mass fraction of the element in the system it is contained within. + Per definition a positive value less than or equal to 1. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + + +class LatticeParameters(MSection): + m_def = Section( + description=""" + Lattice parameters of a cell. + """, + ) + a = Quantity( + type=np.float64, + unit='m', + description=""" + Length of the first basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + b = Quantity( + type=np.float64, + unit='m', + description=""" + Length of the second basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + c = Quantity( + type=np.float64, + unit='m', + description=""" + Length of the third basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + alpha = Quantity( + type=np.float64, + unit='radian', + description=""" + Angle between second and third basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + beta = Quantity( + type=np.float64, + unit='radian', + description=""" + Angle between first and third basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + gamma = Quantity( + type=np.float64, + unit='radian', + description=""" + Angle between first and second basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class WyckoffSet(MSection): + m_def = Section( + description=""" + Section for storing Wyckoff set information. Only available for + conventional cells that have undergone symmetry analysis. + """ + ) + wyckoff_letter = Quantity( + type=str, + description=""" + The Wyckoff letter for this set. + """, + ) + indices = Quantity( + type=np.dtype('i4'), + shape=['1..*'], + description=""" + Indices of the atoms belonging to this group. + """, + ) + element = Quantity( + type=str, + description=""" + Chemical element at this Wyckoff position. + """, + ) + x = Quantity( + type=np.float64, + description=""" + The free parameter x if present. + """, + ) + y = Quantity( + type=np.float64, + description=""" + The free parameter y if present. + """, + ) + z = Quantity( + type=np.float64, + description=""" + The free parameter z if present. + """, + ) + + +class Structure(MSection): + m_def = Section( + description=""" + Describes an atomistic structure. + """ + ) + dimension_types = Quantity( + type=int, + shape=[3], + default=[0, 0, 0], + description=""" + List of three integers. For each of the three directions indicated by + the three lattice vectors (see property lattice_vectors). This list + indicates if the direction is periodic (value 1) or non-periodic (value + 0). Note: the elements in this list each refer to the direction of the + corresponding entry in lattice_vectors and not the Cartesian x, y, z + directions. + """, + ) + nperiodic_dimensions = Quantity( + type=int, + derived=lambda a: sum(a.dimension_types), + description=""" + An integer specifying the number of periodic dimensions in the + structure, equivalent to the number of non-zero entries in + dimension_types. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + lattice_vectors = Quantity( + type=np.float64, + shape=[3, 3], + unit='m', + description=""" + The three lattice vectors in Cartesian coordinates. + """, + ) + cartesian_site_positions = Quantity( + type=np.float64, + shape=['n_sites', 3], + unit='m', + description=""" + Cartesian positions of each site. A site is an atom, a site potentially + occupied by an atom, or a placeholder for a virtual mixture of atoms + (e.g., in a virtual crystal approximation). + """, + ) + n_sites = Quantity( + type=int, + default=0, + derived=lambda a: len(a.cartesian_site_positions) + if a.cartesian_site_positions is not None + else 0, + description=""" + An integer specifying the length of the cartesian_site_positions property. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + species_at_sites = Quantity( + type=str, + shape=['n_sites'], + description=""" + Name of the species at each site (where values for sites are specified with the same + order of the cartesian_site_positions property). The properties of the species are + found in the species property. + """, + ) + cell_volume = Quantity( + type=np.float64, + unit='m ** 3', + description=""" + Volume of the cell. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + atomic_density = Quantity( + type=np.float64, + unit='1 / m ** 3', + description=""" + Atomic density of the material (atoms/volume).' + """, + ) + mass_density = Quantity( + type=np.float64, + unit='kg / m ** 3', + description=""" + Mass density of the material. + """, + ) + species = SubSection(sub_section=OptimadeSpecies.m_def, repeats=True) + lattice_parameters = SubSection(sub_section=LatticeParameters.m_def) + wyckoff_sets = SubSection(sub_section=WyckoffSet.m_def, repeats=True) + + +class Structures(MSection): + m_def = Section( + description=""" + Contains full atomistic representations of the material in different + forms. + """, + ) + structure_original = SubSection( + description=""" + Contains a selected representative structure from the the original + data. + """, + sub_section=Structure.m_def, + repeats=False, + ) + structure_conventional = SubSection( + description=""" + Contains the conventional structure that is derived from + structure_original. This conventional stucture has been idealized and + the conventions employed by spglib are used. + """, + sub_section=Structure.m_def, + repeats=False, + ) + structure_primitive = SubSection( + description=""" + Contains the primitive structure that is derived from + structure_original. This primitive stucture has been idealized and the + conventions employed by spglib are used. + """, + sub_section=Structure.m_def, + repeats=False, + ) + + +class Symmetry(MSection): + m_def = Section( + description=""" + Section containing information about the symmetry of the material. All + of these properties are derived by running a symmetry analysis on a + representative geometry from the original data. This original geometry + is stored in results.properties together with the primitive and + conventional structures. + """ + ) + bravais_lattice = Quantity( + type=MEnum(bravais_lattices), + shape=[], + description=""" + Identifier for the Bravais lattice in Pearson notation. The first lowercase letter + identifies the crystal family and can be one of the following: a (triclinic), b + (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or c (cubic). The + second uppercase letter identifies the centring and can be one of the following: P + (primitive), S (face centred), I (body centred), R (rhombohedral centring) or F + (all faces centred). + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + crystal_system = Quantity( + type=MEnum(crystal_systems), + shape=[], + description=""" + Name of the crystal system. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + hall_number = Quantity( + type=np.int32, + shape=[], + description=""" + The Hall number for this system. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + hall_symbol = Quantity( + type=str, + shape=[], + description=""" + The Hall symbol for this system. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + point_group = Quantity( + type=str, + shape=[], + description=""" + Symbol of the crystallographic point group in the Hermann-Mauguin notation. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + space_group_number = Quantity( + type=np.int32, + shape=[], + description=""" + Specifies the International Union of Crystallography (IUC) number of the 3D space + group of this system. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + space_group_symbol = Quantity( + type=str, + shape=[], + description=""" + The International Union of Crystallography (IUC) short symbol of the 3D + space group of this system. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + prototype_formula = Quantity( + type=str, + description=""" + The formula of the prototypical material for this structure. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + prototype_aflow_id = Quantity( + type=str, + description=""" + The identifier of this structure in the AFLOW encyclopedia of + crystallographic prototypes: + http://www.aflowlib.org/prototype-encyclopedia/index.html + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + structure_name = Quantity( + type=MEnum(sorted(list(set(structure_name_map.values())))), + description=""" + A common name for this structure, e.g. fcc, bcc. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + strukturbericht_designation = Quantity( + type=str, + description=""" + Classification of the material according to the historically grown + 'strukturbericht'. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + + +# ============================================================================= +# New topological data +class Cell(MSection): + m_def = Section( + description=""" + Properties of a unit cell. + """, + ) + a = Quantity( + type=np.float64, + unit='m', + description=""" + Length of the first basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + b = Quantity( + type=np.float64, + unit='m', + description=""" + Length of the second basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + c = Quantity( + type=np.float64, + unit='m', + description=""" + Length of the third basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + alpha = Quantity( + type=np.float64, + unit='radian', + description=""" + Angle between second and third basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + beta = Quantity( + type=np.float64, + unit='radian', + description=""" + Angle between first and third basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + gamma = Quantity( + type=np.float64, + unit='radian', + description=""" + Angle between first and second basis vector. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + volume = Quantity( + type=np.float64, + unit='m ** 3', + description=""" + Volume of the cell. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + atomic_density = Quantity( + type=np.float64, + unit='1 / m ** 3', + description=""" + Atomic density of the material (atoms/volume).' + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + mass_density = Quantity( + type=np.float64, + unit='kg / m ** 3', + description=""" + Mass density of the material. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class SymmetryNew(MSection): + m_def = Section( + description=""" + Section containing information about the symmetry properties of a + conventional cell related to a system. + """ + ) + bravais_lattice = Quantity( + type=MEnum(bravais_lattices), + shape=[], + description=""" + Identifier for the Bravais lattice in Pearson notation. The first lowercase letter + identifies the crystal family and can be one of the following: a (triclinic), b + (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or c (cubic). The + second uppercase letter identifies the centring and can be one of the following: P + (primitive), S (face centred), I (body centred), R (rhombohedral centring) or F + (all faces centred). + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + crystal_system = Quantity( + type=MEnum(crystal_systems), + shape=[], + description=""" + Name of the crystal system. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + hall_number = Quantity( + type=np.int32, + shape=[], + description=""" + The Hall number for this system. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + hall_symbol = Quantity( + type=str, + shape=[], + description=""" + The Hall symbol for this system. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + point_group = Quantity( + type=str, + shape=[], + description=""" + Symbol of the crystallographic point group in the Hermann-Mauguin notation. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + space_group_number = Quantity( + type=np.int32, + shape=[], + description=""" + Specifies the International Union of Crystallography (IUC) number of the 3D space + group of this system. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + space_group_symbol = Quantity( + type=str, + shape=[], + description=""" + The International Union of Crystallography (IUC) short symbol of the 3D + space group of this system. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + choice = Quantity( + type=str, + shape=[], + description=""" + String that specifies the centering, origin and basis vector settings of the 3D + space group that defines the symmetry group of the simulated physical system (see + section system). Values are as defined by spglib. + """, + ) + strukturbericht_designation = Quantity( + type=str, + description=""" + Classification of the material according to the historically grown + 'strukturbericht'. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + symmetry_method = Quantity( + type=str, + shape=[], + description=""" + Identifies the source of the symmetry information contained within this + section. If equal to 'spg_normalized' the information comes from a + normalization step. + """, + ) + origin_shift = Quantity( + type=np.float64, + shape=[3], + description=""" + Vector $\\mathbf{p}$ from the origin of the standardized system to the origin of + the original system. Together with the matrix $\\mathbf{P}$, found in + space_group_3D_transformation_matrix, the transformation between the standardized + coordinates $\\mathbf{x}_s$ and original coordinates $\\mathbf{x}$ is then given + by $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$. + """, + ) + transformation_matrix = Quantity( + type=np.float64, + shape=[3, 3], + description=""" + Matrix $\\mathbf{P}$ that is used to transform the standardized coordinates to the + original coordinates. Together with the vector $\\mathbf{p}$, found in + space_group_3D_origin_shift, the transformation between the standardized + coordinates $\\mathbf{x}_s$ and original coordinates $\\mathbf{x}$ is then given by + $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + \\mathbf{p}$. + """, + ) + symmorphic = Quantity( + type=bool, + shape=[], + description=""" + Specifies if the space group is symmorphic. Set to True if all + translations are zero. + """, + ) + prototype_label_aflow = Quantity( + type=str, + shape=[], + description=""" + AFLOW label of the prototype (see + http://aflowlib.org/CrystalDatabase/prototype_index.html) identified on the basis + of the space_group and normalized_wyckoff. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='simple'), + ], + ) + prototype_name = Quantity( + type=MEnum(sorted(list(set(structure_name_map.values())))), + description=""" + A common name for this prototypical structure, e.g. fcc, bcc. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + wyckoff_sets = SubSection(sub_section=WyckoffSet.m_def, repeats=True) + + +class CoreHole(CoreHoleRun): + quantities: list[str] = CoreHoleRun.quantities + [ + 'l_quantum_symbol', + 'ml_quantum_symbol', + 'ms_quantum_symbol', + ] + + def normalize(self, archive, logger: Optional[Logger]): + super().normalize(archive, logger) + # TODO: replace this for a more dynamic mapping + self.set_l_quantum_symbol() + self.set_ml_quantum_symbol() + self.set_ms_quantum_symbol() + + def set_l_quantum_symbol(self) -> str: + try: + self.l_quantum_symbol = super().l_quantum_symbols[self.l_quantum_number] + except (KeyError, AttributeError): + pass + return self.l_quantum_symbol + + def set_ml_quantum_symbol(self) -> str: + try: + self.ml_quantum_symbol = super().ml_quantum_symbols[self.l_quantum_number][ + self.ml_quantum_number + ] + except (KeyError, AttributeError): + pass + return self.ml_quantum_symbol + + def set_ms_quantum_symbol(self) -> str: + try: + self.ms_quantum_symbol = super().ms_quantum_symbols[self.ms_quantum_number] + except (KeyError, AttributeError): + pass + return self.ms_quantum_symbol + + n_quantum_number = CoreHoleRun.n_quantum_number.m_copy() + n_quantum_number.m_annotations['elasticsearch'] = [Elasticsearch(material_type)] + j_quantum_number = CoreHoleRun.j_quantum_number.m_copy() + j_quantum_number.m_annotations['elasticsearch'] = [Elasticsearch(material_type)] + mj_quantum_number = CoreHoleRun.mj_quantum_number.m_copy() + mj_quantum_number.m_annotations['elasticsearch'] = [Elasticsearch(material_type)] + occupation = CoreHoleRun.occupation.m_copy() + occupation.m_annotations['elasticsearch'] = [Elasticsearch(material_type)] + n_electrons_excited = CoreHoleRun.n_electrons_excited.m_copy() + n_electrons_excited.m_annotations['elasticsearch'] = [Elasticsearch(material_type)] + degeneracy = CoreHoleRun.degeneracy.m_copy() + degeneracy.m_annotations['elasticsearch'] = [Elasticsearch(material_type)] + l_quantum_symbol = Quantity( + type=str, + description=""" + Azimuthal $l$ in symbolic form. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + ml_quantum_symbol = Quantity( + type=str, + description=""" + Magnetic quantum number $m_l$ in symbolic form. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + ms_quantum_symbol = Quantity( + type=str, + description=""" + Spin quantum number $m_s$ in symbolic form. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + + +class Relation(MSection): + """ + Contains information about the relation between two different systems. + """ + + m_def = Section(validate=False) + type = Quantity( + type=MEnum('root', 'subsystem', 'group', 'primitive_cell', 'conventional_cell'), + description=""" + The type of relation between a system and it's parent. + + | Value | Description | + | --------- | ----------------------- | + | `'root'` | System representing the entire structure, has no parent system. | + | `'subsystem'` | A single logical entity extracted from the parent system. | + | `'group'` | A logical group of subsystems within the parent, e.g. a group of molecules in MD. | + | `'primitive_cell'` | The conventional cell from which the parent is constructed from. | + | `'conventional_cell'` | The primitive cell from which the parent is constructed from. | + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + + +class Coordination(MSection): + """ + Coordination number of an element, which represents the number + of atoms directly bonded to the element. + """ + + element = Quantity( + type=MEnum(chemical_symbols), + description=""" + Chemical symbol of element, whose coordination number is being determined. + """, + ) + coordination_number = Quantity( + type=int, + description=""" + The number of neighbours directly connected to an atom + """, + ) + + +class System(MSection): + """Describes a physical system as identified in an entry. Can be a part of a + larger structural hierarchy. + """ + + m_def = Section( + description=""" + Describes a a structural part that has been identified within the entry. + May be related to other systems. + """ + ) + system_id = Quantity( + type=str, + description=""" + That path of this section within the metainfo that is used as a unique + identifier. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + label = Quantity( + type=str, + description=""" + Descriptive label that identifies this structural part. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + method = Quantity( + type=MEnum('parser', 'user', 'matid', 'porosity'), + description=""" + The method used for identifying this system. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + description = Quantity( + type=str, + description=""" + A short description about this part of the topology. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + material_id = Quantity( + type=str, + description=""" + A fixed length, unique material identifier in the form of a hash + digest. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + material_name = Quantity( + type=str, + description=""" + Meaningful names for this a material if any can be assigned. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + structural_type = Quantity( + type=MEnum( + structure_classes + ['group', 'molecule', 'monomer', 'active orbitals'] + ), + description=""" + Structural class determined from the atomic structure. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + dimensionality = Quantity( + type=MEnum(['0D', '1D', '2D', '3D']), + description=""" + Dimensionality of the system. For atomistic systems this is + automatically evaluated by using the topology-scaling algorithm: + https://doi.org/10.1103/PhysRevLett.118.106101. + + | Value | Description | + | --------- | ----------------------- | + | `'0D'` | Not connected periodically | + | `'1D'` | Periodically connected in one dimension | + | `'2D'` | Periodically connected in two dimensions | + | `'3D'` | Periodically connected in three dimensions | + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + building_block = Quantity( + type=MEnum(['surface', '2D material', 'molecule', 'monomer']), + description=""" + More exact classification for this system, i.e. the type of "building + block" it represents. + + | Value | Description | + | --------- | ----------------------- | + | `'surface'` | Structure built from a unit cell that repeats periodically in two directions and at least twice, but not infinitely in a third direction. | + | `'2D material'` | Structure built from a unit cell that repeats periodically in two directions and only once in a third direction. | + | `'molecule'` | Molecule defined in the force-field topology | + | `'monomer'` | Monomer defined in the force-field topology | + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + functional_type = Quantity( + type=str, + shape=['0..*'], + description=""" + Classification based on the functional properties. + """, + a_elasticsearch=[ + Elasticsearch(material_type, default_aggregation_size=20), + Elasticsearch(suggestion='default'), + ], + ) + compound_type = Quantity( + type=str, + shape=['0..*'], + description=""" + Classification based on the chemical formula. + """, + a_elasticsearch=[ + Elasticsearch(material_type, default_aggregation_size=20), + Elasticsearch(suggestion='default'), + ], + ) + elements = Quantity( + type=MEnum(chemical_symbols), + shape=['0..*'], + default=[], + description=""" + Names of the different elements present in the structure. + """, + a_elasticsearch=[ + Elasticsearch(material_type, many_all=True), + Elasticsearch(suggestion='simple'), + ], + ) + n_elements = Quantity( + type=int, + default=0, + derived=lambda s: len(s.elements), + description=""" + Number of different elements in the structure as an integer. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + elements_exclusive = Quantity( + type=str, + derived=lambda s: ' '.join(sorted(s.elements)), + description=""" + String containing the chemical elements in alphabetical order and + separated by a single whitespace. This quantity can be used for + exclusive element searches where you want to find entries/materials + with only certain given elements. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + chemical_formula_descriptive = Quantity( + type=str, + description=""" + The chemical formula for a structure as a string in a form chosen by the API + implementation. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion=tokenizer_formula), + ], + ) + chemical_formula_reduced = Quantity( + type=str, + description=""" + Alphabetically sorted chemical formula with reduced integer chemical + proportion numbers. The proportion number is omitted if it is 1. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion=tokenizer_formula), + ], + ) + chemical_formula_hill = Quantity( + type=str, + description=""" + The chemical formula for a structure in Hill form with element + symbols followed by non-reduced integer chemical proportion numbers. + The proportion number is omitted if it is 1. + """, + a_elasticsearch=[ + Elasticsearch(material_type, normalizer=get_formula_hill), + Elasticsearch(suggestion=tokenizer_formula), + ], + ) + chemical_formula_iupac = Quantity( + type=str, + description=""" + Formula where the elements are ordered using a formal list loosely + based on electronegativity as defined in the IUPAC nomenclature of + inorganic chemistry (2005). Contains reduced integer chemical + proportion numbers where the proportion number is omitted if it is + 1. + """, + a_elasticsearch=[ + Elasticsearch(material_type, normalizer=get_formula_iupac), + Elasticsearch(suggestion=tokenizer_formula), + ], + ) + chemical_formula_anonymous = Quantity( + type=str, + description=""" + Formula with the elements ordered by their reduced integer chemical + proportion number, and the chemical species replaced by + alphabetically ordered letters. The proportion number is omitted if + it is 1. E.g. H2O becomes A2B and H2O2 becomes AB. The letters are + drawn from the english alphabet that may be extended by increasing + the number of letters, e.g. A, B, ..., Z, Aa, Ab and so on. This + definition is in line with the similarly named OPTIMADE definition. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion=tokenizer_formula), + ], + ) + chemical_formula_reduced_fragments = Quantity( + type=str, + shape=['*'], + description=""" + Alphabetically sorted chemical formula with reduced integer chemical + proportion numbers. The proportion number is omitted if it is 1. + """, + a_elasticsearch=Elasticsearch(material_type, mapping=Text(multi=True)), + ) + parent_system = Quantity( + type=str, + description=""" + Reference to the parent system. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + child_systems = Quantity( + type=str, + shape=['*'], + description=""" + References to the child systems. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + atomic_fraction = Quantity( + type=np.float64, + description=""" + The atomic fraction of this system in the full structure it is contained in. + Per definition a positive value less than or equal to 1. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + mass_fraction = Quantity( + type=np.float64, + description=""" + The mass fraction of this system in the full structure it is contained within. + Per definition a positive value less than or equal to 1. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + if runschema: + atoms = SubSection( + description=""" + The atomistic structure that is associated with this + system. + """, + sub_section=runschema.system.Atoms, + repeats=False, + ) + atoms_ref = Quantity( + type=Reference(runschema.system.Atoms), + description=""" + Reference to an atomistic structure that is associated with this + system. + """, + ) + n_atoms = Quantity( + type=int, + shape=[], + description=""" + The total number of species (atoms, particles) in the system. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + indices = Quantity( + type=np.int64, + shape=['*', '*'], + description=""" + Indices of the atoms belonging to this group. These indices refer to the + system specified in atoms_ref. Each row represents a new instance. + """, + ) + elemental_composition = SubSection( + sub_section=ElementalComposition.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_type, nested=True), + ) + system_relation = SubSection(sub_section=Relation.m_def, repeats=False) + cell = SubSection(sub_section=Cell.m_def, repeats=False) + symmetry = SubSection(sub_section=SymmetryNew.m_def, repeats=False) + + sbu_type = Quantity( + type=str, + shape=[], + description=""" + The topological representation of the metal secondary building units (sbus). + The shape of most metal sbus are well defined and form the basis of most + popular MOFs. The most common example is the paddlewheel, rodlike mofs, + irmofs, uio66 + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + largest_cavity_diameter = Quantity( + type=np.float64, + alias=['lcd', 'largest_included_sphere'], + unit='m', + description=""" + The largest cavity diameter is the largest sphere that can be inserted in a porous + system without overlapping with any of the atoms in the system. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + ], + ) + pore_limiting_diameter = Quantity( + type=np.float64, + alias=['pld', 'free_sphere'], + unit='m', + description=""" + The pore limiting diameter is the largest sphere that can freely + diffuse through the porous network without overlapping with any of the + atoms in the system. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + ], + ) + largest_included_sphere_along_free_sphere_path = Quantity( + type=np.float64, + alias=['lfpd'], + unit='m', + description=""" + The largest included sphere along free sphere path is + largest sphere that can be inserted in the pore. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + ], + ) + accessible_surface_area = Quantity( + type=np.float64, + alias=['asa', 'sasa', 'solvent_accessible_surface_area'], + unit='m ** 2', + description=""" + The surface area accessible is the area that is accessible to guest molecules + in a porous system. It is generally considered to be the entire surface area + that can be spanned by a probe of a specific radius. In NOMAD, by default we use + a probe that has a radius of 1.86 Angstrom, which correspond to the + covalent radii of nitrogen gas. For biomolecular system, a radii of + 1.4 Angstrom can be used, which correspond to the covalent radii + of water. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + ], + ) + accessible_volume = Quantity( + type=np.float64, + alias=[ + 'common_solvent_accessible_volume', + 'csav', + 'solvent_accessible_volume', + 'sav', + ], + unit='m ** 3', + description=""" + Volume of unoccupied space in a system that can be accessible to + guest molecules, like solvents. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + ], + ) + + metal_coordination = SubSection(sub_section=Coordination.m_def, repeats=True) + + void_fraction = Quantity( + type=np.float64, + alias=['void_ratio'], + description=""" + Ratio of the the volume of the unoccupied space in the system + to the volume of the entire system. It is a good proxy to + determine how porous a system is. Highly porous systems + often have a larger void fraction, meanwhile compact or dense + systems have smaller void fractions. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + ], + ) + n_channels = Quantity( + type=int, + shape=[], + description=""" + Number of channels present in the porous system, which correspond to the number of + pores within the system. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + ], + ) + sbu_coordination_number = Quantity( + type=int, + alias=['n_point_of_extensions'], + description=""" + The number of connecting point in the secondary building units(sbu), which corresponds to + the to the number of point of extension in the secondary building unit. Some common + terminology include + 1 : monotopic + 2 : ditopic + 3 : tritopic + 4 : tetratopic + 5 : pentatopic + """, + a_elasticsearch=[ + Elasticsearch(material_type), + ], + ) + active_orbitals = SubSection( + sub_section=CoreHole.m_def, nested=False + ) # TODO: extend to active orbitals + add repeats=True? + + +# ============================================================================= + + +class Material(MSection): + m_def = Section( + description=""" + Section containing information on the material composition and structure. + """ + ) + material_id = Quantity( + type=str, + description=""" + A fixed length, unique material identifier in the form of a hash + digest. + """, + a_elasticsearch=Elasticsearch( + material_type, metrics=dict(n_materials='cardinality') + ), + ) + material_name = Quantity( + type=str, + description=""" + Meaningful names for this a material if any can be assigned. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + structural_type = Quantity( + type=MEnum(structure_classes), + default='not processed', + description=""" + Structural class determined from the atomic structure. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion='default'), + ], + ) + dimensionality = System.dimensionality.m_copy() + building_block = System.building_block.m_copy() + functional_type = Quantity( + type=str, + shape=['0..*'], + description=""" + Classification based on the functional properties. + """, + a_elasticsearch=[ + Elasticsearch(material_type, default_aggregation_size=20), + Elasticsearch(suggestion='default'), + ], + ) + compound_type = Quantity( + type=str, + shape=['0..*'], + description=""" + Classification based on the chemical formula. + """, + a_elasticsearch=[ + Elasticsearch(material_type, default_aggregation_size=20), + Elasticsearch(suggestion='default'), + ], + ) + elements = Quantity( + type=MEnum(chemical_symbols), + shape=['0..*'], + default=[], + description=""" + Names of the different elements present in the structure. + """, + a_elasticsearch=[ + Elasticsearch(material_type, many_all=True), + Elasticsearch(suggestion='simple'), + ], + ) + n_elements = Quantity( + type=int, + default=0, + derived=lambda s: len(s.elements), + description=""" + Number of different elements in the structure as an integer. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + elements_exclusive = Quantity( + type=str, + derived=lambda s: ' '.join(sorted(s.elements)), + description=""" + String containing the chemical elements in alphabetical order and + separated by a single whitespace. This quantity can be used for + exclusive element searches where you want to find entries/materials + with only certain given elements. + """, + a_elasticsearch=Elasticsearch(material_type), + ) + chemical_formula_descriptive = Quantity( + type=str, + description=""" + The chemical formula for a structure as a string in a form chosen by the API + implementation. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion=tokenizer_formula), + ], + ) + chemical_formula_reduced = Quantity( + type=str, + description=""" + Alphabetically sorted chemical formula with reduced integer chemical + proportion numbers. The proportion number is omitted if it is 1. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion=tokenizer_formula), + ], + ) + chemical_formula_hill = Quantity( + type=str, + description=""" + The chemical formula for a structure in Hill form with element + symbols followed by non-reduced integer chemical proportion numbers. + The proportion number is omitted if it is 1. + """, + a_elasticsearch=[ + Elasticsearch(material_type, normalizer=get_formula_hill), + Elasticsearch(suggestion=tokenizer_formula), + ], + ) + chemical_formula_iupac = Quantity( + type=str, + description=""" + Formula where the elements are ordered using a formal list loosely + based on electronegativity as defined in the IUPAC nomenclature of + inorganic chemistry (2005). Contains reduced integer chemical + proportion numbers where the proportion number is omitted if it is + 1. + """, + a_elasticsearch=[ + Elasticsearch(material_type, normalizer=get_formula_iupac), + Elasticsearch(suggestion=tokenizer_formula), + ], + ) + chemical_formula_anonymous = Quantity( + type=str, + description=""" + Formula with the elements ordered by their reduced integer chemical + proportion number, and the chemical species replaced by + alphabetically ordered letters. The proportion number is omitted if + it is 1. E.g. H2O becomes A2B and H2O2 becomes AB. The letters are + drawn from the english alphabet that may be extended by increasing + the number of letters, e.g. A, B, ..., Z, Aa, Ab and so on. This + definition is in line with the similarly named OPTIMADE definition. + """, + a_elasticsearch=[ + Elasticsearch(material_type), + Elasticsearch(suggestion=tokenizer_formula), + ], + ) + chemical_formula_reduced_fragments = Quantity( + type=str, + shape=['*'], + description=""" + Alphabetically sorted chemical formula with reduced integer chemical + proportion numbers. The proportion number is omitted if it is 1. + """, + a_elasticsearch=Elasticsearch(material_type, mapping=Text(multi=True)), + ) + elemental_composition = SubSection( + sub_section=ElementalComposition.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_type, nested=True), + ) + symmetry = SubSection(sub_section=Symmetry.m_def, repeats=False) + topology = SubSection( + sub_section=System.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_type, nested=True), + ) + + +class HubbardKanamoriModel(MSection): + """ + Setup of the Hubbard model used in DFT+U + """ + + m_def = Section(validate=False) + + if runschema: + atom_label = runschema.method.AtomParameters.label.m_copy() + orbital = runschema.method.HubbardKanamoriModel.orbital.m_copy() + u_effective = runschema.method.HubbardKanamoriModel.u_effective.m_copy() + u_effective.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type) + ] + u = runschema.method.HubbardKanamoriModel.u.m_copy() + u.m_annotations['elasticsearch'] = [Elasticsearch(material_entry_type)] + j = runschema.method.HubbardKanamoriModel.j.m_copy() + j.m_annotations['elasticsearch'] = [Elasticsearch(material_entry_type)] + double_counting_correction = ( + runschema.method.HubbardKanamoriModel.double_counting_correction.m_copy() + ) + + +class DFT(MSection): + m_def = Section( + description=""" + Methodology for a DFT calculation. + """ + ) + basis_set_type = Quantity( # TODO: deprecate after reparsing + type=MEnum(basis_set_types), + default=unavailable, + description='The used basis set functions.', + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + core_electron_treatment = Quantity( + type=MEnum(core_electron_treatments), + default=unavailable, + description=""" + How the core electrons are described. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + spin_polarized = Quantity( + type=bool, + description=""" + Whether the calculation is spin-polarized. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + if runschema: + scf_threshold_energy_change = ( + runschema.method.Scf.threshold_energy_change.m_copy() + ) + scf_threshold_energy_change.m_annotations['elasticsearch'] = Elasticsearch( + material_entry_type + ) + van_der_Waals_method = runschema.method.Electronic.van_der_waals_method.m_copy() + van_der_Waals_method.description = 'The used van der Waals method.' + van_der_Waals_method.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + + relativity_method = runschema.method.Electronic.relativity_method.m_copy() + relativity_method.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + + smearing_kind = runschema.method.Smearing.kind.m_copy() + smearing_kind.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + + smearing_width = runschema.method.Smearing.width.m_copy() + smearing_width.m_annotations['elasticsearch'] = Elasticsearch( + material_entry_type + ) + + jacobs_ladder = Quantity( + type=MEnum(list(xc_treatments.values()) + [unavailable, not_processed]), + default=not_processed, + description="""Functional classification in line with Jacob\'s Ladder. + For more information, see https://doi.org/10.1063/1.1390175 (original paper); + https://doi.org/10.1103/PhysRevLett.91.146401 (meta-GGA); + and https://doi.org/10.1063/1.1904565 (hyper-GGA).""", + a_elasticsearch=Elasticsearch( + material_entry_type, default_aggregation_size=100 + ), + ) + xc_functional_type = Quantity( + type=jacobs_ladder.type, + default=jacobs_ladder.default, + description=jacobs_ladder.description, + a_elasticsearch=Elasticsearch( + material_entry_type, default_aggregation_size=100 + ), + ) + xc_functional_names = Quantity( + type=str, + default=[], + shape=['*'], + description='The list of libXC functional names that where used in this entry.', + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + exact_exchange_mixing_factor = Quantity( + type=np.float64, + description='Amount of exact exchange mixed in with the XC functional (value range = [0,1]).', + a_elasticsearch=Elasticsearch(material_entry_type), + ) + hubbard_kanamori_model = SubSection( + sub_section=HubbardKanamoriModel.m_def, + repeats=True, + a_elasticsearch=[Elasticsearch(material_entry_type, nested=True)], + ) + + +class TB(MSection): + m_def = Section( + description=""" + Methodology for a Tight-Binding calculation. + """ + ) + type = Quantity( + type=MEnum(['Slater-Koster', 'DFTB', 'xTB', 'Wannier'] + [not_processed]), + default=not_processed, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + description=""" + Tight-binding model type: Slater Koster fitting, DFTB approximation, xTB perturbation + theory, or Wannier projection. + """, + ) + localization_type = Quantity( + type=MEnum(['single_shot', 'maximally_localized']), + description=""" + Localization type of the Wannier orbitals. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + +class ExcitedStateMethodology(MSection): + m_def = Section( + description=""" + Methodology for a Excited-State calculation. + """ + ) + if runschema: + type = runschema.method.ExcitedStateMethodology.type.m_copy( + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + basis_set_type = Quantity( + type=MEnum(basis_set_types), + description='The used basis set functions.', + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + starting_point_type = Quantity( + type=MEnum( + list(xc_treatments_extended.values()) + [unavailable, not_processed] + ), + description='The libXC based xc functional classification used in the starting point DFT simulation.', + a_elasticsearch=Elasticsearch(material_entry_type), + ) + starting_point_names = Quantity( + type=str, + shape=['*'], + description='The list of libXC functional names that where used in this entry.', + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + +class GW(ExcitedStateMethodology): + m_def = Section( + description=""" + Methodology for a GW calculation. + """ + ) + if runschema: + type = runschema.method.GW.type.m_copy( + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + ) + + +class BSE(ExcitedStateMethodology): + m_def = Section( + description=""" + Methodology for a BSE calculation. + """ + ) + if runschema: + type = runschema.method.BSE.type.m_copy( + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + solver = runschema.method.BSE.solver.m_copy( + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + gw_type = Quantity( + type=MEnum( + list(runschema.method.GW.type.type) + ), # TODO solve conflict between BSE.gw_type and GW.type when using GWMethod.type.m_copy() + description=runschema.method.GW.type.description, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + +class DMFT(MSection): + m_def = Section( + description=""" + Methodology for a DMFT calculation. + """ + ) + if runschema: + impurity_solver_type = runschema.method.DMFT.impurity_solver.m_copy( + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + inverse_temperature = runschema.method.DMFT.inverse_temperature.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)], + ) + magnetic_state = runschema.method.DMFT.magnetic_state.m_copy() + magnetic_state.description = ( + 'Magnetic state in which the DMFT calculation is done.' + ) + magnetic_state.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + u = runschema.method.HubbardKanamoriModel.u.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ) + jh = runschema.method.HubbardKanamoriModel.jh.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ) + analytical_continuation = Quantity( + type=MEnum('Pade', 'MaxEnt', 'SVD', 'Stochastic'), + shape=[], + description=""" + Analytical continuation used to continuate the imaginary space Green's functions into + the real frequencies space. + + | Name | Description | Reference | + + | -------------- | ------------------- | -------------------------------- | + + | `'Pade'` | Pade's approximant | https://www.sciencedirect.com/science/article/pii/0021999173901277?via%3Dihub | + + | `'MaxEnt'` | Maximum Entropy method | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.41.2380 | + + | `'SVD'` | Singular value decomposition | https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.75.517 | + + | `'Stochastic'` | Stochastic method | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.57.10287 | + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class QuantumCircuit(MSection): + processors = Quantity(type=str, shape=['0..*']) + number_of_registers = Quantity(type=int) + simulated = Quantity(type=bool) + + +class QuantumCMS(MSection): + transformation = Quantity(type=str) + quantum_computer_system = Quantity(type=str) + quantum_computing_libraries = Quantity(type=str, shape=['0..*']) + computation_datetime = Quantity(type=Datetime) + number_of_shots = Quantity(type=int) + quantum_volume = Quantity(type=int) + quantum_circuit = SubSection(sub_section=QuantumCircuit) + + +class Precision(MSection): + m_def = Section( + description=""" + Contains parameters for controlling or evaluating the convergence of the electronic structure. + """ + ) + k_line_density = Quantity( + type=np.float64, + shape=[], + unit='m', + description=""" + Amount of sampled k-points per unit reciprocal length along each axis. + Contains the least precise density out of all axes. + Should only be compared between calulations of similar dimensionality. + """, + a_elasticsearch=[Elasticsearch(material_entry_type)], + ) + if runschema: + native_tier = runschema.method.BasisSetContainer.native_tier.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ) + basis_set = runschema.method.BasisSetContainer.type.m_copy( + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + planewave_cutoff = runschema.method.BasisSet.cutoff.m_copy( + a_elasticsearch=[ # TODO: set better names? + Elasticsearch(material_entry_type) + ], + ) + apw_cutoff = runschema.method.BasisSet.cutoff_fractional.m_copy( + a_elasticsearch=[ # TODO: set better names? + Elasticsearch(material_entry_type) + ], + ) + + +class Simulation(MSection): + m_def = Section( + description=""" + Contains method details for a simulation entry. + """ + ) + program_name = Quantity( + type=str, + default='not processed', + description='The name of the used program.', + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + program_version = Quantity( + type=str, + default='not processed', + description='The version of the used program.', + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + program_version_internal = Quantity( + type=str, + default='not processed', + description='The version tag used internally by the development team.', + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + dft = SubSection(sub_section=DFT.m_def, repeats=False) + tb = SubSection(sub_section=TB.m_def, repeats=False) + gw = SubSection(sub_section=GW.m_def, repeats=False) + bse = SubSection(sub_section=BSE.m_def, repeats=False) + dmft = SubSection(sub_section=DMFT.m_def, repeats=False) + quantum_cms = SubSection(sub_section=QuantumCMS.m_def, repeats=False) + precision = SubSection(sub_section=Precision.m_def, repeats=False) + + +class XRDMethod(MSection): + m_def = Section( + description=""" + Methodology for an X-Ray Diffraction measurement. + """ + ) + diffraction_method_name = Quantity( + type=MEnum( + [ + 'Powder X-Ray Diffraction (PXRD)', + 'Single Crystal X-Ray Diffraction (SCXRD)', + 'High-Resolution X-Ray Diffraction (HRXRD)', + 'Small-Angle X-Ray Scattering (SAXS)', + 'X-Ray Reflectivity (XRR)', + 'Grazing Incidence X-Ray Diffraction (GIXRD)', + 'Reciprocal Space Mapping (RSM)', + config.services.unavailable_value, + ] + ), + description=""" + The diffraction method used to obtain the diffraction pattern. + | X-Ray Diffraction Method | Description | + |------------------------------------------------------------|-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------| + | **Powder X-Ray Diffraction (PXRD)** | The term "powder" refers more to the random orientation of small crystallites than to the physical form of the sample. Can be used with non-powder samples if they present random crystallite orientations. | + | **Single Crystal X-Ray Diffraction (SCXRD)** | Used for determining the atomic structure of a single crystal. | + | **High-Resolution X-Ray Diffraction (HRXRD)** | A technique typically used for detailed characterization of epitaxial thin films using precise diffraction measurements. | + | **Small-Angle X-Ray Scattering (SAXS)** | Used for studying nanostructures in the size range of 1-100 nm. Provides information on particle size, shape, and distribution. | + | **X-Ray Reflectivity (XRR)** | Used to study thin film layers, interfaces, and multilayers. Provides info on film thickness, density, and roughness. | + | **Grazing Incidence X-Ray Diffraction (GIXRD)** | Primarily used for the analysis of thin films with the incident beam at a fixed shallow angle. | + | **Reciprocal Space Mapping (RSM)** | High-resolution XRD method to measure diffracted intensity in a 2-dimensional region of reciprocal space. Provides information about the real-structure (lattice mismatch, domain structure, stress and defects) in single-crystalline and epitaxial samples.| + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + +class MeasurementMethod(MSection): + m_def = Section( + description=""" + Contains method details for a measurement entry. + """ + ) + xrd = SubSection(sub_section=XRDMethod.m_def, repeats=False) + + +class Method(MSection): + m_def = Section( + description=""" + Contains a summary of the methodology that has been used in this entry. + This methodology applies to all of the reported properties and + determines the result of a single energy evalution. The individual + properties may be further methodological details affect e.g. the + sampling. + """ + ) + method_id = Quantity( + type=str, + description=""" + Identifier for the used method. Only available for a subset of entries + for which the methodology has been identified with precision. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + equation_of_state_id = Quantity( + type=str, + description=""" + Identifier that can be used to group entries within an equation of + state calculation. Only available for a subset of entries for which the + structure and methodology have been identified with precision. + """, + ) + parameter_variation_id = Quantity( + type=str, + description=""" + Identifier that can be used to group entries that target the same + structure but with varying parameter settings. Only available for a + subset of entries for which the structure and methodology have been + identified with precision. + """, + ) + method_name = Quantity( + type=MEnum( + 'DFT', + 'TB', + 'GW', + 'DMFT', + 'CoreHole', + 'BSE', + 'kMC', + 'EELS', + 'XPS', + 'XRD', + 'NMR', + 'quantum cms', # test_qcms_data + config.services.unavailable_value, + ), + description=""" + Common name for the used method. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + # TODO error in registering quantity if Workflow.name.m_copy() + workflow_name = Quantity(type=str) + workflow_name.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + simulation = SubSection(sub_section=Simulation.m_def, repeats=False) + measurement = SubSection(sub_section=MeasurementMethod.m_def, repeats=False) + + +class MolecularDynamics(MSection): + m_def = Section( + description=""" + Methodology for molecular dynamics. + """, + ) + if simulationworkflowschema: + time_step = simulationworkflowschema.molecular_dynamics.MolecularDynamicsMethod.integration_timestep.m_copy() + time_step.m_annotations['elasticsearch'] = Elasticsearch(material_entry_type) + + ensemble_type = simulationworkflowschema.molecular_dynamics.MolecularDynamicsMethod.thermodynamic_ensemble.m_copy() + ensemble_type.m_annotations['elasticsearch'] = Elasticsearch( + material_entry_type + ) + + +class MDProvenance(ProvenanceTracker): + m_def = Section( + description=""" + Contains provenance information for properties derived from molecular + dynamics simulations. + """, + ) + molecular_dynamics = SubSection(sub_section=MolecularDynamics.m_def, repeats=False) + + +class MDPropertySection(PropertySection): + m_def = Section( + description=""" + Base class for referring to molecular dynamics properties. + """, + ) + provenance = SubSection(sub_section=MDProvenance.m_def) + + +class DOS(MSection): + m_def = Section( + description=""" + Base class for density of states information. + + OLD VERSION: it will eventually be deprecated, please, don't use it! + """, + ) + if runschema: + energies = Quantity( + type=runschema.calculation.Dos.energies, + description=""" + Array containing the set of discrete energy values for the density of + states (DOS). + """, + ) + total = Quantity( + type=runschema.calculation.DosValues, + shape=['*'], + description=""" + Density of states (DOS) values for the entire system and all species. + """, + ) + + +class DOSElectronic(DOS): + m_def = Section( + description=""" + Contains the total electronic density of states. + + OLD VERSION: it will eventually be deprecated. + """, + ) + label = Quantity( + type=str, + description=""" + Label to identify the DOS data, e.g. the method employed. + """, + ) + + spin_polarized = Quantity( + type=bool, + description=""" + Whether the DOS is spin-polarized, i.e. is contains channels for both + spin values. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + band_gap = SubSection( + sub_section=BandGapDeprecated.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + energy_fermi = Quantity( + type=np.float64, + unit='joule', + shape=[], + description=""" + Fermi energy. + """, + ) + + +class DOSNew(MSection): + m_def = Section( + description=""" + Section containign the density of states data. + + It includes the total DOS and the projected DOS values. We differentiate `species_projected` as the + projected DOS for same atomic species, `atom_projected` as the projected DOS for different + atoms in the cell, and `orbital_projected` as the projected DOS for the orbitals of each + atom. + """, + ) + if runschema: + energies = Quantity( + type=runschema.calculation.Dos.energies, + description=""" + Total DOS values for the entire system and all species. + """, + ) + total = Quantity( + type=runschema.calculation.DosValues, + description=""" + Total DOS values for the entire system and all species. + """, + ) + species_projected = Quantity( + type=runschema.calculation.DosValues, + shape=['*'], + description=""" + Projected DOS values per species. + """, + ) + atom_projected = Quantity( + type=runschema.calculation.DosValues, + shape=['*'], + description=""" + Projected DOS values per atom. + """, + ) + orbital_projected = Quantity( + type=runschema.calculation.DosValues, + shape=['*'], + description=""" + Projected DOS values per orbital and per atom. + """, + ) + spin_channel = runschema.calculation.Dos.spin_channel.m_copy() + energy_fermi = runschema.calculation.Dos.energy_fermi.m_copy() + energy_ref = runschema.calculation.Dos.energy_ref.m_copy() + band_gap = SubSection( + sub_section=BandGapDeprecated.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + + +class DOSPhonon(DOS): + m_def = Section( + description=""" + Contains the phonon density of states. + """, + ) + + +class DOSElectronicNew(MSection): + m_def = Section( + description=""" + Contains the electronic Density of States (DOS). This section can be repeated to refer to + different methodologies (e.g., label = 'DFT', 'GW', 'TB', etc.), and it can be spin-polarized + or not. The sub-section data points to each (if present) spin channels. + """, + ) + label = Quantity( + type=str, + description=""" + Label to identify the method employed to obtain the DOS data ('DFT', 'GW', etc.). + """, + ) + spin_polarized = Quantity( + type=bool, + description=""" + Whether the DOS is spin-polarized, i.e. is contains channels for both + spin values. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + has_projected = Quantity( + type=bool, + description=""" + Whether the DOS has information about projections (species-, atom-, and/or orbital- + projected). + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + data = SubSection(sub_section=DOSNew.m_def, repeats=True) + + +class BandStructure(MSection): + m_def = Section( + description=""" + Base class for band structure information. + """, + ) + label = Quantity( + type=str, + description=""" + Label to identify the bandstructure data, e.g. the method employed. + """, + ) + if runschema: + reciprocal_cell = Quantity( + type=runschema.calculation.BandStructure.reciprocal_cell, + description=""" + The reciprocal cell within which the band structure is calculated. + """, + ) + segment = Quantity( + type=runschema.calculation.BandEnergies, + shape=['*'], + description=""" + Collection of linear path segments in the reciprocal space. The + segments are represented as third-order tensors: one dimension for the + spin channels, one for the sequence of reciprocal space points for the + segment, and one for the sequence of eigenvalues at a given point. + """, + ) + path_standard = Quantity( + type=str, + shape=[], + description=""" + String that identifies the possible standard used in sampling the + reciprocal space. + """, + ) + + +class BandStructurePhonon(BandStructure): + m_def = Section( + description=""" + This section stores information on a vibrational band structure + evaluation along one-dimensional pathways in the reciprocal space. + """ + ) + + +class BandStructureElectronic(BandStructure): + m_def = Section( + description=""" + This section stores information on a electonic band structure + evaluation along one-dimensional pathways in the reciprocal space. + """ + ) + spin_polarized = Quantity( + type=bool, + description=""" + Whether the band structure is spin-polarized, i.e. is contains channels + for both spin values. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + band_gap = SubSection( + sub_section=BandGapDeprecated.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + energy_fermi = Quantity( + type=np.float64, + unit='joule', + shape=[], + description=""" + Fermi energy. + """, + ) + + +class GreensFunctionsElectronic(MSection): + m_def = Section( + description=""" + Base class for Green's functions information. + """, + ) + if runschema: + type = runschema.calculation.GreensFunctions.type.m_copy() + label = Quantity( + type=str, + description=""" + Label to identify the Greens functions data, e.g. the method employed. + """, + ) + tau = Quantity( + type=runschema.calculation.GreensFunctions.tau, + description=""" + Array containing the set of discrete imaginary times. + """, + ) + matsubara_freq = Quantity( + type=runschema.calculation.GreensFunctions.matsubara_freq, + description=""" + Array containing the set of discrete imaginary (Matsubara) frequencies. + """, + ) + frequencies = Quantity( + type=runschema.calculation.GreensFunctions.frequencies, + description=""" + Array containing the set of discrete real frequencies. + """, + ) + greens_function_tau = Quantity( + type=runschema.calculation.GreensFunctions.greens_function_tau, + description=""" + Green's functions values in imaginary times. + """, + ) + greens_function_iw = Quantity( + type=runschema.calculation.GreensFunctions.greens_function_iw, + description=""" + Green's functions values in imaginary (Matsubara) frequencies. + """, + ) + self_energy_iw = Quantity( + type=runschema.calculation.GreensFunctions.self_energy_iw, + description=""" + Self-energy values in imaginary (Matsubara) frequencies. + """, + ) + greens_function_freq = Quantity( + type=runschema.calculation.GreensFunctions.greens_function_freq, + description=""" + Green's function values in real frequencies. + """, + ) + self_energy_freq = Quantity( + type=runschema.calculation.GreensFunctions.self_energy_freq, + description=""" + Self-energy values in real frequencies. + """, + ) + hybridization_function_freq = Quantity( + type=runschema.calculation.GreensFunctions.hybridization_function_freq, + description=""" + Hybridization function values in real frequencies. + """, + ) + orbital_occupations = Quantity( + type=runschema.calculation.GreensFunctions.orbital_occupations, + description=""" + Orbital occupation per correlated atom in the unit cell and per spin. + """, + ) + quasiparticle_weights = Quantity( + type=runschema.calculation.GreensFunctions.quasiparticle_weights, + description=""" + Quasiparticle weights of each orbital per site and spin. Calculated from: + Z = inv(1.0 - d [Re Sigma] / dw at w=0) + it takes values ∈ [0.0, 1.0], being Z=1 non-correlated, and Z=0 in a Mott state. + """, + ) + chemical_potential = Quantity( + type=runschema.calculation.GreensFunctions.chemical_potential, + description=""" + Chemical potential. + """, + ) + + +class HeatCapacityConstantVolume(MSection): + m_def = Section( + description=""" + Contains the values of the specific (per mass) and isochoric (constant + volume) heat capacity at different temperatures. + """ + ) + if simulationworkflowschema: + heat_capacities = Quantity( + type=simulationworkflowschema.thermodynamics.ThermodynamicsResults.heat_capacity_c_v, + shape=[], + description=""" + Specific heat capacity values at constant volume. + """, + ) + + temperatures = Quantity( + type=simulationworkflowschema.thermodynamics.ThermodynamicsResults.temperature, + description=""" + The temperatures at which heat capacities are calculated. + """, + ) + + +class EnergyFreeHelmholtz(MSection): + m_def = Section( + description=""" + Contains the values of the Helmholtz free energy per atom at constant + volume and at different temperatures. + """ + ) + if simulationworkflowschema: + energies = Quantity( + type=simulationworkflowschema.thermodynamics.ThermodynamicsResults.vibrational_free_energy_at_constant_volume, + shape=[], + description=""" + The Helmholtz free energies per atom at constant volume. + """, + ) + temperatures = Quantity( + type=simulationworkflowschema.thermodynamics.ThermodynamicsResults.temperature, + description=""" + The temperatures at which Helmholtz free energies are calculated. + """, + ) + + +class VibrationalProperties(MSection): + m_def = Section( + description=""" + Vibrational properties. + """, + ) + band_structure_phonon = SubSection( + sub_section=BandStructurePhonon.m_def, repeats=False + ) + dos_phonon = SubSection(sub_section=DOSPhonon.m_def, repeats=False) + heat_capacity_constant_volume = SubSection( + sub_section=HeatCapacityConstantVolume.m_def, repeats=False + ) + energy_free_helmholtz = SubSection( + sub_section=EnergyFreeHelmholtz.m_def, repeats=False + ) + + +class EnergyVolumeCurve(MSection): + m_def = Section( + description=""" + Energy volume curve. + """, + ) + type = Quantity( + type=MEnum( + 'raw', + 'mie_gruneisen', + 'pack_evans_james', + 'vinet', + 'tait', + 'birch_euler', + 'pourier_tarantola', + 'birch_lagrange', + 'birch_murnaghan', + 'murnaghan', + ), + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + if simulationworkflowschema: + volumes = Quantity( + type=simulationworkflowschema.equation_of_state.EquationOfStateResults.volumes + ) + energies_raw = Quantity( + type=simulationworkflowschema.equation_of_state.EquationOfStateResults.energies + ) + energies_fit = Quantity( + type=simulationworkflowschema.equation_of_state.EOSFit.fitted_energies + ) + + +class BulkModulus(MSection): + m_def = Section( + description=""" + Contains bulk modulus values calculated with different methodologies. + """ + ) + type = Quantity( + type=MEnum( + 'mie_gruneisen', + 'pack_evans_james', + 'vinet', + 'tait', + 'birch_euler', + 'pourier_tarantola', + 'birch_lagrange', + 'birch_murnaghan', + 'murnaghan', + 'voigt_average', + 'reuss_average', + 'voigt_reuss_hill_average', + ), + description='Describes the methodology for obtaining the value.', + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + value = Quantity( + type=np.float64, + description='Bulk modulus value.', + unit='pascal', + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class ShearModulus(MSection): + m_def = Section( + description=""" + Contains shear modulus values calculated with different methodologies. + """, + ) + type = Quantity( + type=MEnum( + 'voigt_average', + 'reuss_average', + 'voigt_reuss_hill_average', + ), + description='Describes the methodology for obtaining the value.', + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + value = Quantity( + type=np.float64, + description='Shear modulus value.', + unit='pascal', + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class GeometryOptimization(MSection): + m_def = Section( + description=""" + Geometry optimization results and settings. + """, + ) + if runschema: + trajectory = Quantity( + type=runschema.calculation.Calculation, + shape=['0..*'], + description=""" + List of references to each section_single_configuration_calculation in + the optimization trajectory. + """, + ) + system_optimized = Quantity( + type=runschema.system.System, + description=""" + Contains the optimized geometry that is the result of a geometry optimization. + """, + ) + if simulationworkflowschema: + energies = Quantity( + type=simulationworkflowschema.geometry_optimization.GeometryOptimizationResults.energies, + description=""" + List of energy_total values gathered from the single configuration + calculations that are a part of the optimization trajectory. + """, + ) + type = simulationworkflowschema.geometry_optimization.GeometryOptimization.name.m_copy() + convergence_tolerance_energy_difference = simulationworkflowschema.geometry_optimization.GeometryOptimizationMethod.convergence_tolerance_energy_difference.m_copy() + convergence_tolerance_energy_difference.m_annotations['elasticsearch'] = ( + Elasticsearch(material_entry_type) + ) + convergence_tolerance_force_maximum = simulationworkflowschema.geometry_optimization.GeometryOptimizationMethod.convergence_tolerance_force_maximum.m_copy() + convergence_tolerance_force_maximum.m_annotations['elasticsearch'] = ( + Elasticsearch(material_entry_type) + ) + final_force_maximum = simulationworkflowschema.geometry_optimization.GeometryOptimizationResults.final_force_maximum.m_copy() + final_force_maximum.m_annotations['elasticsearch'] = Elasticsearch( + material_entry_type + ) + final_energy_difference = simulationworkflowschema.geometry_optimization.GeometryOptimizationResults.final_energy_difference.m_copy() + final_energy_difference.m_annotations['elasticsearch'] = Elasticsearch( + material_entry_type + ) + final_displacement_maximum = simulationworkflowschema.geometry_optimization.GeometryOptimizationResults.final_displacement_maximum.m_copy() + final_displacement_maximum.m_annotations['elasticsearch'] = Elasticsearch( + material_entry_type + ) + + +class MechanicalProperties(MSection): + m_def = Section( + description=""" + Mechanical properties. + """, + ) + energy_volume_curve = SubSection(sub_section=EnergyVolumeCurve.m_def, repeats=True) + bulk_modulus = SubSection( + sub_section=BulkModulus.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + shear_modulus = SubSection( + sub_section=ShearModulus.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + + +class DensityCharge(MSection): + m_def = Section( + description=""" + Contains the charge density. + """, + a_h5web=H5WebAnnotation(signal='value_hdf5'), + ) + if runschema: + value_hdf5 = Quantity(type=Reference(runschema.calculation.Density.value_hdf5)) + + +class ElectricFieldGradient(MSection): # ? why is this in results + m_def = Section( + description=""" + Base class for the electric field gradient information. This section is relevant + for NMR and describes the potential generated by the nuclei in the system. + """, + ) + if runschema: + contribution = runschema.calculation.ElectricFieldGradient.contribution.m_copy() + value = Quantity(type=runschema.calculation.ElectricFieldGradient.value) + + +class ElectronicProperties(MSection): + m_def = Section( + description=""" + Electronic properties. + """, + ) + band_gap = SubSection( + sub_section=BandGap.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + dos_electronic = SubSection( + sub_section=DOSElectronic.m_def, + repeats=True, + ) + dos_electronic_new = SubSection( + sub_section=DOSElectronicNew.m_def, + repeats=True, + ) + band_structure_electronic = SubSection( + sub_section=BandStructureElectronic.m_def, + repeats=True, + ) + greens_functions_electronic = SubSection( + sub_section=GreensFunctionsElectronic.m_def, + repeats=True, + ) + density_charge = SubSection( + sub_section=DensityCharge.m_def, + repeats=True, + ) + electric_field_gradient = SubSection( + sub_section=ElectricFieldGradient.m_def, + repeats=True, + ) + + +class MagneticShielding(MSection): + m_def = Section( + description=""" + Base class for the atomic magnetic shielding information. + """, + ) + if runschema: + value = Quantity(type=runschema.calculation.MagneticShielding.value) + + +class SpinSpinCoupling(SourceInformation): + m_def = Section( + description=""" + Base class for the spin-spin coupling information. + """, + ) + if runschema: + contribution = runschema.calculation.SpinSpinCoupling.contribution.m_copy() + value = Quantity(type=runschema.calculation.SpinSpinCoupling.value) + reduced_value = Quantity( + type=runschema.calculation.SpinSpinCoupling.reduced_value + ) + + +class MagneticSusceptibility(SourceInformation): + m_def = Section( + description=""" + Base class for the magnetic susceptibility information. + """, + ) + if runschema: + scale_dimension = ( + runschema.calculation.MagneticSusceptibility.scale_dimension.m_copy() + ) + value = Quantity(type=runschema.calculation.MagneticSusceptibility.value) + + +class MagneticProperties(MSection): + m_def = Section( + description=""" + Magnetic properties. + """, + ) + magnetic_shielding = SubSection(sub_section=MagneticShielding.m_def, repeats=True) + spin_spin_coupling = SubSection(sub_section=SpinSpinCoupling.m_def, repeats=True) + magnetic_susceptibility = SubSection( + sub_section=MagneticSusceptibility.m_def, + repeats=True, + ) + + +class QuantityDynamic(MSection): + m_def = Section( + description=""" + Contains the values for a quantity at different times. + """ + ) + time = Quantity( + type=np.float64, + shape=[], + unit='second', + description=""" + The explicit times at which the values are evaluated. Provide either + this or time_step and time_start. + """, + ) + time_step = Quantity( + type=np.float64, + unit='second', + description=""" + The time step between successive evaluations. Provide either + this and time_start or the explicit times. + """, + ) + time_start = Quantity( + type=np.float64, + unit='second', + description=""" + The time at which the evaluation started. Provide either this and + time_step or the explicit times. + """, + ) + + +class VolumeDynamic(QuantityDynamic): + m_def = Section( + description=""" + Contains volume values evaluated at different times. + """ + ) + value = Quantity( + type=np.float64, + shape=[], + unit='m ** 3', + description=""" + The volume values. + """, + ) + + +class PressureDynamic(QuantityDynamic): + m_def = Section( + description=""" + Contains pressure values evaluated at different times. + """ + ) + value = Quantity( + type=np.float64, + shape=[], + unit='pascal', + description=""" + The pressure values. + """, + ) + + +class TemperatureDynamic(QuantityDynamic): + m_def = Section( + description=""" + Contains temperature values evaluated at different times. + """ + ) + value = Quantity( + type=np.float64, + shape=[], + unit='kelvin', + description=""" + The temperature value. + """, + ) + + +class EnergyDynamic(QuantityDynamic): + m_def = Section( + description=""" + Contains energy values evaluated at different times. + """ + ) + value = Quantity( + type=np.float64, + shape=[], + unit='joule', + description=""" + The energy values. + """, + ) + + +class Trajectory(MDPropertySection): + m_def = Section( + description=""" + Thermodynamic properties reported for an ensemble evolving in time. + """, + ) + temperature = SubSection(sub_section=TemperatureDynamic.m_def, repeats=False) + pressure = SubSection(sub_section=PressureDynamic.m_def, repeats=False) + volume = SubSection(sub_section=VolumeDynamic.m_def, repeats=False) + energy_potential = SubSection(sub_section=EnergyDynamic.m_def, repeats=False) + available_properties = Quantity( + type=MEnum('temperature', 'pressure', 'volume', 'energy_potential'), + shape=['0..*'], + description='Subset of the property names that are present in this trajectory.', + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class ThermodynamicProperties(MSection): + m_def = Section( + description=""" + Thermodynamic properties. + """, + ) + trajectory = SubSection( + sub_section=Trajectory.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + + +class RadiusOfGyration(QuantityDynamic, MDPropertySection): + m_def = Section( + description=""" + Contains Radius of Gyration values as a trajectory. + """, + ) + if runschema: + kind = runschema.calculation.RadiusOfGyration.kind.m_copy() + kind.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + label = runschema.calculation.RadiusOfGyrationValues.label.m_copy() + label.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + + atomsgroup_ref = ( + runschema.calculation.RadiusOfGyrationValues.atomsgroup_ref.m_copy() + ) + value = runschema.calculation.RadiusOfGyrationValues.value.m_copy() + + +class RadialDistributionFunction(MDPropertySection): + m_def = Section( + description=""" + Radial distribution function. + """, + ) + if simulationworkflowschema: + type = simulationworkflowschema.molecular_dynamics.RadialDistributionFunction.type.m_copy() + type.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + label = simulationworkflowschema.molecular_dynamics.RadialDistributionFunctionValues.label.m_copy() + label.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + bins = simulationworkflowschema.molecular_dynamics.RadialDistributionFunctionValues.bins.m_copy() + n_bins = simulationworkflowschema.molecular_dynamics.RadialDistributionFunctionValues.n_bins.m_copy() + value = simulationworkflowschema.molecular_dynamics.RadialDistributionFunctionValues.value.m_copy() + frame_start = simulationworkflowschema.molecular_dynamics.RadialDistributionFunctionValues.frame_start.m_copy() + frame_end = simulationworkflowschema.molecular_dynamics.RadialDistributionFunctionValues.frame_end.m_copy() + + +class DiffractionPattern(MSection): + m_def = Section( + description=""" + Diffraction pattern. + """, + ) + incident_beam_wavelength = Quantity( + links=[ + 'https://manual.nexusformat.org/classes/base_classes/NXbeam.html#nxbeam-incident-wavelength-field' + ], + description=""" + The wavelength of the incident beam. + """, + type=np.float64, + unit='m', + a_elasticsearch=Elasticsearch(material_entry_type), + ) + two_theta_angles = Quantity( + # type=Dos.energies, + type=np.float64, # TODO convert to reference when schema is in place + unit='degree', + shape=['*'], + description=""" + Array containing the set of 2-theta angles. + """, + ) + intensity = Quantity( + # type=DosValues, + type=np.float64, # TODO convert to reference when schema is in place + shape=['*'], + description=""" + Array containing the set of intensities. + """, + ) + q_vector = Quantity( + type=np.dtype(np.float64), + shape=['*'], + unit='meter**(-1)', + description='The scattering vector *Q*.', + ) + + +class StructuralProperties(MSection): + m_def = Section( + description=""" + Structural properties. + """, + ) + radial_distribution_function = SubSection( + sub_section=RadialDistributionFunction.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + radius_of_gyration = SubSection( + sub_section=RadiusOfGyration.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + diffraction_pattern = SubSection( + sub_section=DiffractionPattern.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + + +class MeanSquaredDisplacement(MDPropertySection): + m_def = Section( + description=""" + Mean Squared Displacements. + """, + ) + if simulationworkflowschema: + type = simulationworkflowschema.molecular_dynamics.MeanSquaredDisplacement.type.m_copy() + type.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + direction = simulationworkflowschema.molecular_dynamics.MeanSquaredDisplacement.direction.m_copy() + error_type = simulationworkflowschema.molecular_dynamics.MeanSquaredDisplacement.error_type.m_copy() + label = simulationworkflowschema.molecular_dynamics.MeanSquaredDisplacementValues.label.m_copy() + label.m_annotations['elasticsearch'] = [ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + n_times = simulationworkflowschema.molecular_dynamics.MeanSquaredDisplacementValues.n_times.m_copy() + times = simulationworkflowschema.molecular_dynamics.MeanSquaredDisplacementValues.times.m_copy() + value = simulationworkflowschema.molecular_dynamics.MeanSquaredDisplacementValues.value.m_copy() + errors = simulationworkflowschema.molecular_dynamics.MeanSquaredDisplacementValues.errors.m_copy() + + diffusion_constant_value = simulationworkflowschema.molecular_dynamics.DiffusionConstantValues.value.m_copy() + diffusion_constant_error_type = simulationworkflowschema.molecular_dynamics.DiffusionConstantValues.error_type.m_copy() + diffusion_constant_errors = simulationworkflowschema.molecular_dynamics.DiffusionConstantValues.errors.m_copy() + + +class DynamicalProperties(MSection): + m_def = Section( + description=""" + Dynamical properties. + """, + ) + mean_squared_displacement = SubSection( + sub_section=MeanSquaredDisplacement.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + + +class SolarCell(MSection): + m_def = Section( + description=""" + Properties of solar cells. + """ + ) + efficiency = Quantity( + type=np.float64, + shape=[], + description=""" + Power conversion effciency of a solar cell in percentage %. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + fill_factor = Quantity( + type=np.float64, + shape=[], + description=""" + Fill factor of a solar cell in absolute values (from 0 to 1). + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + open_circuit_voltage = Quantity( + type=np.float64, + unit='V', + shape=[], + description=""" + Open circuit voltage of a solar cell. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + short_circuit_current_density = Quantity( + type=np.float64, + unit='A / m**2', + shape=[], + description=""" + Short circuit current density of a solar cell. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + illumination_intensity = Quantity( + type=np.float64, + unit=('W/m**2'), + shape=[], + description=""" + The light intensity during the IV measurement. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + device_area = Quantity( + type=np.float64, + unit=('m**2'), + shape=[], + description=""" + The total area of the cell during IV and stability measurements under illumination. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + device_architecture = Quantity( + type=str, + description=""" + Device architecture of the solar cell. Examples are: + `pn-Heterojunction`, `pin`, `nip`, ... + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + device_stack = Quantity( + type=str, + shape=['0..*'], + description=""" + Layers of the entire device. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + absorber = Quantity( + type=str, + shape=['0..*'], + description=""" + Absorber layers used in the solar cell. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + absorber_fabrication = Quantity( + type=str, + shape=['0..*'], + description=""" + Technique describing the fabrication of the absorber layer. Examples are: + `Spin-coating`, `Evaporation`, `Doctor blading`, ... + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + electron_transport_layer = Quantity( + type=str, + shape=['0..*'], + description=""" + Electron selective contact layers used in the solar cell. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + hole_transport_layer = Quantity( + type=str, + shape=['0..*'], + description=""" + Hole selective contact layers used in the solar cell. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + substrate = Quantity( + type=str, + shape=['0..*'], + description=""" + Substrate layers used in the solar cell. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + back_contact = Quantity( + type=str, + shape=['0..*'], + description=""" + Back contact layers used in the solar cell. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + +class OptoelectronicProperties(MSection): + m_def = Section( + description=""" + Optoelectronic properties. + """ + ) + solar_cell = SubSection(sub_section=SolarCell.m_def, repeats=False) + + +class Reagent(MSection): + m_def = Section( + description=""" + A participant in a catalytic reaction + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0007005'], + label_quantity='name', + ) + name = Quantity( + type=str, + shape=[], + description=""" + IUPAC name of the reagent. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + mole_fraction_in = Quantity( + type=np.float64, + shape=['*'], + description=""" + Amount fraction or mole fraction of the reagent in the initial reaction mixture. + Should be a value between 0 and 1. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + links=['https://doi.org/10.1351/goldbook.A00296'], + ) + mole_fraction_out = Quantity( + type=np.float64, + shape=['*'], + description=""" + Amount or mole fraction of the reagent after passing the reactor or at a specified + reaction time. Should be a value between 0 and 1. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class Reactant(Reagent): + m_def = Section( + description=""" + A reactant in a catalytic test reaction. A reactant + is identified by having a conversion. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0000101'], + label_quantity='name', + ) + conversion = Quantity( + type=np.float64, + shape=['*'], + description=""" + Conversion of the reactant, in %. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0005002'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class Product(Reagent): + m_def = Section( + description=""" + A product of a catalytic reaction. A product here is usually identified by having + a selectivity, or a fraction_out but no/zero fraction_in. + """, + label_quantity='name', + ) + name = Quantity( + type=str, + shape=[], + description=""" + Name of the product, preferably the IUPAC name. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + selectivity = Quantity( + type=np.float64, + shape=['*'], + description=""" + Selectivity of the product, in %. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0000125'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + space_time_yield = Quantity( + type=np.float64, + shape=['*'], + unit='1/s', + description=""" + Space-time-yield of the product, in mass product per mass catalyst per time. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0005006'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class Rate(MSection): + m_def = Section( + description=""" + Section bundling multiple representations of catalytic reaction rates. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0007024'], + label_quantity='name', + ) + name = Quantity( + type=str, + shape=[], + description=""" + IUPAC name of the reagent whose rate is captured. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + reaction_rate = Quantity( + type=np.float64, + shape=['*'], + description=""" + The rate of the number of reactant or product molecules converted/produced, + per mass of total catalyst, per time. + """, + unit='mol/(g*s)', + links=['https://w3id.org/nfdi4cat/voc4cat_0007024'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + specific_mass_rate = Quantity( + type=np.float64, + shape=['*'], + description=""" + The specific rate of the reactant, per mass of active catalyst component + (e.g. metal). + """, + unit='mol/(g*s)', + links=['https://w3id.org/nfdi4cat/voc4cat_0007025'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + specific_surface_area_rate = Quantity( + type=np.float64, + shape=['*'], + description=""" + The specific rate of the reactant, per surface area of active catalyst. + """, + unit='mol/(m**2*s)', + links=['https://w3id.org/nfdi4cat/voc4cat_0007025'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + rate = Quantity( + type=np.float64, + shape=['*'], + unit='g/g/s', + description=""" + The rate calculated from the mass of reactant or product converted/produced, + per total catalyst mass per time. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0007024'], + ) + turnover_frequency = Quantity( + type=np.float64, + shape=['*'], + description=""" + The turnover frequency, calculated from mol of reactant or product per + number of sites over time. + """, + unit='1/s', + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class ReactionConditions(MSection): + m_def = Section( + description=""" + Conditions under which a catalytic test reaction was performed. + """, + # links=['https://w3id.org/nfdi4cat/voc4cat_0007037'], + ) + + temperature = Quantity( + type=np.float64, + shape=['*'], + unit='K', + description=""" + The reaction temperature(s) in the catalytic reactor during a chemical reaction. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0007032'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + pressure = Quantity( + type=np.float64, + shape=['*'], + unit='Pa', + description=""" + The pressure during the catalytic test reaction. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0000118'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + weight_hourly_space_velocity = Quantity( + type=np.float64, + shape=['*'], + unit='(ml/g/s)', + description=""" + The weight hourly space velocity in 1/time (gas flow per catalyst mass). + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + gas_hourly_space_velocity = Quantity( + type=np.float64, + shape=['*'], + unit='(s)^-1', + description=""" + The gas hourly space velocity in 1/time (gas flow per catalyst volume). + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0007023'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + flow_rate = Quantity( + type=np.float64, + shape=['*'], + unit='m^3/s', + description=""" + The volumetric gas flow in volume per time. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0000162'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + time_on_stream = Quantity( + type=np.float64, + shape=['*'], + unit='s', + description=""" + The time on stream of the catalyst in the catalytic reaction. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class ReactionStep(MSection): + m_def = Section( + description=""" + Properties of single steps of a catalytic reaction mechanism. + """, + # links=['https://w3id.org/nfdi4cat/voc4cat_0007038'], + ) + + initial_states = Quantity( + type=str, + shape=['*'], + description=""" + The names of reactants of the reaction or elementary step. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + final_states = Quantity( + type=str, + shape=['*'], + description=""" + The names of products of the reaction or elementary step. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + reaction_enthalpy = Quantity( + type=np.float64, + shape=[], + unit='joule', + description=""" + The reaction enthalpy of the reaction or reaction step. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + activation_energy = Quantity( + type=np.float64, + shape=[], + unit='joule', + description=""" + The (apparent) activation energy of the catalyzed reaction or reaction step. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class Reaction(MSection): + m_def = Section( + description=""" + A collection of specifications and properties of a full catalytic reaction. + This may include reaction conditions, results and mechanistic aspects of a reaction. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0005007'], + ) + name = Quantity( + type=str, + shape=[], + description=""" + Name of the catalytic test reaction. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0007009'], + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + type = Quantity( + type=str, + shape=[], + description=""" + Classification of the catalytic test reaction such as Oxidation, Hydrogenation, + Isomerization, Coupling... + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0007010'], + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + reactants = SubSection( + sub_section=Reactant.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + + products = SubSection( + sub_section=Product.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + + rates = SubSection( + sub_section=Rate.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type, nested=True), + ) + + reaction_conditions = SubSection( + sub_section=ReactionConditions.m_def, + repeats=False, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + reaction_mechanism = SubSection( + sub_section=ReactionStep.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class Catalyst(MSection): + m_def = Section( + description=""" + Properties of a heterogeneous catalyst. + """ + ) + + catalyst_name = Quantity( + type=str, + shape=[], + description=""" + Custom name of catalyst. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + preparation_method = Quantity( + type=str, + shape=[], + description=""" + The main preparation method of the catalyst sample. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0007016'], + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + catalyst_type = Quantity( + type=str, + shape=['*'], + description=""" + The type of catalyst, wether metal or oxide, model, bulk, supported, ect. + Multiple values can apply. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0007014'], + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + support = Quantity( + type=str, + shape=[], + description=""" + The support material of the catalyst (if any). + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0007034'], + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + characterization_methods = Quantity( + type=str, + shape=['*'], + description=""" + A list of methods used to characterize the catalyst sample. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0000066'], + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + surface_area = Quantity( + type=np.float64, + shape=[], + unit=('m**2/g'), + description=""" + The surface area per catalyst mass. + """, + links=['https://w3id.org/nfdi4cat/voc4cat_0000013'], + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class CatalyticProperties(MSection): + m_def = Section( + description=""" + Properties relating to catalysis. + """ + ) + reaction = SubSection(sub_section=Reaction.m_def, repeats=False) + catalyst = SubSection(sub_section=Catalyst.m_def, repeats=False) + + +class EELSInstrument(MSection): + m_def = Section( + description=""" + Base class for an EELS instrument. + """, + ) + detector_type = Quantity( + type=str, + description=""" + Detector type. + """, + ) + max_energy = Quantity( + type=np.float64, + unit='joule', + description=""" + Maximum energy of the detector. + """, + ) + min_energy = Quantity( + type=np.float64, + unit='joule', + description=""" + Minimum energy of the detector. + """, + ) + guntype = Quantity( + type=str, + description=""" + Gun type of the detector. + """, + ) + beam_energy = Quantity( + type=np.float64, + unit='volt', + description=""" + Incoming beam energy. + """, + ) + beam_current = Quantity( + type=str, + description=""" + Incoming beam current. + """, + ) + resolution = Quantity( + type=np.float64, + unit='joule', + description=""" + Energy resolution of the detector. + """, + ) + step_size = Quantity( + type=str, + description=""" + Step size for axes in units of energy / pixel. + """, + ) + acquisition_mode = Quantity( + type=str, + description=""" + Acquisition mode for the counts in the detector. + """, + ) + dark_current = Quantity( + type=bool, + description=""" + Is dark current or noise to be substract included in the output? + """, + ) + + +class EELSMethodology(MSection): + m_def = Section( + description=""" + Base class for the EELS methodology. + """, + ) + detector_type = EELSInstrument.detector_type.m_copy( + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ] + ) + resolution = EELSInstrument.resolution.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ) + max_energy = EELSInstrument.max_energy.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ) + min_energy = EELSInstrument.min_energy.m_copy( + a_elasticsearch=[Elasticsearch(material_entry_type)] + ) + + +class SpectraProvenance(ProvenanceTracker): + m_def = Section( + description=""" + Contains provenance information (mainly the methodology section) for spectra properties + derived from an experiment or a calculation. + """, + ) + eels = SubSection( + sub_section=EELSMethodology.m_def, + ) + if runschema: + electronic_structure = SubSection( + sub_section=runschema.calculation.ElectronicStructureProvenance.m_def, + repeats=True, + ) + + +class Spectra(MSection): + m_def = Section( + description=""" + Base class for Spectra calculation information as obtained from an experiment or a computation. + """, + ) + type = Quantity( + type=MEnum( + 'EELS', + 'XAS', + 'XANES', + 'EXAFS', + 'XES', + 'XPS', + 'RXIS', + 'Polarizability', + 'Dielectric function', + config.services.unavailable_value, + ), + description=""" + Identifier for the methodology done to obtain the spectra data: EELS, XAS, XPS, etc. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + label = Quantity( # TODO fix Spectra to inherit from SourceInformation + type=MEnum('computation', 'experiment'), + description=""" + Identifier for the source of the spectra data, either 'computation' or 'experiment'. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + n_energies = Quantity( + type=np.int32, + description=""" + Number of excitation energies. + """, + ) + energies = Quantity( + type=np.float64, + shape=['n_energies'], + unit='joule', + description=""" + Excitation energies for which the spectra is obtained. + """, + ) + intensities = Quantity( + type=np.float64, + shape=['n_energies'], + description=""" + Intensitites obtained at each excitation energy. This can be computationally calculated, + or electron counts coming from an experiment. In arbitrary units. + """, + ) + intensities_units = Quantity( + type=str, + description=""" + Units in which the intensities of the spectra are returned. It can be `F/m` as for + the dielectric constant, or `counts` for the data of a CCD device. + """, + ) + provenance = SubSection(sub_section=SpectraProvenance.m_def) + + +class SpectroscopicProperties(MSection): + m_def = Section( + description=""" + Spectroscopic properties. + """, + ) + spectra = SubSection( + sub_section=Spectra.m_def, + repeats=True, + a_elasticsearch=Elasticsearch(material_type, nested=True), + ) + + +class Properties(MSection): + m_def = Section( + description=""" + Contains the physical properties that have been calculated or used in + this entry. + """ + ) + structural = SubSection(sub_section=StructuralProperties.m_def, repeats=False) + dynamical = SubSection(sub_section=DynamicalProperties.m_def, repeats=False) + structures = SubSection(sub_section=Structures.m_def, repeats=False) + vibrational = SubSection(sub_section=VibrationalProperties.m_def, repeats=False) + electronic = SubSection(sub_section=ElectronicProperties.m_def, repeats=False) + magnetic = SubSection(sub_section=MagneticProperties.m_def, repeats=False) + optoelectronic = SubSection( + sub_section=OptoelectronicProperties.m_def, repeats=False + ) + catalytic = SubSection(sub_section=CatalyticProperties.m_def, repeats=False) + mechanical = SubSection(sub_section=MechanicalProperties.m_def, repeats=False) + thermodynamic = SubSection(sub_section=ThermodynamicProperties.m_def, repeats=False) + spectroscopic = SubSection(sub_section=SpectroscopicProperties.m_def, repeats=False) + geometry_optimization = SubSection( + sub_section=GeometryOptimization.m_def, repeats=False + ) + + n_calculations = Quantity( + type=int, + description=""" + The number of performed single configuration calculations.' + """, + a_elasticsearch=Elasticsearch( + material_entry_type, metrics=dict(n_calculations='sum') + ), + ) + available_properties = Quantity( + type=str, + default=[], + derived=lambda a: available_properties(a), + shape=['0..*'], + description='Subset of the property names that are present in this entry.', + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + +class ELN(MSection): + sections = Quantity( + type=str, + shape=['*'], + description=""" + The type of sections used in entries to search for. By default these are the names + of the used section definitions. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + tags = Quantity( + type=str, + shape=['*'], + description=""" + Short tags that are useful to quickly search based on various + user defined criteria. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + names = Quantity( + type=str, + shape=['*'], + description=""" + Short human readable and descriptive names that appear in + ELN entries. + """, + a_elasticsearch=Elasticsearch(material_entry_type, mapping='text'), + ) + + descriptions = Quantity( + type=str, + shape=['*'], + description=""" + 'Human descriptions that appear in ELN entries. + """, + a_elasticsearch=Elasticsearch(material_entry_type, mapping='text'), + ) + + instruments = Quantity( + type=str, + shape=['*'], + description=""" + The name or type of instrument used in an activity, e.g. process or + measurement. + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + methods = Quantity( + type=str, + shape=['*'], + description=""" + The name or the applied method in an activity, e.g. process or measurement + """, + a_elasticsearch=Elasticsearch(material_entry_type), + ) + + lab_ids = Quantity( + type=str, + shape=['*'], + description=""" + The laboratory specific id for any item, e.g. sample, chemical, instrument. + """, + a_elasticsearch=[ + Elasticsearch(material_entry_type), + Elasticsearch(suggestion='default'), + ], + ) + + +class Results(MSection): + m_def = Section( + description=""" + Contains a summary of the entry contents. + """, + ) + material = SubSection(sub_section=Material.m_def, repeats=False) + method = SubSection(sub_section=Method.m_def, repeats=False) + properties = SubSection(sub_section=Properties.m_def, repeats=False) + eln = SubSection(sub_section=ELN.m_def, repeats=False) + + +m_package.__init_metainfo__() diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/yambo.py b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/yambo.py new file mode 100644 index 00000000..413a6b22 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/yambo.py @@ -0,0 +1,612 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. +# See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +import numpy as np # pylint: disable=unused-import +from nomad.metainfo import ( # pylint: disable=unused-import + MSection, + MCategory, + Category, + Package, + Quantity, + Section, + SubSection, + Reference, + JSON, +) + +import runschema.run # pylint: disable=unused-import +import runschema.calculation # pylint: disable=unused-import +import runschema.method # pylint: disable=unused-import +import runschema.system # pylint: disable=unused-import +from nomad.datamodel.results import Properties + +m_package = Package() + + +class x_yambo_io(MSection): + m_def = Section(validate=False) + + + x_yambo_parameters = Quantity( + type=JSON, + shape=[], + description=""" + """, + ) + + x_yambo_file = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + x_yambo_sn = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + +class x_yambo_parameters(MSection): + m_def = Section(validate=False) + + + x_yambo_simulation_cell = Quantity( + type=np.int32, + shape=[], + description=""" + direct lattice vectors + """, + ) + + x_yambo_alat_factors = Quantity( + type=np.int32, + shape=[], + description=""" + Alat factors + """, + ) + + x_yambo_bands = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_k_points = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_g_vectors = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_components = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_symmetries = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_spinor_components = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_spin_polarization = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_temperature = Quantity( + type=np.float64, + shape=[], + unit='joule', + description=""" + """, + ) + + x_yambo_electrons = Quantity( + type=np.float64, + shape=[], + description=""" + """, + ) + + x_yambo_wf_g_vectors = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_max_atoms_species = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_n_atom_species = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_exact_exchange_fraction_in_xc = Quantity( + type=np.float64, + shape=[], + description=""" + """, + ) + + x_yambo_exact_exchange_screening_in_xc = Quantity( + type=np.float64, + shape=[], + description=""" + """, + ) + + x_yambo_magnetic_symmetries = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + +class Program(runschema.run.Program): + m_def = Section(validate=False, extends_base_section=True) + + x_yambo_build = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + x_yambo_hash = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + +class Run(runschema.run.Run): + m_def = Section(validate=False, extends_base_section=True) + + x_yambo_job_string = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + x_yambo_cpu = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_threads = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_threads_tot = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_io_nodes = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_fragmented_io = Quantity( + type=bool, + shape=[], + description=""" + """, + ) + + x_yambo_fragmented_wfs = Quantity( + type=bool, + shape=[], + description=""" + """, + ) + + x_yambo_core_databases = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + x_yambo_additional_io = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + x_yambo_communications = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + x_yambo_input_file = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + x_yambo_report_file = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + x_yambo_verbose_log_report = Quantity( + type=bool, + shape=[], + description=""" + """, + ) + + x_yambo_precision = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + x_yambo_log_files = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + x_yambo_input = SubSection(sub_section=x_yambo_io.m_def, repeats=False) + + +class x_yambo_local_xc_nonlocal_fock_bandenergies(runschema.calculation.BandEnergies): + m_def = Section(validate=False) + + x_yambo_sx = Quantity( + type=np.float64, + shape=['n_spin_channels', 'n_kpoints', 'n_bands'], + unit='joule', + description=""" + """, + ) + + x_yambo_vxc = Quantity( + type=np.float64, + shape=['n_spin_channels', 'n_kpoints', 'n_bands'], + unit='joule', + description=""" + """, + ) + + +class x_yambo_bare_xc_bandenergies(runschema.calculation.BandEnergies): + m_def = Section(validate=False) + + x_yambo_dft = Quantity( + type=np.float64, + shape=['n_spin_channels', 'n_kpoints', 'n_bands'], + unit='joule', + description=""" + """, + ) + + x_yambo_hf = Quantity( + type=np.float64, + shape=['n_spin_channels', 'n_kpoints', 'n_bands'], + unit='joule', + description=""" + """, + ) + + + + + + + + +class Calculation(runschema.calculation.Calculation): + m_def = Section(validate=False, extends_base_section=True) + + x_yambo_electronic_temperature = Quantity( + type=np.float64, + shape=[], + unit='kelvin', + description=""" + """, + ) + + x_yambo_bosonic_temperature = Quantity( + type=np.float64, + shape=[], + unit='kelvin', + description=""" + """, + ) + + x_yambo_finite_temperature_mode = Quantity( + type=bool, + shape=[], + description=""" + """, + ) + + x_yambo_electronic_density = Quantity( + type=np.float64, + shape=[], + # unit='1/cm**3', + description=""" + """, + ) + + x_yambo_filled_bands = Quantity( + type=np.int32, + shape=[2], + description=""" + """, + ) + + x_yambo_empty_bands = Quantity( + type=np.int32, + shape=[2], + description=""" + """, + ) + + x_yambo_indirect_gaps = Quantity( + type=np.float64, + shape=[2], + unit='joule', + description=""" + """, + ) + + x_yambo_direct_gaps = Quantity( + type=np.float64, + shape=[2], + unit='joule', + description=""" + """, + ) + + x_yambo_indirect_gap = Quantity( + type=np.float64, + shape=[], + unit='joule', + description=""" + """, + ) + + x_yambo_direct_gap = Quantity( + type=np.float64, + shape=[], + unit='joule', + description=""" + """, + ) + + x_yambo_direct_gap_k_point = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_indirect_gap_k_points = Quantity( + type=np.int32, + shape=[2], + description=""" + """, + ) + + + x_yambo_sp_type = Quantity( + type=str, + shape=[], + description=""" + """, + ) + + + x_yambo_local_xc_nonlocal_fock_bandenergies = SubSection( + sub_section=x_yambo_local_xc_nonlocal_fock_bandenergies.m_def, repeats=True + ) + + x_yambo_bare_xc_bandenergies = SubSection( + sub_section=x_yambo_bare_xc_bandenergies.m_def, repeats=True + ) + + + + +class x_yambo_dynamic_dielectric_matrix_fragment(MSection): + m_def = Section(validate=False) + + x_yambo_FREQ_PARS_sec_iq = Quantity( + type=np.float64, + shape=[1], + description=""" + """, + ) + + x_yambo_FREQ_sec_iq = Quantity( + type=np.float64, + shape=[2, 2], + description=""" + """, + ) + + x_yambo_matrix_size = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_X_Q = Quantity( + type=np.float64, + shape=[2, 'x_yambo_matrix_size', 'x_yambo_matrix_size', 2], + description=""" + """, + ) + + +class x_yambo_module(MSection): + m_def = Section(validate=False) + + x_yambo_mesh_size = Quantity( + type=np.int32, + shape=[3], + description=""" + """, + ) + + x_yambo_input = SubSection(sub_section=x_yambo_io.m_def, repeats=True) + + x_yambo_output = SubSection(sub_section=x_yambo_io.m_def, repeats=True) + + +class x_yambo_dynamic_dielectric_matrix(x_yambo_module): + m_def = Section(validate=False) + + x_yambo_fragment = SubSection( + sub_section=x_yambo_dynamic_dielectric_matrix_fragment.m_def, repeats=True + ) + + +class x_yambo_local_xc_nonlocal_fock(x_yambo_module): + m_def = Section(validate=False) + + x_yambo_plane_waves_vxc = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + x_yambo_plane_waves_exs = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + +class x_yambo_bare_xc(x_yambo_module): + m_def = Section(validate=False) + + x_yambo_plane_waves_exs = Quantity( + type=np.int32, + shape=[], + description=""" + """, + ) + + +class x_yambo_dipoles(x_yambo_module): + m_def = Section(validate=False) + + +class x_yambo_dyson(x_yambo_module): + m_def = Section(validate=False) + + x_yambo_bands_range = Quantity( + type=np.int32, + shape=[2], + description=""" + """, + ) + + x_yambo_g_damping = Quantity( + type=np.float64, + shape=[], + description=""" + """, + ) + + +class x_yambo_transferred_momenta(x_yambo_module): + m_def = Section(validate=False) + + +class Method(runschema.method.Method): + m_def = Section(validate=False, extends_base_section=True) + + x_yambo_transferred_momenta = SubSection( + sub_section=x_yambo_transferred_momenta.m_def, repeats=True + ) + + x_yambo_dynamic_dielectric_matrix = SubSection( + sub_section=x_yambo_dynamic_dielectric_matrix.m_def, repeats=True + ) + + x_yambo_local_xc_nonlocal_fock = SubSection( + sub_section=x_yambo_local_xc_nonlocal_fock.m_def, repeats=True + ) + + x_yambo_bare_xc = SubSection(sub_section=x_yambo_bare_xc.m_def, repeats=True) + + x_yambo_dipoles = SubSection(sub_section=x_yambo_dipoles.m_def, repeats=True) + + x_yambo_dyson = SubSection(sub_section=x_yambo_dyson.m_def, repeats=True) From fb8df2b8833aa51050be855b3531c23821edb6f7 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Mon, 14 Jul 2025 16:17:07 +0200 Subject: [PATCH 31/33] Delete unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/Spectra_plotting_EMvers_forgithubrepo.ipynb --- 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parmed\n", - "Installing collected packages: typish, toposort, pytz, py-spy, mpmath, kaleido, hjson, bitarray, async-property, aniso8601, zipp, wrapt, urllib3, unidecode, uncertainties, tzdata, typing-inspection, tqdm, threadpoolctl, tenacity, tabulate, sympy, ruamel.yaml.clib, python-magic, pyparsing, pyinstrument, pydantic-core, pyasn1, pint, pillow, parmed, palettable, orjson, numpy, networkx, mda-xdrlib, lxml, latexcodec, kiwisolver, joblib, jmespath, fonttools, et-xmlfile, docstring-parser, deprecation, cycler, click, cachetools, annotated-types, aiofiles, spglib, scipy, ruamel.yaml, requests, pyedr, pydantic, pybtex, pyasn1-modules, plotly, pandas, openpyxl, nptyping, lxml-html-clean, importlib-metadata, httpx, h5py, elasticsearch, cryptography, contourpy, xarray, scikit-learn, rfc3161ng, requests-toolbelt, panedr, monty, matplotlib, jwcrypto, elasticsearch-dsl, python-keycloak, pymatgen, ase, matid, nomad-lab\n", - " Attempting uninstall: urllib3\n", - " Found existing 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matplotlib-3.10.1 mda-xdrlib-0.2.0 monty-2025.3.3 mpmath-1.3.0 networkx-3.4.2 nomad-lab-1.3.15 nptyping-1.4.4 numpy-1.26.4 openpyxl-3.1.5 orjson-3.10.18 palettable-3.3.3 pandas-2.2.3 panedr-0.8.0 parmed-4.3.0 pillow-11.2.1 pint-0.17 plotly-5.24.1 py-spy-0.4.0 pyasn1-0.6.1 pyasn1-modules-0.4.2 pybtex-0.24.0 pydantic-2.11.4 pydantic-core-2.33.2 pyedr-0.8.0 pyinstrument-5.0.1 pymatgen-2024.5.1 pyparsing-3.2.3 python-keycloak-5.5.0 python-magic-0.4.24 pytz-2025.2 requests-2.31.0 requests-toolbelt-1.0.0 rfc3161ng-2.1.3 ruamel.yaml-0.18.10 ruamel.yaml.clib-0.2.12 scikit-learn-1.6.1 scipy-1.15.2 spglib-2.6.0 sympy-1.14.0 tabulate-0.9.0 tenacity-9.1.2 threadpoolctl-3.6.0 toposort-1.10 tqdm-4.67.1 typing-inspection-0.4.0 typish-1.9.3 tzdata-2025.2 uncertainties-3.2.3 unidecode-1.3.2 urllib3-1.26.20 wrapt-1.17.2 xarray-2025.4.0 zipp-3.21.0\n", - "Note: you may need to restart the kernel to use updated packages.\n" - ] - } - ], - "source": [ - "pip install nomad-lab\n" - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "id": "360e9926-3161-48f3-91ec-caf056aed47c", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "header E/ev[1] ALPHA-Im[2] ALPHA-Re[3] ALPHAo-Im[4] ALPHAo-Re[5]\n" - ] - }, - { - "data": { - "image/png": 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", - "text/plain": [ - "
" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "#SECOND VERSION\n", - "import numpy as np\n", - "import re\n", - "from nomad.units import ureg \n", - "from nomad.datamodel.metainfo.simulation.calculation import Spectra\n", - "import matplotlib.pyplot as plt\n", - "\n", - "file_path = r\"o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse\"\n", - "re_f = r'-?\\d+\\.\\d+(?:[eE][+-]?\\d+)?'\n", - "\n", - "with open(file_path, 'r') as file:\n", - " reading_output_file = file.read()\n", - "\n", - "output_spectra = r'E/ev\\[1\\].*?Im\\[2\\].*?Re\\[3\\](.*?Im\\[4\\].*?Re\\[5\\])?'\n", - "header_match = re.search(output_spectra, reading_output_file)\n", - "\n", - "if header_match:\n", - " header = header_match.group(0)\n", - " print('header', header)\n", - " \n", - " has_5_columns = bool(header_match.group(1)) \n", - "\n", - " header_position = header_match.end()\n", - " data_text = reading_output_file[header_position:]\n", - " \n", - " if has_5_columns:\n", - " data_pattern = rf'\\s*({re_f})\\s+({re_f})\\s+({re_f})\\s+({re_f})\\s+({re_f})'\n", - " else:\n", - " data_pattern = rf'\\s*({re_f})\\s+({re_f})\\s+({re_f})'\n", - " \n", - " matches = re.finditer(data_pattern, data_text, re.MULTILINE)\n", - "\n", - " all_data = []\n", - " for match in matches:\n", - " row = [float(match.group(i)) for i in range(1, match.lastindex + 1)]\n", - " all_data.append(row)\n", - " \n", - " all_data = np.array(all_data)\n", - "\n", - " spectra = Spectra(\n", - " n_energies = all_data.shape[0],\n", - " excitation_energies = all_data[:, 0] * ureg.eV,\n", - " intensities = all_data[:, 1]\n", - " )\n", - "\n", - " plt.plot(\n", - " spectra.excitation_energies.magnitude,\n", - " spectra.intensities\n", - " )\n", - " plt.xlabel(\"Excitation energy (eV)\")\n", - " plt.ylabel(\"Intensity\")\n", - " plt.title(\"Spectra\")\n", - " plt.grid(True)\n", - " plt.show()\n", - "\n", - "else:\n", - " print(\"Header not found.\")\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "80d0767a-5074-462e-9fbe-ea43463b205e", - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.12.3" - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} From 2475958aa83d7b9f01813ed8735187ffc603748b Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Mon, 14 Jul 2025 16:17:19 +0200 Subject: [PATCH 32/33] Delete unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse --- ...o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse | 4121 ----------------- 1 file changed, 4121 deletions(-) delete mode 100644 unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse diff --git a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse deleted file mode 100644 index b4711adc..00000000 --- a/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse +++ /dev/null @@ -1,4121 +0,0 @@ -# -# __ __ _ __ __ ____ U ___ u -# \ \ / / U /"\ U u |" \/ "| u U | __") u \/"_ \/ -# \ V / \/ _ \/ \| |\/| |/ \| _ \/ | | | | -# U_|"|_u / ___ \ | | | | | |_) | .-,_| |_| | -# |_| /_/ \_\ |_| |_| |____/ \_)-\___/ -# .-,//|(_ \\ >> <<,-,,-. _|| \\_ \\ -# \_) (__) (__) (__) (./ \.) (__) (__) (__) -# -# -# Version 5.1.0 Revision 19888 Hash d3ddb0bb3 -# Branch is devel-dichroism -# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build -# http://www.yambo-code.org -# -# Polarizability ( -<> ) [volume @ Q(1): 0.999999975E-5 0.00000000 0.00000000 [q->0 direction] -# -# [GEN] GF Energies : Slater exchange(X)+Perdew & Wang(C) -# [GEN] Wavefunctions : Slater exchange(X)+Perdew & Wang(C) -# [GEN] Green`s Function : Retarded -# [GEN] Gauge : Length -# [GEN] [r,Vnl] included : yes -# -# DIP band range : 1 200 -# DIP band range limits : 200 1 -# DIP e/h energy range : -1.00000000 -1.00000000 [eV] -# RL vectors in the sum : 122685 -# [r,Vnl] included : yes -# Bands ordered : no -# Direct v evaluation : no -# Approach used : R-space x -# Dipoles computed : R V P -# Wavefunctions : Slater exchange(X)+Perdew & Wang(C) -# -# -# -# [K] Identifier : 4245 -# [K] Dimension : 2256 -# [K] Bands : 1 200 -# [K] Exchange res : yes -# [K] Correlation res : no -# [K] Kernel`s coupling : yes -# [K] Exchange cpl : yes -# [K] Correlation cpl : no -# [K] W interaction is bare : no -# [K] ALDA kernel in R-space : yes -# [K] RL vectors exchange : 122685 -# [K] E/h energy range : -1.00000000 -1.00000000 [eV] -# [K] Coupling range : 100.000000 100.000000 [o/o] -# -# Alpha is in a.u. of volume -# -# E/ev[1] ALPHA-Im[2] ALPHA-Re[3] ALPHAo-Im[4] ALPHAo-Re[5] -# - 0.00000000 -0.656836937E-5 17.2148304 0.00000000 54.6610031 - 0.250062509E-2 0.421063596E-4 17.2148361 0.138719348E-3 54.6609955 - 0.500125019E-2 0.907705107E-4 17.2148380 0.277411513E-3 54.6609955 - 0.750187552E-2 0.139449287E-3 17.2148457 0.416129275E-3 54.6610260 - 0.100025004E-1 0.188115082E-3 17.2148552 0.554818194E-3 54.6610451 - 0.125031248E-1 0.236791151E-3 17.2148666 0.693545968E-3 54.6610794 - 0.150037510E-1 0.285461807E-3 17.2148781 0.832231832E-3 54.6611328 - 0.175043754E-1 0.334140612E-3 17.2148933 0.970952329E-3 54.6611557 - 0.200050008E-1 0.382807455E-3 17.2149124 0.110964430E-2 54.6612129 - 0.225056242E-1 0.431488676E-3 17.2149353 0.124837295E-2 54.6612740 - 0.250062495E-1 0.480155286E-3 17.2149544 0.138706446E-2 54.6613388 - 0.275068767E-1 0.528839475E-3 17.2149830 0.152578647E-2 54.6614227 - 0.300075021E-1 0.577503699E-3 17.2150097 0.166448392E-2 54.6614876 - 0.325081274E-1 0.626184861E-3 17.2150402 0.180322165E-2 54.6615829 - 0.350087509E-1 0.674853916E-3 17.2150726 0.194192037E-2 54.6616783 - 0.375093743E-1 0.723539444E-3 17.2151089 0.208065356E-2 54.6617699 - 0.400100015E-1 0.772210944E-3 17.2151470 0.221935310E-2 54.6618690 - 0.425106250E-1 0.820895133E-3 17.2151871 0.235809595E-2 54.6619949 - 0.450112484E-1 0.869566109E-3 17.2152252 0.249679456E-2 54.6621208 - 0.475118756E-1 0.918253849E-3 17.2152748 0.263554277E-2 54.6622391 - 0.500124991E-1 0.966943393E-3 17.2153244 0.277428771E-2 54.6623840 - 0.525131263E-1 0.101561821E-2 17.2153721 0.291299797E-2 54.6625137 - 0.550137535E-1 0.106430484E-2 17.2154236 0.305175525E-2 54.6626587 - 0.575143732E-1 0.111298473E-2 17.2154808 0.319047249E-2 54.6628227 - 0.600150041E-1 0.116167264E-2 17.2155361 0.332922838E-2 54.6629906 - 0.625156239E-1 0.121035392E-2 17.2155991 0.346795167E-2 54.6631660 - 0.650162548E-1 0.125904463E-2 17.2156563 0.360671943E-2 54.6633415 - 0.675168708E-1 0.130772975E-2 17.2157230 0.374544482E-2 54.6635284 - 0.700175017E-1 0.135642663E-2 17.2157879 0.388421165E-2 54.6637039 - 0.725181252E-1 0.140510884E-2 17.2158623 0.402294612E-2 54.6639023 - 0.750187486E-1 0.145380781E-2 17.2159309 0.416172994E-2 54.6641083 - 0.775193721E-1 0.150249281E-2 17.2160053 0.430047372E-2 54.6643219 - 0.800200030E-1 0.155119877E-2 17.2160816 0.443925709E-2 54.6645508 - 0.825206265E-1 0.159988424E-2 17.2161579 0.457800739E-2 54.6647644 - 0.850212499E-1 0.164859043E-2 17.2162437 0.471680285E-2 54.6649933 - 0.875218809E-1 0.169728498E-2 17.2163239 0.485556526E-2 54.6652298 - 0.900224969E-1 0.174599222E-2 17.2164116 0.499436632E-2 54.6654739 - 0.925231278E-1 0.179470330E-2 17.2165012 0.513316924E-2 54.6657333 - 0.950237513E-1 0.184339914E-2 17.2165947 0.527194282E-2 54.6660004 - 0.975243747E-1 0.189211324E-2 17.2166843 0.541076437E-2 54.6662750 - 0.100024998 0.194081466E-2 17.2167797 0.554955285E-2 54.6665344 - 0.102525629 0.198953040E-2 17.2168770 0.568837253E-2 54.6668243 - 0.105026253 0.203823461E-2 17.2169857 0.582716567E-2 54.6671066 - 0.107526876 0.208695722E-2 17.2170849 0.596600864E-2 54.6674004 - 0.110027507 0.213566376E-2 17.2171917 0.610481249E-2 54.6677132 - 0.112528123 0.218438986E-2 17.2173023 0.624365732E-2 54.6680260 - 0.115028746 0.223310338E-2 17.2174129 0.638246676E-2 54.6683350 - 0.117529377 0.228183065E-2 17.2175236 0.652133115E-2 54.6686592 - 0.120030008 0.233054580E-2 17.2176418 0.666016340E-2 54.6689911 - 0.122530632 0.237928191E-2 17.2177601 0.679902686E-2 54.6693153 - 0.125031248 0.242800312E-2 17.2178802 0.693787029E-2 54.6696625 - 0.127531871 0.247674272E-2 17.2180023 0.707675703E-2 54.6700134 - 0.130032510 0.252547092E-2 17.2181263 0.721560791E-2 54.6703682 - 0.132533133 0.257421378E-2 17.2182560 0.735450396E-2 54.6707420 - 0.135033742 0.262294454E-2 17.2183857 0.749336602E-2 54.6711044 - 0.137534380 0.267168973E-2 17.2185192 0.763228023E-2 54.6714821 - 0.140035003 0.272044213E-2 17.2186527 0.777119864E-2 54.6718674 - 0.142535627 0.276917894E-2 17.2187920 0.791008119E-2 54.6722603 - 0.145036250 0.281793554E-2 17.2189312 0.804901216E-2 54.6726685 - 0.147536874 0.286668004E-2 17.2190723 0.818791240E-2 54.6730728 - 0.150037497 0.291544059E-2 17.2192173 0.832686201E-2 54.6734734 - 0.152538136 0.296419137E-2 17.2193642 0.846578088E-2 54.6739044 - 0.155038744 0.301295449E-2 17.2195168 0.860474166E-2 54.6743279 - 0.157539368 0.306171272E-2 17.2196674 0.874367170E-2 54.6747589 - 0.160040006 0.311048329E-2 17.2198238 0.888264924E-2 54.6752014 - 0.162540630 0.315924664E-2 17.2199821 0.902159326E-2 54.6756516 - 0.165041253 0.320802699E-2 17.2201405 0.916058477E-2 54.6760941 - 0.167541876 0.325679407E-2 17.2203026 0.929954555E-2 54.6765633 - 0.170042500 0.330557697E-2 17.2204647 0.943856128E-2 54.6770363 - 0.172543123 0.335435476E-2 17.2206345 0.957754441E-2 54.6775093 - 0.175043762 0.340314140E-2 17.2208023 0.971656945E-2 54.6779900 - 0.177544370 0.345192198E-2 17.2209759 0.985557027E-2 54.6784821 - 0.180044994 0.350071932E-2 17.2211514 0.999461766E-2 54.6789703 - 0.182545632 0.354952272E-2 17.2213268 0.101336706E-1 54.6794815 - 0.185046256 0.359830889E-2 17.2215023 0.102726966E-1 54.6799927 - 0.187546879 0.364711741E-2 17.2216854 0.104117654E-1 54.6805153 - 0.190047503 0.369591895E-2 17.2218704 0.105508082E-1 54.6810265 - 0.192548126 0.374472956E-2 17.2220535 0.106899058E-1 54.6815643 - 0.195048749 0.379353575E-2 17.2222443 0.108289719E-1 54.6821098 - 0.197549373 0.384235661E-2 17.2224369 0.109680798E-1 54.6826439 - 0.200049996 0.389116840E-2 17.2226315 0.111071700E-1 54.6831894 - 0.202550635 0.393999787E-2 17.2228279 0.112462938E-1 54.6837616 - 0.205051258 0.398881687E-2 17.2230244 0.113854045E-1 54.6843224 - 0.207551882 0.403765682E-2 17.2232285 0.115245506E-1 54.6848946 - 0.210052505 0.408648467E-2 17.2234306 0.116636809E-1 54.6854820 - 0.212553129 0.413532741E-2 17.2236366 0.118028475E-1 54.6860733 - 0.215053752 0.418415992E-2 17.2238445 0.119419964E-1 54.6866570 - 0.217554390 0.423301198E-2 17.2240582 0.120811854E-1 54.6872597 - 0.220055014 0.428185379E-2 17.2242680 0.122203613E-1 54.6878586 - 0.222555637 0.433071516E-2 17.2244835 0.123595782E-1 54.6884804 - 0.225056246 0.437956816E-2 17.2247028 0.124987680E-1 54.6890984 - 0.227556869 0.442843651E-2 17.2249222 0.126380110E-1 54.6897240 - 0.230057493 0.447731186E-2 17.2251453 0.127772540E-1 54.6903687 - 0.232558131 0.452617649E-2 17.2253742 0.129164867E-1 54.6910019 - 0.235058755 0.457505649E-2 17.2256012 0.130557604E-1 54.6916656 - 0.237559378 0.462392718E-2 17.2258301 0.131950099E-1 54.6923103 - 0.240060017 0.467281882E-2 17.2260628 0.133343041E-1 54.6929779 - 0.242560640 0.472169928E-2 17.2262974 0.134735815E-1 54.6936417 - 0.245061263 0.477059884E-2 17.2265358 0.136129074E-1 54.6943245 - 0.247561872 0.481948862E-2 17.2267742 0.137521997E-1 54.6950035 - 0.250062495 0.486839749E-2 17.2270241 0.138915470E-1 54.6957130 - 0.252563119 0.491729705E-2 17.2272663 0.140308710E-1 54.6963997 - 0.255063742 0.496621989E-2 17.2275124 0.141702471E-1 54.6971054 - 0.257564366 0.501512457E-2 17.2277603 0.143095898E-1 54.6978188 - 0.260065019 0.506405113E-2 17.2280140 0.144489864E-1 54.6985397 - 0.262565643 0.511297584E-2 17.2282658 0.145883653E-1 54.6992645 - 0.265066266 0.516190985E-2 17.2285271 0.147277936E-1 54.6999855 - 0.267566860 0.521083781E-2 17.2287865 0.148671912E-1 54.7007332 - 0.270067483 0.525978766E-2 17.2290478 0.150066456E-1 54.7014694 - 0.272568136 0.530873099E-2 17.2293148 0.151460795E-1 54.7022476 - 0.275068760 0.535768270E-2 17.2295818 0.152855553E-1 54.7030029 - 0.277569383 0.540664373E-2 17.2298489 0.154250525E-1 54.7037582 - 0.280070007 0.545560010E-2 17.2301216 0.155645255E-1 54.7045250 - 0.282570630 0.550456997E-2 17.2303944 0.157040432E-1 54.7053223 - 0.285071254 0.555353612E-2 17.2306709 0.158435442E-1 54.7061157 - 0.287571877 0.560251810E-2 17.2309551 0.159830973E-1 54.7068977 - 0.290072501 0.565149309E-2 17.2312336 0.161226243E-1 54.7077141 - 0.292573124 0.570048811E-2 17.2315159 0.162621979E-1 54.7085190 - 0.295073748 0.574947521E-2 17.2318039 0.164017566E-1 54.7093391 - 0.297574371 0.579848327E-2 17.2320957 0.165413711E-1 54.7101631 - 0.300074995 0.584747782E-2 17.2323856 0.166809577E-1 54.7109985 - 0.302575648 0.589649426E-2 17.2326794 0.168205984E-1 54.7118301 - 0.305076271 0.594550325E-2 17.2329788 0.169602130E-1 54.7126656 - 0.307576895 0.599452993E-2 17.2332745 0.170998871E-1 54.7135201 - 0.310077488 0.604355196E-2 17.2335777 0.172395334E-1 54.7143860 - 0.312578112 0.609258981E-2 17.2338829 0.173792336E-1 54.7152481 - 0.315078735 0.614162069E-2 17.2341881 0.175189152E-1 54.7161102 - 0.317579389 0.619067391E-2 17.2344971 0.176586509E-1 54.7170067 - 0.320080012 0.623972900E-2 17.2348061 0.177984070E-1 54.7178917 - 0.322580636 0.628877850E-2 17.2351208 0.179381315E-1 54.7187805 - 0.325081259 0.633784570E-2 17.2354374 0.180779174E-1 54.7196846 - 0.327581882 0.638690731E-2 17.2357559 0.182176791E-1 54.7205925 - 0.330082506 0.643599266E-2 17.2360725 0.183574986E-1 54.7215004 - 0.332583129 0.648506545E-2 17.2364006 0.184972882E-1 54.7224197 - 0.335083753 0.653415639E-2 17.2367249 0.186371300E-1 54.7233582 - 0.337584376 0.658324221E-2 17.2370529 0.187769607E-1 54.7242851 - 0.340085000 0.663234852E-2 17.2373867 0.189168453E-1 54.7252350 - 0.342585623 0.668145064E-2 17.2377205 0.190567132E-1 54.7261925 - 0.345086247 0.673056487E-2 17.2380581 0.191966314E-1 54.7271271 - 0.347586900 0.677968049E-2 17.2383938 0.193365254E-1 54.7280960 - 0.350087523 0.682881195E-2 17.2387333 0.194764882E-1 54.7290764 - 0.352588117 0.687793409E-2 17.2390804 0.196164213E-1 54.7300377 - 0.355088741 0.692708185E-2 17.2394276 0.197564065E-1 54.7310371 - 0.357589364 0.697621936E-2 17.2397709 0.198963769E-1 54.7320175 - 0.360089988 0.702537876E-2 17.2401218 0.200364068E-1 54.7330132 - 0.362590641 0.707453908E-2 17.2404766 0.201764423E-1 54.7340164 - 0.365091264 0.712370221E-2 17.2408295 0.203164760E-1 54.7350464 - 0.367591888 0.717288023E-2 17.2411880 0.204565488E-1 54.7360535 - 0.370092511 0.722205313E-2 17.2415485 0.205966141E-1 54.7370834 - 0.372593135 0.727124326E-2 17.2419109 0.207367372E-1 54.7381172 - 0.375093758 0.732042966E-2 17.2422752 0.208768360E-1 54.7391548 - 0.377594382 0.736963609E-2 17.2426434 0.210169926E-1 54.7402115 - 0.380095005 0.741883274E-2 17.2430134 0.211571287E-1 54.7412567 - 0.382595628 0.746805547E-2 17.2433891 0.212973244E-1 54.7423286 - 0.385096252 0.751727074E-2 17.2437630 0.214375034E-1 54.7433815 - 0.387596875 0.756650651E-2 17.2441406 0.215777270E-1 54.7444649 - 0.390097499 0.761573249E-2 17.2445202 0.217179526E-1 54.7455444 - 0.392598152 0.766498363E-2 17.2449055 0.218582358E-1 54.7466393 - 0.395098746 0.771422731E-2 17.2452869 0.219984837E-1 54.7477303 - 0.397599369 0.776349194E-2 17.2456741 0.221387949E-1 54.7488480 - 0.400099993 0.781274959E-2 17.2460632 0.222790912E-1 54.7499352 - 0.402600616 0.786203146E-2 17.2464581 0.224194471E-1 54.7510605 - 0.405101269 0.791130401E-2 17.2468529 0.225597825E-1 54.7521896 - 0.407601893 0.796059985E-2 17.2472496 0.227001812E-1 54.7533188 - 0.410102516 0.800989848E-2 17.2476501 0.228405930E-1 54.7544594 - 0.412603140 0.805919524E-2 17.2480507 0.229809992E-1 54.7556076 - 0.415103763 0.810851716E-2 17.2484570 0.231214520E-1 54.7567673 - 0.417604357 0.815782696E-2 17.2488670 0.232618935E-1 54.7579155 - 0.420105010 0.820715725E-2 17.2492771 0.234023929E-1 54.7590866 - 0.422605634 0.825648475E-2 17.2496853 0.235428810E-1 54.7602615 - 0.425106257 0.830583647E-2 17.2501011 0.236834306E-1 54.7614365 - 0.427606851 0.835517794E-2 17.2505188 0.238239523E-1 54.7626343 - 0.430107504 0.840454455E-2 17.2509365 0.239645429E-1 54.7638283 - 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124.825500 41.3928642 130.701691 -10.9353333 - 9.93748379 126.202072 42.1992302 131.455322 -11.5909700 - 9.93998432 127.702988 42.9789124 132.114929 -12.3416452 - 9.94248581 129.335724 43.7238884 132.670456 -13.1697540 - 9.94498539 131.105728 44.4238167 133.115372 -14.0549536 - 9.94748688 133.020493 45.0678596 133.448471 -14.9776993 - 9.94998646 135.085022 45.6427803 133.672348 -15.9180603 - 9.95248795 137.306442 46.1342201 133.794174 -16.8591976 - 9.95498753 139.688736 46.5250397 133.823914 -17.7859077 - 9.95748901 142.237854 46.7961845 133.774368 -18.6874752 - 9.95998955 144.955154 46.9253807 133.659561 -19.5557499 - 9.96249008 147.843277 46.8877106 133.494232 -20.3876057 - 9.96499062 150.898178 46.6552544 133.292786 -21.1826210 - 9.96749115 154.115845 46.1969566 133.068451 -21.9449368 - 9.96999168 157.483185 45.4797935 132.832748 -22.6809616 - 9.97249222 160.985199 44.4683228 132.594452 -23.4008007 - 9.97499371 164.596756 43.1269531 132.359299 -24.1160011 - 9.97749424 168.284470 41.4213028 132.129349 -24.8395386 - 9.97999477 172.010101 39.3177605 131.902435 -25.5854168 - 9.98249531 175.721863 36.7896614 131.672424 -26.3661671 - 9.98499584 179.364380 33.8143539 131.428818 -27.1936951 - 9.98749638 182.870071 30.3819275 131.157776 -28.0759335 - 9.98999691 186.170181 26.4899044 130.842178 -29.0181522 - 9.99249744 189.188339 22.1540565 130.463348 -30.0197487 - 9.99499798 191.851898 17.3997726 130.001587 -31.0760250 - 9.99749851 194.088089 12.2737770 129.438660 -32.1757088 - 10.0000000 195.834183 6.83137894 128.758087 -33.3037224 -# -# 11/04/2021 at 17:29 yambo @ wnode04 [start] -# 11/04/2021 at 18:37 [end] -# -# Timing [Min/Max/Average]: 01h-07m/01h-07m/01h-07m -# -# .-Input file R_methylox_TDLDA/yambo_TDLDA.in_R_methylox_TDLDA -# | rim_cut # [R] Coulomb potential -# | optics # [R] Linear Response optical properties -# | bss # [R] BSE solver -# | bse # [R][BSE] Bethe Salpeter Equation. -# | tddft # [R][K] Use TDDFT kernel -# | BoseTemp= 0.000000 eV # Bosonic Temperature -# | FFTGvecs= 15 Ha # [FFT] Plane-waves -# | PAR_def_mode= "memory" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload") -# | BS_CPU= "24 1" # [PARALLEL] CPUs for each role -# | BS_ROLEs= "eh,t" # [PARALLEL] CPUs roles (k,eh,t) -# | BS_nCPU_LinAlg_INV= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) -# | BS_nCPU_LinAlg_DIAGO= 16 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set) -# | DIP_CPU= "12 2" # [PARALLEL] CPUs for each role -# | DIP_ROLEs= "c,v" # [PARALLEL] CPUs roles (k,c,v) -# | X_Threads=0 # [OPENMP/X] Number of threads for response functions -# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles -# | K_Threads= 1 # [OPENMP/BSK] Number of threads for response functions -# | NonPDirs= "XYZ" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...) -# | RandQpts=0 # [RIM] Number of random q-points in the BZ -# | RandGvec= 1 RL # [RIM] Coulomb interaction RS components -# | CUTGeo= "ws xyz" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY.. -# | % CUTBox -# | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides -# | % -# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius -# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length -# | CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified -# | BSEmod= "coupling" # [BSE] resonant/retarded/coupling -# | BSKmod= "ALDA" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc -# | BSSmod= "s" # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft` -# | DipApproach= "R-space x" # [DIP] [G-space v/R-space x/Covariant/Shifted grids] -# | DipComputed= "R V P" # [DIP] [default R P V; extra P2 Spin Orb] -# | BSENGexx= 15 Ha # [BSK] Exchange components -# | ALLGexx # [BSS] Force the use use all RL vectors for the exchange part -# | BSENGfxc= 5 Ha # [BSK] Fxc components -# | BSEprop= "abs dichr esrt" # [BSS] abs/kerr/magn/dichr trace -# | % BSEQptR -# | 1 | 1 | # [BSK] Transferred momenta range -# | % -# | % BSEBands -# | 1 | 200 | # [BSK] Bands range -# | % -# | % BEnRange -# | 0.00000 | 10.00000 | eV # [BSS] Energy range -# | % -# | % BDmRange -# | 0.050000 | 0.050000 | eV # [BSS] Damping range -# | % -# | BEnSteps= 4000 # [BSS] Energy steps -# | % BLongDir -# | 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field -# | % -# | WRbsWF # [BSS] Write to disk excitonic the WFs -# | BSSNEig= 1000 # [SLEPC] Number of eigenvalues to compute -# | BSSEnTarget= 0.000000 eV # [SLEPC] Target energy to find eigenvalues -# | BSSSlepcApproach= "Krylov-Schur" # [SLEPC] Approach ("Krylov-Schur","Generalized-Davidson","Jacob-Davidson") -# | BSSSlepcPrecondition= "bcgs+jacobi" # [SLEPC] Precondition technique (none|preonly+jacobi|bcgs+jacobi) -# | BSSSlepcMaxIt= 10 # [SLEPC] Maximum number of iterations -# | BSSSlepcNCV= 3000 # [SLEPC] Dimension of the subspace -# | BSSSlepcMatrix # [SLEPC] Store slepc matrix, faster but more memory consuming From aa947820c9b7e4345ff85e9f609f9de3dece5a58 Mon Sep 17 00:00:00 2001 From: emolteni <65666317+emolteni@users.noreply.github.com> Date: Mon, 14 Jul 2025 16:56:12 +0200 Subject: [PATCH 33/33] Update README_EMolteni.md for the updated version (Jul 14th, 2025) of /Yambo_spectra --- .../UMIL_TheoSim_EMolteni/README_EMolteni.md | 40 +++++++++---------- 1 file changed, 18 insertions(+), 22 deletions(-) diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md index 9fe6abfa..9a898d96 100644 --- a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -1,9 +1,11 @@ +Updated version: Jul 14th, 2025 + This repo contains the contributions related to E. Molteni's MDMC internship work on adding functionalities to some NOMAD parsers for electronic structure codes. # Note: The NOMAD parsers named parser.py mentioned below, part of NOMAD electronic-parsers, -can only run within the NOMAD platform (https://nomad-lab.eu/nomad-lab/) or on a local NOMAD Oasis (https://nomad-lab.eu/nomad-lab/nomad-oasis.html), in both of which also the .../electronic-parsers/tree/develop/tests folder is present. +can only run within the NOMAD platform (https://nomad-lab.eu/nomad-lab/) or on a local NOMAD Oasis (https://nomad-lab.eu/nomad-lab/nomad-oasis.html), in both of which also the .../electronic-parsers/tree/develop/tests folder is present, when required. Our modified versions only run within a local Oasis (until they will be merged, after successful Pull Requests, into the NOMAD platform). These parsers can be run, on the corresponding Yambo or Siesta files, either: @@ -22,9 +24,7 @@ in (b) it must be specified in the command) is the "mainfile" (which is a r* fil also in those cases where the data we are interested in are in a different file (a o* file for Yambo spectra, the ns.db file for Yambo coordinates, the dos file for Siesta DOS). -Our Spectra_plotting_EMvers_forgithubrepo.ipynb in the /Yambo_spectra folder -instead can be run on a jupyterlab installed on a computer where a local Oasis is present: -indeed it imports and uses some of NOMAD classes and quantities. + @@ -57,8 +57,7 @@ for systems with different number of atoms of different chemical species, is: https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/yambo/parser.py * /CH4_db_minimal (from https://github.com/emolteni/electronic-parsers/tree/develop/tests/data/yambo): -our "minimal" test folder (containing also a ns.db file within a /SAVE subfolder) for the NOMAD electronic-parsers/test/data/yambo folder, -for the above-mentioned implementation regarding atom coordinates; r_setup is the yambo mainfile. +our "minimal" test folder (containing also a ns.db file within a /SAVE subfolder) for the NOMAD electronic-parsers/test/data/yambo folder, for the above-mentioned implementation regarding atom coordinates; r_setup is the yambo mainfile. The corresponding general NOMAD test folder for Yambo (without our contribution) is: https://github.com/nomad-coe/electronic-parsers/tree/develop/tests/data/yambo @@ -70,28 +69,25 @@ where I have added the part (test_5) regarding our test folder /CH4_db_minimal. The corresponding standard NOMAD version (without our contribution) is: https://github.com/nomad-coe/electronic-parsers/tree/develop/tests/test_yamboparser.py + # /Yambo_spectra: adding spectra parsing (and plotting) functionality in the NOMAD Yambo parser -* Spectra_plotting_EMvers_forgithubrepo.ipynb: our local parser for Yambo spectra only. -Allows for yambo spectra files as o* files with either 3 or 5 columns of data, -using a regular expression such as to match the various possible formats of spectra headers, i.e.: -E/ev[1] ALPHA-Im[2] ALPHA-Re[3] (ALPHAo-Im[4] ALPHAo-Re[5]) -or -E/ev[1] EPS-Im[2] EPS-Re[3] (EPS-Im[4] EPS-Re[5]) -where I have indicated with (.....) those columns which are not always present. +For this implementation, we have made a Pull Request on the NOMAD github repo: +https://github.com/nomad-coe/electronic-parsers/pull/292 + + +Content of the /Yambo_spectra folder: + +* parser.py (from https://github.com/Jajar26/electronic-parsers/tree/develop/electronicparsers/yambo): modified NOMAD Yambo parser where we have implemented the parsing of several types of optical spectra (in particular: optical absorption either as polarizability vs energy or as dielectric function vs energy; EELS): spectra are dealt with in the "to_values" function, within parse_calculation. The columns to be plotted are the first (column 0 according to python, excitation energies) and the second (column 1 according to python, intensities). +The corresponding version in the general NOMAD is: https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/yambo/parser.py -The columns to be plotted are the first (column 0 according to python, excitation energies) -and the second (column 1 according to python, intensities). +* yambo.py (from https://github.com/Jajar26/electronic-parsers/tree/develop/electronicparsers/yambo/metainfo): here we have added the "sp_type" quantity, which we use in the above-mentioned modified Yambo parser, to let the parser identify the type of optical spectrum from the Yambo files. The corresponding version in the general NOMAD is: https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/yambo/metainfo/yambo.py -This version works on jupyterlab; our version of the NOMAD Yambo parser containing this part for specctra (adapted for the NOMAD platform) does not work yet in our Oasis -(no warning, no error messages, yet no spectra plotted), possibly due to issues on which subparser to use -in order to parse the correct file, which is a o* file, not a r* mainfile. -The fact that our local version of the parser works should ensure that the parts about -matching the specific formats of the headers and columns of data in the file are correct. +* results.py: we have modified this piece of code in the “general” part of NOMAD, specifically in: ~/nomad/datamodel (in our local Oasis only, so far) so to add 2 additional spectra types (Polarizabiliy and Dielectric function) in the class Spectra. The corresponding version in the general NOMAD is: https://github.com/nomad-coe/nomad/blob/develop/nomad/datamodel/results.py -* o-R_methylox_TDLDA.alpha_q1_slepc_alda_bse: test Yambo spectrum file to be parsed +* /TrpTyr4_Yambo-IP : this is a folder with Yambo data, where in particular the two r* files are considered by NOMAD as mainfiles, and the o*alpha*, o*eps*, o*eel* are, respectively, the Yambo output files containing: absorption spectrum as polarizability vs energy, absorption spectrum as dielectric function vs energy, EEL spectrum. +Note: when uploading this folder to an Oasis containing our version of parser.py, yambo,py, results,py in the above-mentioned locations, NOMAD will yield a "no representative section system" warning (related to missing info on atom coordinates and cell) due to the absence of a /SAVE/ns.db in this upload (see above explanation in /Yambo_atom_coords), but it will nevertheless parse and plot the spectra, since this part is independent of the parsing of atom coors etc. -The corresponding standard NOMAD parser is: https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/yambo/parser.py # /Siesta_DOS: adding electronic Density of States (DOS) parsing (and plotting) functionality in the NOMAD Siesta parser