diff --git a/bin/qp_convert_h5_to_ezfio b/bin/qp_convert_h5_to_ezfio index ad5c4dbe..f3e78d53 100755 --- a/bin/qp_convert_h5_to_ezfio +++ b/bin/qp_convert_h5_to_ezfio @@ -288,11 +288,7 @@ def convert_mol(filename,qph5path): def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True): import json from scipy.linalg import block_diag - #dump_fci, dump_cd = (False, False) - dump_fci, dump_cd = (True, False) - #dump_fci, dump_cd = (False, True) - #dump_fci2 = True - dump_fci2 = False + dump_fci, dump_cd, dump_fci2 = (False, False, False) ezfio.set_file(filename) ezfio.set_nuclei_is_complex(True) @@ -495,11 +491,11 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True): # should this be in ao_basis? ao_two_e_ints? with h5py.File(qph5path,'r') as qph5: nchol_per_kpt_all = qph5['Hamiltonian']['NCholPerKP'][:] - print(nchol_per_kpt_all) + print(f'nchol_per_kpt_full = {nchol_per_kpt_all}') #nchol_per_kpt = nchol_per_kpt_all[nchol_per_kpt_all != 0] nchol_per_kpt = nchol_per_kpt_all[np.array(unique_k_idx,dtype=int)-1] - print(nchol_per_kpt) - print(unique_k_idx) + print(f'nchol_per_kpt = {nchol_per_kpt}') + print(f'unique_k_idx = {unique_k_idx}') #for i in range(kpt_num): # if i+1 in unique_k_idx: # print('* ',i,nchol_per_kpt_all[i]) @@ -515,11 +511,11 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True): #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))) L_list = [] L_all = np.zeros((unique_kpt_num, kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt_max,2),dtype=np.float64) - print(kpt_sparse_map) - print(np.array(unique_k_idx)-1) + print(f'kpt_sparse_map = {kpt_sparse_map}') + print(f'unique_k_idx-1 = {np.array(unique_k_idx)-1}') for i in range(unique_kpt_num): ki = unique_k_idx[i]-1 - print(i, ki) + #print(i, ki) L_i = qph5[f'Hamiltonian/KPFactorized/L{ki}'][()].reshape((kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt[kpt_sparse_map[ki]-1], 2)) #L.reshape(kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt[i], 2) #L = np.einsum("ijklm->ilkjm", A, B) @@ -839,6 +835,7 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True): ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read') """ else: + raise NotImplementedError """ ezfio.set_io_chol_mo_integrals('Read') df_num = qph5['ao_two_e_ints'].attrs['df_num']