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Merge pull request #103 from kgasperich/features_kpts

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Features kpts
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Kevin Gasperich 2020-05-11 16:01:03 -05:00 committed by GitHub
commit faaddd438a
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2 changed files with 3 additions and 2 deletions
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4
src/utils_complex/MolPyscfToQPkpts.py
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@ -696,8 +696,8 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
# k,mo,ao(,2)
mo_coef_f = np.array(mo_k.transpose((0,2,1)),order='c',dtype=np.complex128)
#mo_coef_blocked=block_diag(*mo_k)
#mo_coef_blocked_f = block_diag(*mo_coef_f)
#qph5.create_dataset('mo_basis/mo_coef_complex',data=mo_coef_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nao,2)))
mo_coef_blocked_f = block_diag(*mo_coef_f)
qph5.create_dataset('mo_basis/mo_coef_complex',data=mo_coef_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nao,2)))
qph5.create_dataset('mo_basis/mo_coef_kpts',data=mo_coef_f.view(dtype=np.float64).reshape((Nk,nmo,nao,2)))
if print_debug:

1
src/utils_complex/generate_pyscf_twists.py
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@ -174,6 +174,7 @@ for cell_type in cell_types:
print (cell_type)
print ('===============================')
s = diamond.structure.copy()
s.change_units('B') #required for supertwists to be in 1/au instead of 1/Å
kmap = s.kmap()
print ('supercell kpoints/twists')