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initial test

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Kevin Gasperich 2020-08-28 14:10:52 -05:00 committed by Kevin Gasperich
parent 6444cde88b
commit 1daa85ffb9
1 changed files with 3 additions and 9 deletions
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12
src/utils_complex/MolPyscfToQPkpts.py
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@ -27,6 +27,9 @@ def pad(arr_in,outshape):
arr_out[dataslice] = arr_in arr_out[dataslice] = arr_in
return arr_out return arr_out
def xyzcount(s):
return list(map(s.count,['x','y','z']))
def idx40(i,j,k,l): def idx40(i,j,k,l):
return idx2_tri((idx2_tri((i,k)),idx2_tri((j,l)))) return idx2_tri((idx2_tri((i,k)),idx2_tri((j,l))))
@ -878,15 +881,6 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
return return
def xyzcount(s):
return list(map(s.count,['x','y','z']))
def xyzcount(s):
return list(map(s.count,['x','y','z']))
def pyscf2QP2_mol(mf, cas_idx=None, int_threshold = 1E-8, def pyscf2QP2_mol(mf, cas_idx=None, int_threshold = 1E-8,
qph5path = 'qpdat.h5', qph5path = 'qpdat.h5',
print_debug=False): print_debug=False):