From 9c49be2f593a53db6eb9dca3ace347559d307a68 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 23 Feb 2024 13:16:55 +0100 Subject: [PATCH] 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")