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7db721c8d1
dft_tools/python/vasp
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Oleg E. Peil 7db721c8d1 Optimized slightly orthogonalization routine 
At one step of the orthogonaliztion procedure two matrix multiplications
have been replaced with one matrix multiplication and a element-wise
multiplication of a vector and a matrix.
2015-11-21 14:23:30 +01:00
..
examples Added an example on LuNiO3 2015-11-20 18:08:14 +01:00
test Fixed tests that because of the new default NORMION value 2015-11-20 18:59:46 +01:00
.gitignore Added density and overlap matrix output ot ElStruct 2015-10-16 16:27:49 +02:00
elstruct.py Added docstrings to modules 2015-11-20 18:54:51 +01:00
inpconf.py Added docstrings to modules 2015-11-20 18:54:51 +01:00
main.py Added docstrings to modules 2015-11-20 18:54:51 +01:00
plotools.py Added docstrings to modules 2015-11-20 18:54:51 +01:00
proj_group.py Optimized slightly orthogonalization routine 2015-11-21 14:23:30 +01:00
proj_shell.py Added docstrings to modules 2015-11-20 18:54:51 +01:00
vaspio.py Added docstrings to modules 2015-11-20 18:54:51 +01:00