mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 04:22:32 +01:00
adding mo 2e ints
This commit is contained in:
amandadumi
Kevin Gasperich
parent
4893703e9c
commit
e63c95c9ed
@ -30,23 +30,23 @@ def get_full_path(file_path):
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def convert_mol(filename,qph5path):
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ezfio.set_file(filename)
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ezfio.set_nuclei_is_complex(False)
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with h5py.File(qph5path,'r') as qph5:
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nucl_num = qph5['nuclei'].attrs['nucl_num']
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ao_num = qph5['ao_basis'].attrs['ao_num']
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mo_num = qph5['mo_basis'].attrs['mo_num']
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elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num']
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elec_beta_num = qph5['electrons'].attrs['elec_beta_num']
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ezfio.set_nuclei_nucl_num(nucl_num)
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ezfio.set_ao_basis_ao_num(ao_num)
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ezfio.set_mo_basis_mo_num(mo_num)
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ezfio.electrons_elec_alpha_num = elec_alpha_num
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ezfio.electrons_elec_beta_num = elec_beta_num
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##ao_num = mo_num
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##Important !
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#import math
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@ -56,42 +56,42 @@ def convert_mol(filename,qph5path):
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#
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#ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts)
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#ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts)
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#ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
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#ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
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#ezfio.set_utils_num_kpts(n_kpts)
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#ezfio.set_integrals_bielec_df_num(n_aux)
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#(old)Important
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#ezfio.set_nuclei_nucl_num(nucl_num)
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#ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
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#ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
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#ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
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with h5py.File(qph5path,'r') as qph5:
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nucl_charge=qph5['nuclei/nucl_charge'][()].tolist()
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nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist()
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nucl_label=qph5['nuclei/nucl_label'][()].tolist()
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nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion']
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ezfio.set_nuclei_nucl_charge(nucl_charge)
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ezfio.set_nuclei_nucl_coord(nucl_coord)
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if isinstance(nucl_label[0],bytes):
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nucl_label = list(map(lambda x:x.decode(),nucl_label))
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ezfio.set_nuclei_nucl_label(nucl_label)
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ezfio.set_nuclei_io_nuclear_repulsion('Read')
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ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
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##########################################
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# #
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# Basis #
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# #
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##########################################
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with h5py.File(qph5path,'r') as qph5:
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do_pseudo = qph5['pseudo'].attrs['do_pseudo']
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ezfio.set_pseudo_do_pseudo(do_pseudo)
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@ -106,13 +106,13 @@ def convert_mol(filename,qph5path):
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ezfio.set_pseudo_pseudo_v_kl(qph5['pseudo/pseudo_v_kl'][()].tolist())
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ezfio.set_pseudo_pseudo_dz_k(qph5['pseudo/pseudo_dz_k'][()].tolist())
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ezfio.set_pseudo_pseudo_dz_kl(qph5['pseudo/pseudo_dz_kl'][()].tolist())
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##########################################
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# #
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# Basis #
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# #
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##########################################
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with h5py.File(qph5path,'r') as qph5:
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#coeftmp = qph5['ao_basis/ao_coef'][()]
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#expotmp = qph5['ao_basis/ao_expo'][()]
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@ -122,25 +122,25 @@ def convert_mol(filename,qph5path):
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ezfio.set_ao_basis_ao_power(qph5['ao_basis/ao_power'][()].tolist())
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ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist())
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ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist())
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##########################################
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# #
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# MO Coef #
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# #
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##########################################
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with h5py.File(qph5path,'r') as qph5:
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mo_coef = qph5['mo_basis/mo_coef'][()].tolist()
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ezfio.set_mo_basis_mo_coef(mo_coef)
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#maybe fix qp so we don't need this?
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#ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num])
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return
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def convert_kpts_cd(filename,qph5path,qmcpack=True):
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ezfio.set_file(filename)
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ezfio.set_nuclei_is_complex(True)
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# Dummy atom since AFQMC h5 has no atom information
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@ -170,7 +170,7 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
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ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
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# don't multiply nuclei by kpt_num
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# work in k-space, not in equivalent supercell
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nucl_num_per_kpt = nucl_num
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nucl_num_per_kpt = nucl_num
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ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
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# these are totals (kpt_num * num_per_kpt)
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# need to change if we want to truncate orbital space within pyscf
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@ -203,23 +203,23 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
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kin_ao_reim=
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ovlp_ao_reim=
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ne_ao_reim=
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ezfio.set_ao_one_e_ints_ao_integrals_kinetic_kpts(kin_ao_reim)
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ezfio.set_ao_one_e_ints_ao_integrals_overlap_kpts(ovlp_ao_reim)
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ezfio.set_ao_one_e_ints_ao_integrals_n_e_kpts(ne_ao_reim)
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ezfio.set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
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ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read')
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ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
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else:
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else:
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kin_mo_reim=
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ovlp_mo_reim=
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ne_mo_reim=
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ezfio.set_mo_one_e_ints_mo_integrals_kinetic_kpts(kin_mo_reim)
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ezfio.set_mo_one_e_ints_mo_integrals_overlap_kpts(ovlp_mo_reim)
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ezfio.set_mo_one_e_ints_mo_integrals_n_e_kpts(ne_mo_reim)
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ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
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ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
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ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
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@ -229,26 +229,25 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
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# k-points #
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# #
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##########################################
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#TODO
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#TODO
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with h5py.File(qph5path,'r') as qph5:
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kconserv = qph5['nuclei/kconserv'][()].tolist()
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ezfio.set_nuclei_kconserv(kconserv)
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ezfio.set_nuclei_io_kconserv('Read')
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# qktok2
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# minuxk
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# kpt_sparse_map
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# unique_kpt_num
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# io_kpt_symm
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# io_kpt_symm
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##########################################
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# #
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# Integrals Bi #
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# #
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##########################################
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# should this be in ao_basis? ao_two_e_ints?
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with h5py.File(qph5path,'r') as qph5:
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qph5[]
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nchol_per_kpt = qph5['Hamiltonian']['NCholPerKP'][:]
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nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0]
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nchol_per_kpt_max = max(nchol_per_kpt)
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@ -288,7 +287,6 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
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ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
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"""
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else:
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ezfio.set_io_chol_mo_integrals('Read')
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"""
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ezfio.set_io_chol_mo_integrals('Read')
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df_num = qph5['ao_two_e_ints'].attrs['df_num']
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@ -296,16 +294,38 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
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dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist()
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ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_reim)
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ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
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"""
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return
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"""
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mo_num_per_kpt = ao_num//kpt_num
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ezfio.set_io_chol_mo_integrals('Read')
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#ao_chol_two_e_ints = np.zeros((2, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt_max, kpt_num, len(nchol_per_kpt)))
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L_list = []
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for i in len(nchol_per_kpt):
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L = qph5['Hamiltonian']['KPFactorized'][f'L{i}'][:]
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L.reshape(kpt_num, mo_num_per_kpt, mo_num_per_kpt, nchol_per_kpt[i], 2)
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L = np.einsum("ijklm->ilkjm", A, B)
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L_list.append(L)
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#(6, 5184, 2)
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"""
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for cmplx in range(2):
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for ao_idx_i in range(ao_num_per_kpt):
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for ao_idx_j in range(ao_num_per_kpt):
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for chol_idx in range(nchol_per_kpt[i]):
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for kpt_idx in range(kpt_num):
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ao_chol_two_e_ints[cmplx][ao_idx_i][ao_idx_j][chol_idx][kpt_idx][i] = L[kpt_idx][ao_idx_i][ao_idx_j][chol_idx][cmplx]
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"""
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mo_chol_two_e_ints = np.vstack(L_list)
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mo_chol_two_e_ints = mo_chol_two_e_ints.transpose()
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ezfio.set_chol_mo_integrals_complex(mo_chol_two_e_ints)
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return
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def convert_kpts(filename,qph5path,qmcpack=True):
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ezfio.set_file(filename)
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ezfio.set_nuclei_is_complex(True)
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with h5py.File(qph5path,'r') as qph5:
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kpt_num = qph5['nuclei'].attrs['kpt_num']
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nucl_num = qph5['nuclei'].attrs['nucl_num']
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@ -313,16 +333,16 @@ def convert_kpts(filename,qph5path,qmcpack=True):
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mo_num = qph5['mo_basis'].attrs['mo_num']
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elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num']
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elec_beta_num = qph5['electrons'].attrs['elec_beta_num']
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ezfio.set_nuclei_kpt_num(kpt_num)
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kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2
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ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
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# don't multiply nuclei by kpt_num
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# work in k-space, not in equivalent supercell
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nucl_num_per_kpt = nucl_num
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nucl_num_per_kpt = nucl_num
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ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
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# these are totals (kpt_num * num_per_kpt)
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# need to change if we want to truncate orbital space within pyscf
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ezfio.set_ao_basis_ao_num(ao_num)
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@ -331,9 +351,9 @@ def convert_kpts(filename,qph5path,qmcpack=True):
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ezfio.set_mo_basis_mo_num_per_kpt(mo_num//kpt_num)
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ezfio.electrons_elec_alpha_num = elec_alpha_num
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ezfio.electrons_elec_beta_num = elec_beta_num
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##ao_num = mo_num
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##Important !
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#import math
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@ -343,57 +363,57 @@ def convert_kpts(filename,qph5path,qmcpack=True):
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#
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#ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts)
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#ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts)
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#ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
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#ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
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#ezfio.set_utils_num_kpts(n_kpts)
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#ezfio.set_integrals_bielec_df_num(n_aux)
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#(old)Important
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#ezfio.set_nuclei_nucl_num(nucl_num)
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#ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
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#ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
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#ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
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with h5py.File(qph5path,'r') as qph5:
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nucl_charge=qph5['nuclei/nucl_charge'][()].tolist()
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nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist()
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nucl_label=qph5['nuclei/nucl_label'][()].tolist()
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nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion']
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ezfio.set_nuclei_nucl_charge(nucl_charge)
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ezfio.set_nuclei_nucl_coord(nucl_coord)
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if isinstance(nucl_label[0],bytes):
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nucl_label = list(map(lambda x:x.decode(),nucl_label))
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ezfio.set_nuclei_nucl_label(nucl_label)
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ezfio.set_nuclei_io_nuclear_repulsion('Read')
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ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
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##########################################
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# #
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# Basis(Dummy) #
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# #
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##########################################
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with h5py.File(qph5path,'r') as qph5:
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ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis'])
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ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist())
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#Just need one (can clean this up later)
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ao_prim_num_max = 5
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d = [ [0] *ao_prim_num_max]*ao_num
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ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num)
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ezfio.set_ao_basis_ao_power(d)
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ezfio.set_ao_basis_ao_coef(d)
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ezfio.set_ao_basis_ao_expo(d)
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###########################################
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## #
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## Pseudo #
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@ -431,7 +451,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
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# ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist())
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# ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist())
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##########################################
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# #
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# Basis(QMC) #
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@ -448,7 +468,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
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ezfio.set_qmcpack_qmc_lbas(qph5['qmcpack/qmc_lbas'][()].tolist())
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ezfio.set_qmcpack_qmc_coef(qph5['qmcpack/qmc_coef'][()].tolist())
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ezfio.set_qmcpack_qmc_expo(qph5['qmcpack/qmc_expo'][()].tolist())
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ezfio.set_qmcpack_qmc_pbc(qph5['qmcpack'].attrs['PBC'])
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ezfio.set_qmcpack_qmc_cart(qph5['qmcpack'].attrs['cart'])
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ezfio.set_qmcpack_qmc_pseudo(qph5['qmcpack'].attrs['Pseudo'])
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@ -466,15 +486,15 @@ def convert_kpts(filename,qph5path,qmcpack=True):
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print("to create ezfio without qmcpack data, use 'qp_convert_h5_to_ezfio --noqmc'")
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raise
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##########################################
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# #
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# MO Coef #
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# #
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##########################################
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with h5py.File(qph5path,'r') as qph5:
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mo_coef_kpts = qph5['mo_basis/mo_coef_kpts'][()].tolist()
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mo_coef_cplx = qph5['mo_basis/mo_coef_complex'][()].tolist()
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@ -482,63 +502,63 @@ def convert_kpts(filename,qph5path,qmcpack=True):
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ezfio.set_mo_basis_mo_coef_complex(mo_coef_cplx)
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#maybe fix qp so we don't need this?
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#ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num])
|
||||
|
||||
|
||||
|
||||
|
||||
##########################################
|
||||
# #
|
||||
# Integrals Mono #
|
||||
# #
|
||||
##########################################
|
||||
|
||||
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
if 'ao_one_e_ints' in qph5.keys():
|
||||
kin_ao_reim=qph5['ao_one_e_ints/ao_integrals_kinetic_kpts'][()].tolist()
|
||||
ovlp_ao_reim=qph5['ao_one_e_ints/ao_integrals_overlap_kpts'][()].tolist()
|
||||
ne_ao_reim=qph5['ao_one_e_ints/ao_integrals_n_e_kpts'][()].tolist()
|
||||
|
||||
|
||||
ezfio.set_ao_one_e_ints_ao_integrals_kinetic_kpts(kin_ao_reim)
|
||||
ezfio.set_ao_one_e_ints_ao_integrals_overlap_kpts(ovlp_ao_reim)
|
||||
ezfio.set_ao_one_e_ints_ao_integrals_n_e_kpts(ne_ao_reim)
|
||||
|
||||
|
||||
ezfio.set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
|
||||
ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read')
|
||||
ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
|
||||
|
||||
|
||||
|
||||
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
if 'mo_one_e_ints' in qph5.keys():
|
||||
kin_mo_reim=qph5['mo_one_e_ints/mo_integrals_kinetic_kpts'][()].tolist()
|
||||
ovlp_mo_reim=qph5['mo_one_e_ints/mo_integrals_overlap_kpts'][()].tolist()
|
||||
ne_mo_reim=qph5['mo_one_e_ints/mo_integrals_n_e_kpts'][()].tolist()
|
||||
|
||||
|
||||
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_kpts(kin_mo_reim)
|
||||
ezfio.set_mo_one_e_ints_mo_integrals_overlap_kpts(ovlp_mo_reim)
|
||||
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
|
||||
ezfio.set_mo_one_e_ints_mo_integrals_n_e_kpts(ne_mo_reim)
|
||||
|
||||
|
||||
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
|
||||
ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
|
||||
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
|
||||
ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
|
||||
|
||||
|
||||
##########################################
|
||||
# #
|
||||
# k-points #
|
||||
# #
|
||||
##########################################
|
||||
|
||||
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
kconserv = qph5['nuclei/kconserv'][()].tolist()
|
||||
|
||||
|
||||
ezfio.set_nuclei_kconserv(kconserv)
|
||||
ezfio.set_nuclei_io_kconserv('Read')
|
||||
|
||||
|
||||
##########################################
|
||||
# #
|
||||
# Integrals Bi #
|
||||
# #
|
||||
##########################################
|
||||
|
||||
|
||||
# should this be in ao_basis? ao_two_e_ints?
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
if 'ao_two_e_ints' in qph5.keys():
|
||||
@ -552,7 +572,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
|
||||
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist()
|
||||
ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_reim)
|
||||
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
|
||||
|
||||
|
||||
if 'mo_two_e_ints' in qph5.keys():
|
||||
df_num = qph5['ao_two_e_ints'].attrs['df_num']
|
||||
ezfio.set_ao_two_e_ints_df_num(df_num)
|
||||
@ -563,13 +583,13 @@ def convert_kpts(filename,qph5path,qmcpack=True):
|
||||
dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist()
|
||||
ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_reim)
|
||||
ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
|
||||
|
||||
|
||||
return
|
||||
|
||||
def convert_cplx(filename,qph5path):
|
||||
ezfio.set_file(filename)
|
||||
ezfio.set_nuclei_is_complex(True)
|
||||
|
||||
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
kpt_num = qph5['nuclei'].attrs['kpt_num']
|
||||
nucl_num = qph5['nuclei'].attrs['nucl_num']
|
||||
@ -577,25 +597,25 @@ def convert_cplx(filename,qph5path):
|
||||
mo_num = qph5['mo_basis'].attrs['mo_num']
|
||||
elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num']
|
||||
elec_beta_num = qph5['electrons'].attrs['elec_beta_num']
|
||||
|
||||
|
||||
ezfio.set_nuclei_kpt_num(kpt_num)
|
||||
kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2
|
||||
ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
|
||||
|
||||
|
||||
# don't multiply nuclei by kpt_num
|
||||
# work in k-space, not in equivalent supercell
|
||||
nucl_num_per_kpt = nucl_num
|
||||
nucl_num_per_kpt = nucl_num
|
||||
ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
|
||||
|
||||
|
||||
# these are totals (kpt_num * num_per_kpt)
|
||||
# need to change if we want to truncate orbital space within pyscf
|
||||
ezfio.set_ao_basis_ao_num(ao_num)
|
||||
ezfio.set_mo_basis_mo_num(mo_num)
|
||||
ezfio.electrons_elec_alpha_num = elec_alpha_num
|
||||
ezfio.electrons_elec_beta_num = elec_beta_num
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
##ao_num = mo_num
|
||||
##Important !
|
||||
#import math
|
||||
@ -605,56 +625,56 @@ def convert_cplx(filename,qph5path):
|
||||
#
|
||||
#ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts)
|
||||
#ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts)
|
||||
|
||||
|
||||
#ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
|
||||
#ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
|
||||
|
||||
|
||||
#ezfio.set_utils_num_kpts(n_kpts)
|
||||
#ezfio.set_integrals_bielec_df_num(n_aux)
|
||||
|
||||
|
||||
#(old)Important
|
||||
#ezfio.set_nuclei_nucl_num(nucl_num)
|
||||
#ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
|
||||
#ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
|
||||
#ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
|
||||
|
||||
|
||||
|
||||
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
nucl_charge=qph5['nuclei/nucl_charge'][()].tolist()
|
||||
nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist()
|
||||
nucl_label=qph5['nuclei/nucl_label'][()].tolist()
|
||||
nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion']
|
||||
|
||||
|
||||
ezfio.set_nuclei_nucl_charge(nucl_charge)
|
||||
ezfio.set_nuclei_nucl_coord(nucl_coord)
|
||||
if isinstance(nucl_label[0],bytes):
|
||||
nucl_label = list(map(lambda x:x.decode(),nucl_label))
|
||||
ezfio.set_nuclei_nucl_label(nucl_label)
|
||||
|
||||
|
||||
ezfio.set_nuclei_io_nuclear_repulsion('Read')
|
||||
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
||||
|
||||
|
||||
|
||||
|
||||
##########################################
|
||||
# #
|
||||
# Basis #
|
||||
# #
|
||||
##########################################
|
||||
|
||||
|
||||
# with h5py.File(qph5path,'r') as qph5:
|
||||
# ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis'])
|
||||
# ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist())
|
||||
#
|
||||
#
|
||||
#
|
||||
#
|
||||
# #Just need one (can clean this up later)
|
||||
# ao_prim_num_max = 5
|
||||
#
|
||||
#
|
||||
# d = [ [0] *ao_prim_num_max]*ao_num
|
||||
# ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num)
|
||||
# ezfio.set_ao_basis_ao_power(d)
|
||||
# ezfio.set_ao_basis_ao_coef(d)
|
||||
# ezfio.set_ao_basis_ao_expo(d)
|
||||
|
||||
|
||||
##########################################
|
||||
# #
|
||||
# Basis #
|
||||
@ -692,78 +712,78 @@ def convert_cplx(filename,qph5path):
|
||||
ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist())
|
||||
ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist())
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
##########################################
|
||||
# #
|
||||
# MO Coef #
|
||||
# #
|
||||
##########################################
|
||||
|
||||
|
||||
|
||||
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
mo_coef_reim = qph5['mo_basis/mo_coef_complex'][()].tolist()
|
||||
ezfio.set_mo_basis_mo_coef_complex(mo_coef_reim)
|
||||
#maybe fix qp so we don't need this?
|
||||
#ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num])
|
||||
|
||||
|
||||
|
||||
|
||||
##########################################
|
||||
# #
|
||||
# Integrals Mono #
|
||||
# #
|
||||
##########################################
|
||||
|
||||
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
if 'ao_one_e_ints' in qph5.keys():
|
||||
kin_ao_reim=qph5['ao_one_e_ints/ao_integrals_kinetic'][()].tolist()
|
||||
ovlp_ao_reim=qph5['ao_one_e_ints/ao_integrals_overlap'][()].tolist()
|
||||
ne_ao_reim=qph5['ao_one_e_ints/ao_integrals_n_e'][()].tolist()
|
||||
|
||||
|
||||
ezfio.set_ao_one_e_ints_ao_integrals_kinetic_complex(kin_ao_reim)
|
||||
ezfio.set_ao_one_e_ints_ao_integrals_overlap_complex(ovlp_ao_reim)
|
||||
ezfio.set_ao_one_e_ints_ao_integrals_n_e_complex(ne_ao_reim)
|
||||
|
||||
|
||||
ezfio.set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
|
||||
ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read')
|
||||
ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
|
||||
|
||||
|
||||
|
||||
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
if 'mo_one_e_ints' in qph5.keys():
|
||||
kin_mo_reim=qph5['mo_one_e_ints/mo_integrals_kinetic'][()].tolist()
|
||||
#ovlp_mo_reim=qph5['mo_one_e_ints/mo_integrals_overlap'][()].tolist()
|
||||
ne_mo_reim=qph5['mo_one_e_ints/mo_integrals_n_e'][()].tolist()
|
||||
|
||||
|
||||
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_complex(kin_mo_reim)
|
||||
#ezfio.set_mo_one_e_ints_mo_integrals_overlap_complex(ovlp_mo_reim)
|
||||
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
|
||||
ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
|
||||
|
||||
|
||||
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
|
||||
#ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
|
||||
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
|
||||
ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
|
||||
|
||||
|
||||
##########################################
|
||||
# #
|
||||
# k-points #
|
||||
# #
|
||||
##########################################
|
||||
|
||||
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
kconserv = qph5['nuclei/kconserv'][()].tolist()
|
||||
|
||||
|
||||
ezfio.set_nuclei_kconserv(kconserv)
|
||||
ezfio.set_nuclei_io_kconserv('Read')
|
||||
|
||||
|
||||
##########################################
|
||||
# #
|
||||
# Integrals Bi #
|
||||
# #
|
||||
##########################################
|
||||
|
||||
|
||||
# should this be in ao_basis? ao_two_e_ints?
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
if 'ao_two_e_ints' in qph5.keys():
|
||||
@ -777,7 +797,7 @@ def convert_cplx(filename,qph5path):
|
||||
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist()
|
||||
ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_reim)
|
||||
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
|
||||
|
||||
|
||||
if 'mo_two_e_ints' in qph5.keys():
|
||||
df_num = qph5['ao_two_e_ints'].attrs['df_num']
|
||||
ezfio.set_ao_two_e_ints_df_num(df_num)
|
||||
@ -788,9 +808,9 @@ def convert_cplx(filename,qph5path):
|
||||
dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist()
|
||||
ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_reim)
|
||||
ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
|
||||
|
||||
|
||||
return
|
||||
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
ARGUMENTS = docopt(__doc__)
|
||||
@ -827,4 +847,3 @@ if __name__ == '__main__':
|
||||
#
|
||||
#to be sure your MOs will be orthogonal, which is not the case when
|
||||
#the MOs are read from output files (not enough precision in output).""")
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user