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Update qp_import_trexio.py

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If True the export under trexio format followed by the import under trexio format leads to a wrong energy
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Yann Damour 2025-01-17 04:24:27 +01:00 committed by GitHub
parent 2e95a05366
commit b0191f2c72
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scripts/qp_import_trexio.py
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@ -195,7 +195,7 @@ def write_ezfio(trexio_filename, filename):
prim_factor = trexio.read_basis_prim_factor(trexio_file)
for i,p in enumerate(prim_factor):
coefficient[i] *= prim_factor[i]
ezfio.set_ao_basis_primitives_normalized(True)
ezfio.set_ao_basis_primitives_normalized(False)
ezfio.set_basis_prim_coef(coefficient)
elif basis_type.lower() == "numerical":