PTEROSOR/QuantumPackage
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Fix PySCF import

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This commit is contained in:
Anthony Scemama 2024-12-03 13:44:55 +01:00
parent 80e0aaec6b
commit 5dec303871
1 changed files with 6 additions and 4 deletions
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scripts/qp_import_trexio.py
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@ -264,9 +264,6 @@ def write_ezfio(trexio_filename, filename):
except: except:
cartesian = True cartesian = True
ao_num = trexio.read_ao_num(trexio_file)
ezfio.set_ao_basis_ao_num(ao_num)
trexio_file_cart = trexio_file trexio_file_cart = trexio_file
if basis_type.lower() == "gaussian" and not cartesian: if basis_type.lower() == "gaussian" and not cartesian:
try: try:
@ -280,8 +277,12 @@ def write_ezfio(trexio_filename, filename):
except: except:
pass pass
ao_num = trexio.read_ao_num(trexio_file_cart)
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() == "gaussian" and shell_num > 0:
ao_shell = trexio.read_ao_shell(trexio_file) 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)
@ -316,6 +317,7 @@ def write_ezfio(trexio_filename, filename):
exponent.append(expo[i]) exponent.append(expo[i])
num_prim.append(num_prim0[i]) num_prim.append(num_prim0[i])
print (len(coefficient), ao_num)
assert (len(coefficient) == ao_num) assert (len(coefficient) == ao_num)
ezfio.set_ao_basis_ao_power(power_x + power_y + power_z) ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
ezfio.set_ao_basis_ao_prim_num(num_prim) ezfio.set_ao_basis_ao_prim_num(num_prim)