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Merge pull request #362 from QuantumPackage/Ydrnan-patch-1

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primitives_normalized false qp_import_trexio.py
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Anthony Scemama 2025-01-20 18:40:44 +01:00 committed by GitHub
commit 1b7f92e604
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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) prim_factor = trexio.read_basis_prim_factor(trexio_file)
for i,p in enumerate(prim_factor): for i,p in enumerate(prim_factor):
coefficient[i] *= prim_factor[i] 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) ezfio.set_basis_prim_coef(coefficient)
elif basis_type.lower() == "numerical": elif basis_type.lower() == "numerical":