subroutine FOBOCI_lmct_mlct_old_thr use bitmasks implicit none integer :: i,j,k,l integer(bit_kind),allocatable :: unpaired_bitmask(:,:) integer, allocatable :: occ(:,:) integer :: n_occ_alpha, n_occ_beta double precision :: norm_tmp(N_states),norm_total(N_states) logical :: test_sym double precision :: thr,hij double precision :: threshold double precision, allocatable :: dressing_matrix(:,:) logical :: verbose,is_ok verbose = .True. threshold = threshold_singles print*,'threshold = ',threshold thr = 1.d-12 allocate(unpaired_bitmask(N_int,2)) allocate (occ(N_int*bit_kind_size,2)) do i = 1, N_int unpaired_bitmask(i,1) = unpaired_alpha_electrons(i) unpaired_bitmask(i,2) = unpaired_alpha_electrons(i) enddo norm_total = 0.d0 call initialize_density_matrix_osoci call bitstring_to_list(inact_bitmask(1,1), occ(1,1), n_occ_beta, N_int) print*,'' print*,'' print*,'mulliken spin population analysis' accu =0.d0 do i = 1, nucl_num accu += mulliken_spin_densities(i) print*,i,nucl_charge(i),mulliken_spin_densities(i) enddo print*,'' print*,'' print*,'DOING FIRST LMCT !!' do i = 1, n_inact_orb integer :: i_hole_osoci i_hole_osoci = list_inact(i) print*,'--------------------------' ! First set the current generators to the one of restart call set_generators_to_generators_restart call set_psi_det_to_generators call check_symetry(i_hole_osoci,thr,test_sym) if(.not.test_sym)cycle print*,'i_hole_osoci = ',i_hole_osoci call create_restart_and_1h(i_hole_osoci) call set_generators_to_psi_det print*,'Passed set generators' call set_bitmask_particl_as_input(reunion_of_bitmask) call set_bitmask_hole_as_input(reunion_of_bitmask) call is_a_good_candidate(threshold,is_ok,verbose) print*,'is_ok = ',is_ok if(.not.is_ok)cycle ! so all the mono excitation on the new generators allocate(dressing_matrix(N_det_generators,N_det_generators)) if(.not.do_it_perturbative)then ! call all_single dressing_matrix = 0.d0 do k = 1, N_det_generators do l = 1, N_det_generators call i_h_j(psi_det_generators(1,1,k),psi_det_generators(1,1,l),N_int,hkl) dressing_matrix(k,l) = hkl enddo enddo double precision :: hkl ! call all_single_split(psi_det_generators,psi_coef_generators,N_det_generators,dressing_matrix) ! call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix) call debug_det(reunion_of_bitmask,N_int) call all_single endif call set_intermediate_normalization_lmct_old(norm_tmp,i_hole_osoci) do k = 1, N_states print*,'norm_tmp = ',norm_tmp(k) norm_total(k) += norm_tmp(k) enddo call update_density_matrix_osoci deallocate(dressing_matrix) enddo if(.True.)then print*,'' print*,'DOING THEN THE MLCT !!' do i = 1, n_virt_orb integer :: i_particl_osoci i_particl_osoci = list_virt(i) print*,'--------------------------' ! First set the current generators to the one of restart call set_generators_to_generators_restart call set_psi_det_to_generators call check_symetry(i_particl_osoci,thr,test_sym) if(.not.test_sym)cycle print*,'i_particl_osoci= ',i_particl_osoci ! Initialize the bitmask to the restart ones call initialize_bitmask_to_restart_ones ! Impose that only the hole i_hole_osoci can be done call modify_bitmasks_for_particl(i_particl_osoci) call print_generators_bitmasks_holes ! Impose that only the active part can be reached call set_bitmask_hole_as_input(unpaired_bitmask) !! call all_single_h_core call create_restart_and_1p(i_particl_osoci) !! ! Update the generators call set_generators_to_psi_det call set_bitmask_particl_as_input(reunion_of_bitmask) call set_bitmask_hole_as_input(reunion_of_bitmask) !! ! so all the mono excitation on the new generators call is_a_good_candidate(threshold,is_ok,verbose) print*,'is_ok = ',is_ok if(.not.is_ok)cycle allocate(dressing_matrix(N_det_generators,N_det_generators)) if(.not.do_it_perturbative)then dressing_matrix = 0.d0 do k = 1, N_det_generators do l = 1, N_det_generators call i_h_j(psi_det_generators(1,1,k),psi_det_generators(1,1,l),N_int,hkl) dressing_matrix(k,l) = hkl enddo enddo ! call all_single_split(psi_det_generators,psi_coef_generators,N_det_generators,dressing_matrix) ! call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix) call all_single endif call set_intermediate_normalization_mlct_old(norm_tmp,i_particl_osoci) do k = 1, N_states print*,'norm_tmp = ',norm_tmp(k) norm_total(k) += norm_tmp(k) enddo call update_density_matrix_osoci deallocate(dressing_matrix) enddo endif if(.False.)then print*,'LAST loop for all the 1h-1p' print*,'--------------------------' ! First set the current generators to the one of restart call set_generators_to_generators_restart call set_psi_det_to_generators call initialize_bitmask_to_restart_ones ! Impose that only the hole i_hole_osoci can be done call set_bitmask_particl_as_input(inact_virt_bitmask) call set_bitmask_hole_as_input(inact_virt_bitmask) ! call set_bitmask_particl_as_input(reunion_of_bitmask) ! call set_bitmask_hole_as_input(reunion_of_bitmask) call all_single call set_intermediate_normalization_1h1p(norm_tmp) norm_total += norm_tmp call update_density_matrix_osoci endif print*,'norm_total = ',norm_total norm_total = norm_generators_restart norm_total = 1.d0/norm_total ! call rescale_density_matrix_osoci(norm_total) double precision :: accu accu = 0.d0 do i = 1, mo_tot_num accu += one_body_dm_mo_alpha_osoci(i,i) + one_body_dm_mo_beta_osoci(i,i) enddo print*,'accu = ',accu end subroutine FOBOCI_mlct_old use bitmasks implicit none integer :: i,j,k,l integer(bit_kind),allocatable :: unpaired_bitmask(:,:) integer, allocatable :: occ(:,:) integer :: n_occ_alpha, n_occ_beta double precision :: norm_tmp,norm_total logical :: test_sym double precision :: thr double precision :: threshold logical :: verbose,is_ok verbose = .False. threshold = 1.d-2 thr = 1.d-12 allocate(unpaired_bitmask(N_int,2)) allocate (occ(N_int*bit_kind_size,2)) do i = 1, N_int unpaired_bitmask(i,1) = unpaired_alpha_electrons(i) unpaired_bitmask(i,2) = unpaired_alpha_electrons(i) enddo norm_total = 0.d0 call initialize_density_matrix_osoci call bitstring_to_list(inact_bitmask(1,1), occ(1,1), n_occ_beta, N_int) print*,'' print*,'' print*,'' print*,'DOING FIRST MLCT !!' do i = 1, n_virt_orb integer :: i_particl_osoci i_particl_osoci = list_virt(i) print*,'--------------------------' ! First set the current generators to the one of restart call set_generators_to_generators_restart call set_psi_det_to_generators call check_symetry(i_particl_osoci,thr,test_sym) if(.not.test_sym)cycle print*,'i_particl_osoci= ',i_particl_osoci ! Initialize the bitmask to the restart ones call initialize_bitmask_to_restart_ones ! Impose that only the hole i_hole_osoci can be done call modify_bitmasks_for_particl(i_particl_osoci) call print_generators_bitmasks_holes ! Impose that only the active part can be reached call set_bitmask_hole_as_input(unpaired_bitmask) ! call all_single_h_core call create_restart_and_1p(i_particl_osoci) ! ! Update the generators call set_generators_to_psi_det call set_bitmask_particl_as_input(reunion_of_bitmask) call set_bitmask_hole_as_input(reunion_of_bitmask) ! ! so all the mono excitation on the new generators call is_a_good_candidate(threshold,is_ok,verbose) print*,'is_ok = ',is_ok is_ok =.True. if(.not.is_ok)cycle call all_single call set_intermediate_normalization_mlct_old(norm_tmp,i_particl_osoci) print*,'norm_tmp = ',norm_tmp norm_total += norm_tmp call update_density_matrix_osoci enddo print*,'norm_total = ',norm_total norm_total += 1.d0 norm_total = 1.d0/norm_total call rescale_density_matrix_osoci(norm_total) double precision :: accu accu = 0.d0 do i = 1, mo_tot_num accu += one_body_dm_mo_alpha_osoci(i,i) + one_body_dm_mo_beta_osoci(i,i) enddo print*,'accu = ',accu end subroutine FOBOCI_lmct_old use bitmasks implicit none integer :: i,j,k,l integer(bit_kind),allocatable :: unpaired_bitmask(:,:) integer, allocatable :: occ(:,:) integer :: n_occ_alpha, n_occ_beta double precision :: norm_tmp,norm_total logical :: test_sym double precision :: thr double precision :: threshold logical :: verbose,is_ok verbose = .False. threshold = 1.d-2 thr = 1.d-12 allocate(unpaired_bitmask(N_int,2)) allocate (occ(N_int*bit_kind_size,2)) do i = 1, N_int unpaired_bitmask(i,1) = unpaired_alpha_electrons(i) unpaired_bitmask(i,2) = unpaired_alpha_electrons(i) enddo norm_total = 0.d0 call initialize_density_matrix_osoci call bitstring_to_list(inact_bitmask(1,1), occ(1,1), n_occ_beta, N_int) print*,'' print*,'' print*,'DOING FIRST LMCT !!' do i = 1, n_inact_orb integer :: i_hole_osoci i_hole_osoci = list_inact(i) print*,'--------------------------' ! First set the current generators to the one of restart call set_generators_to_generators_restart call set_psi_det_to_generators call check_symetry(i_hole_osoci,thr,test_sym) if(.not.test_sym)cycle print*,'i_hole_osoci = ',i_hole_osoci ! Initialize the bitmask to the restart ones call initialize_bitmask_to_restart_ones ! Impose that only the hole i_hole_osoci can be done call modify_bitmasks_for_hole(i_hole_osoci) call print_generators_bitmasks_holes ! Impose that only the active part can be reached call set_bitmask_particl_as_input(unpaired_bitmask) ! call all_single_h_core call create_restart_and_1h(i_hole_osoci) ! ! Update the generators call set_generators_to_psi_det call set_bitmask_particl_as_input(reunion_of_bitmask) call set_bitmask_hole_as_input(reunion_of_bitmask) call is_a_good_candidate(threshold,is_ok,verbose) print*,'is_ok = ',is_ok if(.not.is_ok)cycle ! ! so all the mono excitation on the new generators call all_single ! call set_intermediate_normalization_lmct_bis(norm_tmp,i_hole_osoci) call set_intermediate_normalization_lmct_old(norm_tmp,i_hole_osoci) print*,'norm_tmp = ',norm_tmp norm_total += norm_tmp call update_density_matrix_osoci enddo print*,'norm_total = ',norm_total norm_total += 1.d0 norm_total = 1.d0/norm_total call rescale_density_matrix_osoci(norm_total) double precision :: accu accu = 0.d0 do i = 1, mo_tot_num accu += one_body_dm_mo_alpha_osoci(i,i) + one_body_dm_mo_beta_osoci(i,i) enddo print*,'accu = ',accu end