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adding chol_num info and function framework
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amandadumi
Kevin Gasperich
parent
618df9eed5
commit
3a7e30af73
1
.gitignore
vendored
1
.gitignore
vendored
@ -3,7 +3,6 @@ quantum_package_static.tar.gz
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build.ninja
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.ninja_log
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.ninja_deps
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bin/
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lib/
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config/qp_create_ninja.pickle
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src/*/.gitignore
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@ -149,6 +149,134 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
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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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kpt_num = qph5['Hamiltonian']['KPoints'].shape[0]
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elec_alpha_num = qph5['Hamiltonian']['dims'][4]
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elec_beta_num = qph5['Hamiltonian']['dims'][5]
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orb_num = qph5['Hamiltonian']['dims'][3]
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try:
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is_ao = json.loads(qph5['metadata'][()].decode("utf-8").replace("'",'"'))['ortho_ao']
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if is_ao:
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ao_num = orb_num
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elif is_ao ==False:
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mo_num = orb_num
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else:
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raise ValueError('Problem with ortho_ao key in metadata')
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except:
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raise UnicodeDecodeError('metadata not correctly parsed from HDF5 file')
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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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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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ezfio.set_mo_basis_mo_num(mo_num)
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ezfio.set_ao_basis_ao_num_per_kpt(ao_num//kpt_num)
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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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##########################################
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# #
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# Basis #
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# #
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##########################################
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#TODO
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##########################################
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# #
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# MOCoeff #
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# #
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##########################################
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#TODO
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##########################################
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# #
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# Integrals Mono #
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# #
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##########################################
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"""
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with h5py.File(qph5path,'r') as qph5:
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if is_ao:
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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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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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"""
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##########################################
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# #
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# k-points #
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# #
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##########################################
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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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##########################################
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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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ezfio.set_chol_num(nchol_per_kpt)
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ezfio.set_chol_num_max(max(nchol_per_kpt))
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if is_ao:
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ezfio.set_io_chol_ao_integrals('Read')
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"""
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df_num = qph5['ao_two_e_ints'].attrs['df_num']
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ezfio.set_ao_two_e_ints_df_num(df_num)
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if 'df_ao_integrals' in qph5['ao_two_e_ints'].keys():
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dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist()
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ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_reim)
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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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ezfio.set_ao_two_e_ints_df_num(df_num)
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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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def convert_kpts(filename,qph5path,qmcpack=True):
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ezfio.set_file(filename)
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@ -662,7 +790,7 @@ if __name__ == '__main__':
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print("Using RMG and AFQMC h5")
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convert_kpts_cd(EZFIO_FILE,FILE,qmcpack)
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else:
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convert_kpts(EZFIO_FILE,FILE,qmcpack)
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convert_kpts(EZFIO_FILE,FILE,qmcpack)
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else:
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print("converting HDF5 to EZFIO for molecular system")
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convert_mol(EZFIO_FILE,FILE)
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