diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index e7c44b37..0c7ee101 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -142,6 +142,9 @@ def write_ezfio(res, filename): # W r i t e # # ~#~#~#~#~ # + prim_num_max = max(num_prim) + ezfio.set_ao_basis_ao_prim_num_max(prim_num_max) + ezfio.set_ao_basis_ao_num(len(res.basis)) ezfio.set_ao_basis_ao_nucl(at) ezfio.set_ao_basis_ao_prim_num(num_prim) @@ -162,11 +165,9 @@ def write_ezfio(res, filename): # P a r s i n g # # ~#~#~#~#~#~#~ # - prim_num_max = ezfio.get_ao_basis_ao_prim_num_max() for i in range(len(res.basis)): - coefficient[ - i] += [0. for j in range(len(coefficient[i]), prim_num_max)] + coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)] exponent[i] += [0. for j in range(len(exponent[i]), prim_num_max)] coefficient = reduce(lambda x, y: x + y, coefficient, [])