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quantum_package/plugins/FOBOCI/fobo_scf.irp.f
Anthony Scemama ca973a1e92 Revert "Bugs to fix (#50)" (#51)
This reverts commit 94f01c0892.
2017-04-20 08:45:56 +02:00

66 lines
1.8 KiB
Fortran

program foboscf
implicit none
!if(disk_access_ao_integrals == "None" .or. disk_access_ao_integrals == "Read" )then
! disk_access_ao_integrals = "Write"
! touch disk_access_ao_integrals
!endif
!print*, 'disk_access_ao_integrals',disk_access_ao_integrals
no_oa_or_av_opt = .True.
touch no_oa_or_av_opt
call run_prepare
call routine_fobo_scf
call save_mos
end
subroutine run_prepare
implicit none
! no_oa_or_av_opt = .False.
! touch no_oa_or_av_opt
call damping_SCF
call diag_inactive_virt_and_update_mos
end
subroutine routine_fobo_scf
implicit none
integer :: i,j
print*,''
print*,''
character*(64) :: label
label = "Natural"
do i = 1, 5
print*,'*******************************************************************************'
print*,'*******************************************************************************'
print*,'FOBO-SCF Iteration ',i
print*, 'ao_bielec_integrals_in_map = ',ao_bielec_integrals_in_map
print*,'*******************************************************************************'
print*,'*******************************************************************************'
if(speed_up_convergence_foboscf)then
if(i==3)then
threshold_lmct = max(threshold_lmct,0.001)
threshold_mlct = max(threshold_mlct,0.05)
soft_touch threshold_lmct threshold_mlct
endif
if(i==4)then
threshold_lmct = max(threshold_lmct,0.005)
threshold_mlct = max(threshold_mlct,0.07)
soft_touch threshold_lmct threshold_mlct
endif
if(i==5)then
threshold_lmct = max(threshold_lmct,0.01)
threshold_mlct = max(threshold_mlct,0.1)
soft_touch threshold_lmct threshold_mlct
endif
endif
call FOBOCI_lmct_mlct_old_thr(i)
call save_osoci_natural_mos
call damping_SCF
call diag_inactive_virt_and_update_mos
call clear_mo_map
call provide_properties
enddo
end