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cleanup

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This commit is contained in:
Kevin Gasperich 2022-10-06 12:23:59 -05:00
parent 914ef54417
commit 199d5398f4
1 changed files with 8 additions and 11 deletions
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19
bin/qp_convert_h5_to_ezfio
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@ -288,11 +288,7 @@ def convert_mol(filename,qph5path):
def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True): def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
import json import json
from scipy.linalg import block_diag from scipy.linalg import block_diag
#dump_fci, dump_cd = (False, False) dump_fci, dump_cd, dump_fci2 = (False, False, False)
dump_fci, dump_cd = (True, False)
#dump_fci, dump_cd = (False, True)
#dump_fci2 = True
dump_fci2 = False
ezfio.set_file(filename) ezfio.set_file(filename)
ezfio.set_nuclei_is_complex(True) 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? # should this be in ao_basis? ao_two_e_ints?
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
nchol_per_kpt_all = qph5['Hamiltonian']['NCholPerKP'][:] 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[nchol_per_kpt_all != 0]
nchol_per_kpt = nchol_per_kpt_all[np.array(unique_k_idx,dtype=int)-1] nchol_per_kpt = nchol_per_kpt_all[np.array(unique_k_idx,dtype=int)-1]
print(nchol_per_kpt) print(f'nchol_per_kpt = {nchol_per_kpt}')
print(unique_k_idx) print(f'unique_k_idx = {unique_k_idx}')
#for i in range(kpt_num): #for i in range(kpt_num):
# if i+1 in unique_k_idx: # if i+1 in unique_k_idx:
# print('* ',i,nchol_per_kpt_all[i]) # 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))) #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_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) 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(f'kpt_sparse_map = {kpt_sparse_map}')
print(np.array(unique_k_idx)-1) print(f'unique_k_idx-1 = {np.array(unique_k_idx)-1}')
for i in range(unique_kpt_num): for i in range(unique_kpt_num):
ki = unique_k_idx[i]-1 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_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.reshape(kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt[i], 2)
#L = np.einsum("ijklm->ilkjm", A, B) #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') ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
""" """
else: else:
raise NotImplementedError
""" """
ezfio.set_io_chol_mo_integrals('Read') ezfio.set_io_chol_mo_integrals('Read')
df_num = qph5['ao_two_e_ints'].attrs['df_num'] df_num = qph5['ao_two_e_ints'].attrs['df_num']