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working on rmg converter

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This commit is contained in:
Kevin Gasperich 2022-06-29 13:20:22 -05:00
parent 272f7fdc30
commit 7b3b10e143
1 changed files with 12 additions and 7 deletions
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19
bin/qp_convert_h5_to_ezfio
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@ -3,13 +3,13 @@
convert hdf5 output (e.g. from PySCF) to ezfio convert hdf5 output (e.g. from PySCF) to ezfio
Usage: Usage:
qp_convert_h5_to_ezfio [--noqmc] [-o EZFIO_DIR] FILE qp_convert_h5_to_ezfio [--noqmc] [--rmg] [-o EZFIO_DIR] FILE
Options: Options:
-o --output=EZFIO_DIR Produced directory -o --output=EZFIO_DIR Produced directory
by default is FILE.ezfio by default is FILE.ezfio
--noqmc don't include basis, cell, etc. for QMCPACK --noqmc don't include basis, cell, etc. for QMCPACK
-cd h5 contains cholesky decomposition informatin, these h5 result from RMG and the pyscf AFQMC converter of QMCPACK. --rmg h5 contains cholesky decomposition informatin, these h5 result from RMG and the pyscf AFQMC converter of QMCPACK.
""" """
from ezfio import ezfio from ezfio import ezfio
@ -175,6 +175,7 @@ def convert_mol(filename,qph5path):
return return
def convert_kpts_cd(filename,qph5path,qmcpack=True): def convert_kpts_cd(filename,qph5path,qmcpack=True):
import json
ezfio.set_file(filename) ezfio.set_file(filename)
ezfio.set_nuclei_is_complex(True) ezfio.set_nuclei_is_complex(True)
@ -275,7 +276,7 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
unique_k_idx.append(int(i[1:])+1) unique_k_idx.append(int(i[1:])+1)
kpt_sparse_map = np.zeros(kpt_num) kpt_sparse_map = np.zeros(kpt_num)
for i in range(kpt_num): for i in range(kpt_num):
if i+1 is in uniq_k_idx: if i+1 in uniq_k_idx:
kpt_sparse_map[i] = i+1 kpt_sparse_map[i] = i+1
else: else:
kpt_sparse_map[i] = -minusk[i] kpt_sparse_map[i] = -minusk[i]
@ -295,7 +296,7 @@ def convert_kpts_cd(filename,qph5path,qmcpack=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 = qph5['Hamiltonian']['NCholPerKP'][:] nchol_per_kpt = qph5['Hamiltonian']['NCholPerKP'][:]
nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0] nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0]
nchol_per_kpt_max = max(nchol_per_kpt) nchol_per_kpt_max = max(nchol_per_kpt)
@ -871,6 +872,7 @@ if __name__ == '__main__':
FILE = get_full_path(ARGUMENTS['FILE']) FILE = get_full_path(ARGUMENTS['FILE'])
qmcpack = True qmcpack = True
rmg = False
if ARGUMENTS["--output"]: if ARGUMENTS["--output"]:
EZFIO_FILE = get_full_path(ARGUMENTS["--output"]) EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
else: else:
@ -881,10 +883,13 @@ if __name__ == '__main__':
if ARGUMENTS["--rmg"]: if ARGUMENTS["--rmg"]:
rmg = True rmg = True
with h5py.File(FILE,'r') as qph5: with h5py.File(FILE,'r') as qph5:
do_kpts = ('kconserv' in qph5['nuclei'].keys()) try:
if (do_kpts): do_kpts = ('kconserv' in qph5['nuclei'].keys())
except:
do_kpts = False
if (do_kpts or rmg):
print("converting HDF5 to EZFIO for periodic system") print("converting HDF5 to EZFIO for periodic system")
if cd: if rmg:
print("Using RMG and AFQMC h5") print("Using RMG and AFQMC h5")
convert_kpts_cd(EZFIO_FILE,FILE,qmcpack) convert_kpts_cd(EZFIO_FILE,FILE,qmcpack)
else: else: