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New version of FOBOCI
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8885297493
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@ -17,6 +17,7 @@
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integer :: degree_respect_to_HF_l,index_ref_generators_restart
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integer :: degree_respect_to_HF_l,index_ref_generators_restart
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double precision :: inv_coef_ref_generators_restart
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double precision :: inv_coef_ref_generators_restart
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integer :: i
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integer :: i
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print*, 'providing the one_body_dm_mo_alpha_generators_restart'
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do i = 1, N_det_generators_restart
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do i = 1, N_det_generators_restart
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! Find the reference determinant for intermediate normalization
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! Find the reference determinant for intermediate normalization
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@ -26,7 +26,8 @@ subroutine routine_fobo_scf
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print*,''
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print*,''
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character*(64) :: label
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character*(64) :: label
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label = "Natural"
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label = "Natural"
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do i = 1, 1
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do i = 1, 10
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call initialize_mo_coef_begin_iteration
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print*,'*******************************************************************************'
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print*,'*******************************************************************************'
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print*,'*******************************************************************************'
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print*,'*******************************************************************************'
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print*,'FOBO-SCF Iteration ',i
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print*,'FOBO-SCF Iteration ',i
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@ -52,8 +53,10 @@ subroutine routine_fobo_scf
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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 FOBOCI_lmct_mlct_old_thr(i)
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call save_osoci_natural_mos
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call save_osoci_natural_mos
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! call damping_SCF
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call damping_SCF
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call diag_inactive_virt_and_update_mos
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call diag_inactive_virt_and_update_mos
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call reorder_active_orb
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call save_mos
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call clear_mo_map
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call clear_mo_map
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call provide_properties
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call provide_properties
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enddo
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enddo
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@ -40,6 +40,7 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter)
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logical :: lmct
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logical :: lmct
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double precision, allocatable :: psi_singles_coef(:,:)
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double precision, allocatable :: psi_singles_coef(:,:)
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logical :: exit_loop
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logical :: exit_loop
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call update_generators_restart_coef
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allocate( zero_bitmask(N_int,2) )
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allocate( zero_bitmask(N_int,2) )
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do i = 1, n_inact_orb
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do i = 1, n_inact_orb
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lmct = .True.
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lmct = .True.
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@ -74,3 +74,18 @@ END_PROVIDER
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (10000,N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (10000,N_states) ]
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END_PROVIDER
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END_PROVIDER
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subroutine update_generators_restart_coef
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implicit none
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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call diagonalize_CI
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integer :: i,j,k,l
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do i = 1, N_det_generators_restart
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do j = 1, N_states
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psi_coef_generators_restart(i,j) = psi_coef(i,j)
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enddo
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enddo
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soft_touch psi_coef_generators_restart
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provide one_body_dm_mo_alpha_generators_restart
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end
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@ -329,6 +329,10 @@ end
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subroutine initialize_density_matrix_osoci
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subroutine initialize_density_matrix_osoci
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implicit none
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implicit none
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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call diagonalize_CI
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one_body_dm_mo_alpha_osoci = one_body_dm_mo_alpha_generators_restart
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one_body_dm_mo_alpha_osoci = one_body_dm_mo_alpha_generators_restart
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one_body_dm_mo_beta_osoci = one_body_dm_mo_beta_generators_restart
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one_body_dm_mo_beta_osoci = one_body_dm_mo_beta_generators_restart
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integer :: i
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integer :: i
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