From ad1fd55fe9b969f1476e43a2010cc59f57ac9a8c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 23 Feb 2024 13:08:02 +0100 Subject: [PATCH 1/2] Add mo_symmetry --- src/mo_basis/EZFIO.cfg | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/mo_basis/EZFIO.cfg b/src/mo_basis/EZFIO.cfg index 4c4f1eca..8349c006 100644 --- a/src/mo_basis/EZFIO.cfg +++ b/src/mo_basis/EZFIO.cfg @@ -32,6 +32,12 @@ doc: |MO| occupation numbers interface: ezfio size: (mo_basis.mo_num) +[mo_symmetry] +type: integer +doc: MOs with the same integer belong to the same irrep. +interface: ezfio +size: (mo_basis.mo_num) + [mo_class] type: MO_class doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class` From 9c49be2f593a53db6eb9dca3ace347559d307a68 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 23 Feb 2024 13:16:55 +0100 Subject: [PATCH 2/2] Added mo_symmetry in qp_convert --- bin/qp_convert_output_to_ezfio | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 0523b6a7..0b8484f6 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -309,10 +309,19 @@ def write_ezfio(res, filename): MoMatrix = [] sym0 = [i.sym for i in res.mo_sets[MO_type]] - sym = [i.sym for i in res.mo_sets[MO_type]] + sym = [i.sym for i in res.mo_sets[MO_type]] for i in range(len(sym)): sym[MOmap[i]] = sym0[i] + irrep = {} + for i in sym: + irrep[i] = 0 + + for i, j in enumerate(irrep.keys()): + irrep[j] = i+1 + + sym = [ irrep[k] for k in sym ] + MoMatrix = [] for i in range(len(MOs)): m = MOs[i] @@ -329,6 +338,7 @@ def write_ezfio(res, filename): ezfio.set_mo_basis_mo_num(mo_num) ezfio.set_mo_basis_mo_coef(MoMatrix) ezfio.set_mo_basis_mo_occ(OccNum) + ezfio.set_mo_basis_mo_symmetry(sym) print("OK")