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Code Issues Releases Wiki Activity

Fixed set_ao_basis_ao_prim_num_max

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This commit is contained in:
Anthony Scemama 2023-04-03 15:53:19 +02:00
parent 533026d3cb
commit ddc3f28a67
1 changed files with 1 additions and 2 deletions
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3
devel/trexio/qp_import_trexio.py
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@ -150,7 +150,6 @@ def write_ezfio(trexio_filename, filename):
nucl_shell_num.append(m) nucl_shell_num.append(m)
m = 0 m = 0
prev = i prev = i
print (len(nucl_shell_num), nucl_num)
assert (len(nucl_shell_num) == nucl_num) assert (len(nucl_shell_num) == nucl_num)
shell_prim_num = [] shell_prim_num = []
@ -239,7 +238,7 @@ def write_ezfio(trexio_filename, filename):
coef.append(coefficient[j]) coef.append(coefficient[j])
expo.append(exponent[j]) expo.append(exponent[j])
ezfio.set_ao_basis_ao_prim_num_max(prim_num_max) # ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
ezfio.set_ao_basis_ao_coef(coef) ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo) ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read from TREXIO") ezfio.set_ao_basis_ao_basis("Read from TREXIO")