From 5444388a054fb66c200dc49cd7fb15148974fc4c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 11 Jun 2010 13:17:33 +0200 Subject: [PATCH] Bug natural orbitals GAMESS --- bin/to_ezfio.py | 4 ++++ src/test_1d.irp.f | 4 ++-- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/bin/to_ezfio.py b/bin/to_ezfio.py index e2e3466..2ff277b 100755 --- a/bin/to_ezfio.py +++ b/bin/to_ezfio.py @@ -100,6 +100,10 @@ def write_ezfioFile(res,filename): ezfio.mo_basis_mo_tot_num = mo_tot_num MoTag = res.mo_types[-1] + if MoTag == 'Natural': + res.mo_types.pop() + MoTag = res.mo_types[-1] + print MoTag try: newocc = [0. for i in range(mo_tot_num)] while len(res.occ_num[MoTag]) < mo_tot_num: diff --git a/src/test_1d.irp.f b/src/test_1d.irp.f index 2fe848a..79e3112 100644 --- a/src/test_1d.irp.f +++ b/src/test_1d.irp.f @@ -13,7 +13,7 @@ subroutine run do i=-40,40 point(3) = real(i)/20. TOUCH point -! print *, point(3), eplf_value_p, eplf_up_up, eplf_up_dn - print *, point(3), density_alpha_value_p + print *, point(3), eplf_value_p, eplf_up_up, eplf_up_dn +! print *, point(3), density_beta_value_p enddo end