PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-08 07:03:52 +01:00
Code Releases Activity

tunning the neworbs

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/casscf/neworbs.irp.f
View File

@ -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), &