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tunning the neworbs

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This commit is contained in:
Emmanuel Giner 2019-10-23 02:50:11 +02:00
parent 99a3071489
commit 7793832613
1 changed files with 3 additions and 0 deletions
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3
src/casscf/neworbs.irp.f
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@ -123,12 +123,14 @@ BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ]
NewOrbs, size(NewOrbs,1)) NewOrbs, size(NewOrbs,1))
level_shift_casscf *= 0.5D0 level_shift_casscf *= 0.5D0
level_shift_casscf = max(level_shift_casscf,0.002d0)
!touch level_shift_casscf !touch level_shift_casscf
else else
if(best_vector_ovrlp_casscf.ne.1.and.n_orb_swap.ne.0)then if(best_vector_ovrlp_casscf.ne.1.and.n_orb_swap.ne.0)then
print*,'Taking the lowest root for the CASSCF' print*,'Taking the lowest root for the CASSCF'
print*,'!!! SWAPPING MOS !!!!!!' print*,'!!! SWAPPING MOS !!!!!!'
level_shift_casscf *= 2.D0 level_shift_casscf *= 2.D0
level_shift_casscf = min(level_shift_casscf,0.5d0)
print*,'level_shift_casscf = ',level_shift_casscf print*,'level_shift_casscf = ',level_shift_casscf
NewOrbs = switch_mo_coef NewOrbs = switch_mo_coef
!mo_coef = switch_mo_coef !mo_coef = switch_mo_coef
@ -137,6 +139,7 @@ BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ]
!stop !stop
else else
level_shift_casscf *= 0.5D0 level_shift_casscf *= 0.5D0
level_shift_casscf = max(level_shift_casscf,0.002d0)
!touch level_shift_casscf !touch level_shift_casscf
call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, & call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
NatOrbsFCI, size(NatOrbsFCI,1), & NatOrbsFCI, size(NatOrbsFCI,1), &