LCPQ/qp2
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Further basis spoofing for NAO import

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joguenzl 2025-03-17 15:50:45 +01:00
parent 081df88585
commit a4b2bea36f
1 changed files with 5 additions and 1 deletions
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6
scripts/qp_import_trexio.py
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@ -209,6 +209,7 @@ def write_ezfio(trexio_filename, filename):
nucl_index = trexio.read_basis_nucleus_index(trexio_file) nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = [1.]*prim_num exponent = [1.]*prim_num
coefficient = [1.]*prim_num coefficient = [1.]*prim_num
prim_factor = [1.]*prim_num
shell_index = [i for i in range(shell_num)] shell_index = [i for i in range(shell_num)]
ao_shell = trexio.read_ao_shell(trexio_file) ao_shell = trexio.read_ao_shell(trexio_file)
@ -220,6 +221,9 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ]) ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent) ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient) ezfio.set_basis_prim_coef(coefficient)
ezfio.set_basis_prim_normalization_factor(prim_factor)
ezfio.set_basis_primitives_normalized(True)
ezfio.set_basis_ao_normalized(False)
nucl_shell_num = [] nucl_shell_num = []
prev = None prev = None
@ -283,7 +287,7 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_ao_basis_ao_num(ao_num) ezfio.set_ao_basis_ao_num(ao_num)
if cartesian and basis_type.lower() == "gaussian" and shell_num > 0: if cartesian and basis_type.lower() in ["gaussian", "numerical"] and shell_num > 0:
ao_shell = trexio.read_ao_shell(trexio_file_cart) ao_shell = trexio.read_ao_shell(trexio_file_cart)
at = [ nucl_index[i]+1 for i in ao_shell ] at = [ nucl_index[i]+1 for i in ao_shell ]
ezfio.set_ao_basis_ao_nucl(at) ezfio.set_ao_basis_ao_nucl(at)