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