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put complex mo coef back into converter

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This commit is contained in:
Kevin Gasperich 2020-05-11 15:59:27 -05:00
parent d58bf16961
commit 11ad53d1b0
1 changed files with 2 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: