PTEROSOR/QuantumPackage
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AbdAmmar 2024-04-07 00:43:32 +02:00
parent 1a36d974b0
commit e65d7913bf
1 changed files with 2 additions and 2 deletions
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4
bin/qp_convert_output_to_ezfio
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@ -227,8 +227,8 @@ def write_ezfio(res, filename):
shell_index += [nshell_tot] * len(b.prim) shell_index += [nshell_tot] * len(b.prim)
shell_num = len(ang_mom) shell_num = len(ang_mom)
assert(shell_index[0] = 1) assert(shell_index[0] == 1)
assert(shell_index[-1] = shell_num) assert(shell_index[-1] == shell_num)
# ~#~#~#~#~ # # ~#~#~#~#~ #
# W r i t e # # W r i t e #