From b5637661fa80c3277df196d52a8ceb4cc0a38106 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 Nov 2023 13:10:14 +0100 Subject: [PATCH] Fix shell_index when converting file --- bin/qp_convert_output_to_ezfio | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 091423e4..32721e1e 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -224,14 +224,18 @@ def write_ezfio(res, filename): exponent += [p.expo for p in b.prim] ang_mom.append(str.count(s, "z")) shell_prim_num.append(len(b.prim)) - shell_index += [nshell_tot+1] * len(b.prim) + shell_index += [nshell_tot] * len(b.prim) + + shell_num = len(ang_mom) + assert(shell_index[0] = 1) + assert(shell_index[-1] = shell_num) # ~#~#~#~#~ # # W r i t e # # ~#~#~#~#~ # ezfio.set_basis_basis("Read from ResultsFile") - ezfio.set_basis_shell_num(len(ang_mom)) + ezfio.set_basis_shell_num(shell_num) ezfio.set_basis_basis_nucleus_index(nucl_index) ezfio.set_basis_prim_num(len(coefficient))