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keep madelung const separate from enuc in converter

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This commit is contained in:
Kevin Gasperich 2023-09-15 15:52:15 -05:00
parent cae2908604
commit 91a040fa81
2 changed files with 3 additions and 1 deletions
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2
bin/qp_convert_h5_to_ezfio
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@ -936,6 +936,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist()
nucl_label=qph5['nuclei/nucl_label'][()].tolist()
nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion']
madconst = qph5['nuclei'].attrs.get('madelung_const',default=0)
ezfio.set_nuclei_nucl_charge(nucl_charge)
ezfio.set_nuclei_nucl_coord(nucl_coord)
@ -945,6 +946,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
ezfio.set_nuclei_io_nuclear_repulsion('Read')
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
ezfio.set_nuclei_madelung_constant(madconst)
##########################################

2
src/utils_complex/MolPyscfToQPkpts.py
View File

@ -858,7 +858,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
with h5py.File(qph5path,'a') as qph5:
qph5['nuclei'].attrs['nuclear_repulsion']=e_nuc
qph5['nuclei'].attrs['madelung_pyscf']=madelung
qph5['nuclei'].attrs['madelung_const']=madelung
##########################################
# #