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minor converter cleanup

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This commit is contained in:
Kevin Gasperich 2020-04-27 14:44:38 -05:00
parent 3baf71974d
commit 4e199be01a
1 changed files with 7 additions and 55 deletions
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62
src/utils_complex/MolPyscfToQPkpts.py
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@ -695,15 +695,9 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
with h5py.File(qph5path,'a') as qph5:
# 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_real',data=mo_coef_blocked.real)
#qph5.create_dataset('mo_basis/mo_coef_imag',data=mo_coef_blocked.imag)
#qph5.create_dataset('mo_basis/mo_coef_kpts_real',data=mo_k.real)
#qph5.create_dataset('mo_basis/mo_coef_kpts_imag',data=mo_k.imag)
print(mo_coef_f.dtype)
print(mo_coef_blocked_f.dtype)
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=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)))
qph5.create_dataset('mo_basis/mo_coef_kpts',data=mo_coef_f.view(dtype=np.float64).reshape((Nk,nmo,nao,2)))
if print_debug:
@ -722,28 +716,10 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
if print_ao_ints_mono:
with h5py.File(qph5path,'a') as qph5:
kin_ao_blocked=block_diag(*kin_ao)
ovlp_ao_blocked=block_diag(*ovlp_ao)
ne_ao_blocked=block_diag(*ne_ao)
kin_ao_f = np.array(kin_ao.transpose((0,2,1)),order='c',dtype=np.complex128)
ovlp_ao_f = np.array(ovlp_ao.transpose((0,2,1)),order='c',dtype=np.complex128)
ne_ao_f = np.array(ne_ao.transpose((0,2,1)),order='c',dtype=np.complex128)
kin_ao_blocked_f = block_diag(*kin_ao_f)
ovlp_ao_blocked_f = block_diag(*ovlp_ao_f)
ne_ao_blocked_f = block_diag(*ne_ao_f)
#qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic_real',data=kin_ao_blocked.real)
#qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic_imag',data=kin_ao_blocked.imag)
#qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap_real',data=ovlp_ao_blocked.real)
#qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap_imag',data=ovlp_ao_blocked.imag)
#qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e_real', data=ne_ao_blocked.real)
#qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e_imag', data=ne_ao_blocked.imag)
#qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic',data=kin_ao_blocked_f.view(dtype=np.float64).reshape((Nk*nao,Nk*nao,2)))
#qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap',data=ovlp_ao_blocked_f.view(dtype=np.float64).reshape((Nk*nao,Nk*nao,2)))
#qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e', data=ne_ao_blocked_f.view(dtype=np.float64).reshape((Nk*nao,Nk*nao,2)))
qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic_kpts',data=kin_ao_f.view(dtype=np.float64).reshape((Nk,nao,nao,2)))
qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap_kpts',data=ovlp_ao_f.view(dtype=np.float64).reshape((Nk,nao,nao,2)))
qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e_kpts', data=ne_ao_f.view(dtype=np.float64).reshape((Nk,nao,nao,2)))
@ -758,29 +734,11 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
ovlp_mo = ao_to_mo_1e(ovlp_ao,mo_k)
ne_mo = ao_to_mo_1e(ne_ao,mo_k)
kin_mo_blocked=block_diag(*kin_mo)
ovlp_mo_blocked=block_diag(*ovlp_mo)
ne_mo_blocked=block_diag(*ne_mo)
with h5py.File(qph5path,'a') as qph5:
kin_mo_f = np.array(kin_mo.transpose((0,2,1)),order='c',dtype=np.complex128)
ovlp_mo_f = np.array(ovlp_mo.transpose((0,2,1)),order='c',dtype=np.complex128)
ne_mo_f = np.array(ne_mo.transpose((0,2,1)),order='c',dtype=np.complex128)
kin_mo_blocked_f = block_diag(*kin_mo_f)
ovlp_mo_blocked_f = block_diag(*ovlp_mo_f)
ne_mo_blocked_f = block_diag(*ne_mo_f)
#qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic_real',data=kin_mo_blocked.real)
#qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic_imag',data=kin_mo_blocked.imag)
#qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap_real',data=ovlp_mo_blocked.real)
#qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap_imag',data=ovlp_mo_blocked.imag)
#qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_real', data=ne_mo_blocked.real)
#qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_imag', data=ne_mo_blocked.imag)
#qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic',data=kin_mo_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nmo,2)))
#qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap',data=ovlp_mo_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nmo,2)))
#qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e', data=ne_mo_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nmo,2)))
qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic_kpts',data=kin_mo_f.view(dtype=np.float64).reshape((Nk,nmo,nmo,2)))
qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap_kpts',data=ovlp_mo_f.view(dtype=np.float64).reshape((Nk,nmo,nmo,2)))
qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_kpts', data=ne_mo_f.view(dtype=np.float64).reshape((Nk,nmo,nmo,2)))
@ -811,37 +769,31 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
# #
##########################################
j3arr = get_j3ao(mf.with_df._cderi,nao,Nk)
j3ao_new = get_j3ao_new(mf.with_df._cderi,nao,Nk)
# test? nkpt_pairs should be (Nk*(Nk+1))//2
nkpt_pairs, naux, _, _ = j3arr.shape
nkpt_pairs, naux, _, _ = j3ao_new.shape
print("n df fitting functions", naux)
with h5py.File(qph5path,'a') as qph5:
qph5.create_group('ao_two_e_ints')
qph5['ao_two_e_ints'].attrs['df_num']=naux
j3ao_new = get_j3ao_new(mf.with_df._cderi,nao,Nk)
if print_ao_ints_df:
if print_debug:
print_df(j3arr,'D.qp',bielec_int_threshold)
print_df(j3ao_new,'D.qp',bielec_int_threshold)
with h5py.File(qph5path,'a') as qph5:
#qph5.create_dataset('ao_two_e_ints/df_ao_integrals_real',data=j3arr.transpose((2,3,1,0)).real)
#qph5.create_dataset('ao_two_e_ints/df_ao_integrals_imag',data=j3arr.transpose((2,3,1,0)).imag)
qph5.create_dataset('ao_two_e_ints/df_ao_integrals',data=j3ao_new.view(dtype=np.float64).reshape((nkpt_pairs,naux,nao,nao,2)))
if print_mo_ints_df:
j3mo = df_ao_to_mo(j3arr,mo_k)
j3mo_new = df_ao_to_mo_new(j3ao_new,mo_k)
if print_debug:
print_df(j3mo,'D.mo.qp',bielec_int_threshold)
print_df(j3mo_new,'D.mo.qp',bielec_int_threshold)
with h5py.File(qph5path,'a') as qph5:
#qph5.create_dataset('mo_two_e_ints/df_mo_integrals_real',data=j3mo.transpose((2,3,1,0)).real)
#qph5.create_dataset('mo_two_e_ints/df_mo_integrals_imag',data=j3mo.transpose((2,3,1,0)).imag)
qph5.create_dataset('mo_two_e_ints/df_mo_integrals',data=j3mo_new.view(dtype=np.float64).reshape((nkpt_pairs,naux,nmo,nmo,2)))
if (print_ao_ints_bi):