mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-23 03:07:34 +02:00
94f01c0892
* Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map
67 lines
1.8 KiB
Fortran
67 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
|
|
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, 10
|
|
call initialize_mo_coef_begin_iteration
|
|
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 reorder_active_orb
|
|
call save_mos
|
|
call clear_mo_map
|
|
call provide_properties
|
|
enddo
|
|
|
|
|
|
|
|
end
|