mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-08-29 23:43:43 +02:00
Fixed set_ao_basis_ao_prim_num_max
This commit is contained in:
parent
533026d3cb
commit
ddc3f28a67
@ -150,7 +150,6 @@ def write_ezfio(trexio_filename, filename):
|
||||
nucl_shell_num.append(m)
|
||||
m = 0
|
||||
prev = i
|
||||
print (len(nucl_shell_num), nucl_num)
|
||||
assert (len(nucl_shell_num) == nucl_num)
|
||||
|
||||
shell_prim_num = []
|
||||
@ -239,7 +238,7 @@ def write_ezfio(trexio_filename, filename):
|
||||
coef.append(coefficient[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_expo(expo)
|
||||
ezfio.set_ao_basis_ao_basis("Read from TREXIO")
|
||||
|
Loading…
Reference in New Issue
Block a user