From 779383261381e500e3a006ebd7facaa1aa730e4e Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 23 Oct 2019 02:50:11 +0200 Subject: [PATCH] tunning the neworbs --- src/casscf/neworbs.irp.f | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/casscf/neworbs.irp.f b/src/casscf/neworbs.irp.f index 16f1aaf3..06a89318 100644 --- a/src/casscf/neworbs.irp.f +++ b/src/casscf/neworbs.irp.f @@ -123,12 +123,14 @@ BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ] NewOrbs, size(NewOrbs,1)) level_shift_casscf *= 0.5D0 + level_shift_casscf = max(level_shift_casscf,0.002d0) !touch level_shift_casscf else if(best_vector_ovrlp_casscf.ne.1.and.n_orb_swap.ne.0)then print*,'Taking the lowest root for the CASSCF' print*,'!!! SWAPPING MOS !!!!!!' level_shift_casscf *= 2.D0 + level_shift_casscf = min(level_shift_casscf,0.5d0) print*,'level_shift_casscf = ',level_shift_casscf NewOrbs = switch_mo_coef !mo_coef = switch_mo_coef @@ -137,6 +139,7 @@ BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ] !stop else level_shift_casscf *= 0.5D0 + level_shift_casscf = max(level_shift_casscf,0.002d0) !touch level_shift_casscf call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, & NatOrbsFCI, size(NatOrbsFCI,1), &