diff --git a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md index 540a8607..cf91224f 100644 --- a/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md +++ b/unimi/UMIL_TheoSim_EMolteni/README_EMolteni.md @@ -1,3 +1,6 @@ + +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. See also MDMC master thesis "Extending NOMAD schemas for the UMIL NFFA-DI Theory & @@ -5,7 +8,9 @@ Simulation Installation, with a focus on the Yambo code", DOI: 10.5281/zenodo.15 # 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. + 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: @@ -24,9 +29,7 @@ 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. + @@ -58,6 +61,7 @@ The corresponding standard NOMAD parser, yielding n. atoms / n. coordinates mism 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. @@ -65,6 +69,7 @@ for the above-mentioned implementation regarding atom coordinates; r_setup is th 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. @@ -72,28 +77,27 @@ 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 + +* 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 -The columns to be plotted are the first (column 0 according to python, excitation energies) -and the second (column 1 according to python, intensities). +* 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 -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. +* /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. -* 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 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 --- /dev/null +++ b/unimi/UMIL_TheoSim_EMolteni/Yambo_spectra/TrpTyr4_Yambo-IP/o-TrpTyr4_absdic_y23nov_500b_newdip_br0.05_4000pts.CD_q1_IP @@ -0,0 +1,4072 @@ +# __ __ ______ __ __ _______ ______ +# | \ / \ / \ | \ / \| \ / \ +# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\ +# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$ +# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$ +# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$ +# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$ +# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$ +# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$ +# +# 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 +# +# +# [GEN] GF Energies : B3LYP(XC) +# [GEN] Wavefunctions : B3LYP(XC) +# [GEN] Green`s Function : Retarded +# [GEN] 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0.595002973E-6 + 19.9699917 0.161220427E-6 0.536649679E-6 + 19.9749928 0.170818581E-6 0.477931565E-6 + 19.9799938 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 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-0.71123283E-03 + 9.9309578 0.11731378E-12 0.23008260E-03 + 9.9338436 0.11401875E-12 0.25849653E-03 + 9.9366980 0.59217456E-13 0.30950370E-03 + 9.9376917 0.62088823E-13 0.30114863E-03 + 9.9389772 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] ALPHA-Im[2] ALPHA-Re[3] +# + 0.00000000 0.00000000 308.198151 + 0.500125019E-2 0.228705769E-2 308.198151 + 0.100025004E-1 0.457405765E-2 308.198761 + 0.150037510E-1 0.686115585E-2 308.199371 + 0.200050008E-1 0.914823171E-2 308.199677 + 0.250062495E-1 0.114355730E-1 308.200897 + 0.300075021E-1 0.137228062E-1 308.202423 + 0.350087509E-1 0.160101634E-1 308.203613 + 0.400100015E-1 0.182976108E-1 308.205750 + 0.450112484E-1 0.205852333E-1 308.207275 + 0.500124991E-1 0.228730571E-1 308.209381 + 0.550137535E-1 0.251609553E-1 308.211517 + 0.600150041E-1 0.274490137E-1 308.214844 + 0.650162548E-1 0.297373477E-1 308.216980 + 0.700175017E-1 0.320259146E-1 308.220306 + 0.750187486E-1 0.343146436E-1 308.223969 + 0.800200030E-1 0.366035253E-1 308.227600 + 0.850212499E-1 0.388927832E-1 308.230957 + 0.900224969E-1 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-259.893250 + 19.8799686 98.6019821 -258.955841 + 19.8849716 97.9799881 -258.030579 + 19.8899708 97.3919373 -257.105316 + 19.8949738 96.8400192 -256.163666 + 19.8999729 96.3362274 -255.195282 + 19.9049759 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 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-1.04818213 + 19.9649906 0.189600065E-1 -1.04810178 + 19.9699917 0.189976580E-1 -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] 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0.950580716 + 19.8649654 0.178914499E-1 0.950765252 + 19.8699665 0.177583769E-1 0.950945377 + 19.8749676 0.176376794E-1 0.951120615 + 19.8799686 0.175262969E-1 0.951291502 + 19.8849716 0.174218323E-1 0.951459885 + 19.8899708 0.173233300E-1 0.951628149 + 19.8949738 0.172312893E-1 0.951799154 + 19.8999729 0.171479080E-1 0.951974630 + 19.9049759 0.170762017E-1 0.952155232 + 19.9099751 0.170194581E-1 0.952339411 + 19.9149780 0.169801470E-1 0.952524543 + 19.9199791 0.169594772E-1 0.952706695 + 19.9249802 0.169571098E-1 0.952881932 + 19.9299812 0.169713404E-1 0.953046262 + 19.9349823 0.169993062E-1 0.953196943 + 19.9399834 0.170373432E-1 0.953331709 + 19.9449844 0.170813967E-1 0.953450203 + 19.9499874 0.171275269E-1 0.953553140 + 19.9549885 0.171726309E-1 0.953642786 + 19.9599895 0.172149222E-1 0.953721941 + 19.9649906 0.172539856E-1 0.953793645 + 19.9699917 0.172906909E-1 0.953860402 + 19.9749928 0.173266698E-1 0.953923881 + 19.9799938 0.173638985E-1 0.953984559 + 19.9849949 0.174042918E-1 0.954042077 + 19.9899960 0.174494218E-1 0.954095125 + 19.9949970 0.175001677E-1 0.954141796 + 20.0000000 0.175565425E-1 0.954179645 +# +# 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 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44.4718208 -19.5275211 + 19.7399330 44.5203896 -19.6396294 + 19.7449360 44.5605621 -19.7689171 + 19.7499352 44.5891609 -19.9145908 + 19.7549381 44.6031265 -20.0759773 + 19.7599373 44.5991135 -20.2514687 + 19.7649403 44.5738640 -20.4390926 + 19.7699413 44.5242615 -20.6358681 + 19.7749424 44.4475746 -20.8378525 + 19.7799454 44.3420143 -21.0405083 + 19.7849445 44.2069359 -21.2385311 + 19.7899475 44.0429039 -21.4268494 + 19.7949467 43.8518257 -21.6004543 + 19.7999496 43.6363144 -21.7553520 + 19.8049507 43.3998260 -21.8882198 + 19.8099518 43.1456299 -21.9968128 + 19.8149529 42.8772316 -22.0792599 + 19.8199539 42.5976601 -22.1341553 + 19.8249550 42.3104172 -22.1601620 + 19.8299561 42.0188446 -22.1562462 + 19.8349571 41.7268867 -22.1218204 + 19.8399582 41.4382133 -22.0566826 + 19.8449593 41.1569939 -21.9610729 + 19.8499622 40.8871765 -21.8356743 + 19.8549633 40.6330986 -21.6816387 + 19.8599644 40.3995056 -21.5010777 + 19.8649654 40.1907806 -21.2970600 + 19.8699665 40.0110512 -21.0741940 + 19.8749676 39.8632393 -20.8380928 + 19.8799686 39.7488098 -20.5954266 + 19.8849716 39.6671715 -20.3528233 + 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)