mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-31 08:13:43 +02:00
tunning the neworbs
This commit is contained in:
parent
99a3071489
commit
7793832613
@ -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), &
|
||||
|
Loading…
Reference in New Issue
Block a user