GitHub - yimavxia/TD-Disp

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Name		Name	Last commit message	Last commit date
Latest commit History 1 Commit
pbte-images		pbte-images
README		README
get_matcov.f90		get_matcov.f90
get_matcov.so		get_matcov.so
head.py		head.py
head.pyc		head.pyc
prn_get_gdisp.py		prn_get_gdisp.py

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Generate temperature-dependent atomic displacements using quantum covariance matrix of atomic displacements
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Prerequisites:
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(1) Anaconda environment
(2) Compile get_matcov.f90 by using the following command
    f2py  -lmkl_rt -c -m get_matcov  get_matcov.f90

Inputs (also see prn_get_gdisp.py):
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./pbte-images/FORCE_CONSTANTS_CSLD
./pbte-images/FORCE_CONSTANTS_CSLD_OLD
./pbte-images/POSCAR-org


Scripts:
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prn_get_gdisp.py