From 23e8789df6e5c54ad51489b88f02fe56998bdc5c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 12 Oct 2021 15:55:44 +0200 Subject: [PATCH] Update occ_num in qp_convert_output_to_ezfio --- bin/qp_convert_output_to_ezfio | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index b6e99176..1c7394fc 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -289,12 +289,17 @@ def write_ezfio(res, filename): for i in range(mo_num): energies.append(MOs[i].eigenvalue) + OccNum = [] if res.occ_num is not None: - OccNum = [] for i in MOindices: OccNum.append(res.occ_num[MO_type][i]) + else: + for i in range(res.num_beta): + OccNum.append(2.) + for i in range(res.num_beta,res.num_alpha): + OccNum.append(1.) - while len(OccNum) < mo_num: + while len(OccNum) < mo_num: OccNum.append(0.) MoMatrix = [] @@ -317,8 +322,9 @@ def write_ezfio(res, filename): # ~#~#~#~#~ # ezfio.set_mo_basis_mo_num(mo_num) - ezfio.set_mo_basis_mo_occ(OccNum) ezfio.set_mo_basis_mo_coef(MoMatrix) + ezfio.set_mo_basis_mo_occ(OccNum) + print("OK")