subroutine new_approach use bitmasks implicit none integer :: n_max_good_det n_max_good_det = n_inact_orb * n_act_orb *n_det_generators_restart + n_virt_orb * n_act_orb * n_det_generators_restart integer :: n_good_det,n_good_hole, n_good_particl n_good_det = 0 n_good_hole = 0 n_good_particl = 0 integer(bit_kind), allocatable :: psi_good_det(:,:,:) double precision, allocatable :: dressing_restart_good_det(:,:) double precision, allocatable :: dressing_matrix_restart_1h1p(:,:) double precision, allocatable :: dressing_matrix_restart_2h1p(:,:) double precision, allocatable :: dressing_matrix_restart_1h2p(:,:) double precision, allocatable :: dressing_diag_good_det(:) double precision :: hjk integer :: i,j,k,l,i_hole_foboci logical :: test_sym double precision :: thr,hij double precision :: threshold,accu double precision, allocatable :: dressing_matrix_1h1p(:,:) double precision, allocatable :: dressing_matrix_2h1p(:,:) double precision, allocatable :: dressing_matrix_1h2p(:,:) double precision, allocatable :: H_matrix_tmp(:,:) logical :: verbose,is_ok double precision,allocatable :: eigenvectors(:,:), eigenvalues(:) allocate(psi_good_det(N_int,2,n_max_good_det)) allocate(dressing_restart_good_det(n_max_good_det,n_det_generators_restart)) allocate(dressing_matrix_restart_1h1p(N_det_generators_restart, N_det_generators_restart)) allocate(dressing_matrix_restart_2h1p(N_det_generators_restart, N_det_generators_restart)) allocate(dressing_matrix_restart_1h2p(N_det_generators_restart, N_det_generators_restart)) allocate(dressing_diag_good_det(n_max_good_det)) dressing_restart_good_det = 0.d0 dressing_matrix_restart_1h1p = 0.d0 dressing_matrix_restart_2h1p = 0.d0 dressing_matrix_restart_1h2p = 0.d0 dressing_diag_good_det = 0.d0 verbose = .True. threshold = threshold_singles print*,'threshold = ',threshold thr = 1.d-12 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 !!' integer :: i_particl_osoci do i = 1, n_inact_orb i_hole_foboci = 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_foboci,thr,test_sym) if(.not.test_sym)cycle print*,'i_hole_foboci = ',i_hole_foboci call create_restart_and_1h(i_hole_foboci) ! ! 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 allocate(dressing_matrix_1h1p(N_det_generators,N_det_generators)) allocate(dressing_matrix_2h1p(N_det_generators,N_det_generators)) dressing_matrix_1h1p = 0.d0 dressing_matrix_2h1p = 0.d0 if(.not.do_it_perturbative)then n_good_hole +=1 ! call all_single_split_for_1h(dressing_matrix_1h1p,dressing_matrix_2h1p) call all_single_for_1h(dressing_matrix_1h1p,dressing_matrix_2h1p) allocate(H_matrix_tmp(N_det_generators,N_det_generators)) do j = 1,N_det_generators do k = 1, N_det_generators call i_h_j(psi_det_generators(1,1,j),psi_det_generators(1,1,k),N_int,hjk) H_matrix_tmp(j,k) = hjk enddo enddo do j = 1, N_det_generators do k = 1, N_det_generators H_matrix_tmp(j,k) += dressing_matrix_1h1p(j,k) + dressing_matrix_2h1p(j,k) enddo enddo hjk = H_matrix_tmp(1,1) do j = 1, N_det_generators H_matrix_tmp(j,j) -= hjk enddo print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' print*,'Dressed matrix :' do j = 1, N_det_generators write(*,'(100(X,F8.5))') H_matrix_tmp(j,:) enddo allocate(eigenvectors(N_det_generators,N_det_generators), eigenvalues(N_det_generators)) call lapack_diag(eigenvalues,eigenvectors,H_matrix_tmp,N_det_generators,N_det_generators) print*,'Eigenvector of the dressed matrix :' do j = 1, N_det_generators print*,'coef = ',eigenvectors(j,1) enddo print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' deallocate(eigenvectors, eigenvalues) deallocate(H_matrix_tmp) call update_dressing_matrix(dressing_matrix_1h1p,dressing_matrix_2h1p,dressing_restart_good_det,dressing_matrix_restart_1h1p, & dressing_matrix_restart_2h1p,dressing_diag_good_det,psi_good_det,n_good_det,n_max_good_det) endif deallocate(dressing_matrix_1h1p) deallocate(dressing_matrix_2h1p) enddo print*,'' print*,'' print*,'DOING THEN THE MLCT !!' do i = 1, n_virt_orb 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_part_foboci = ',i_particl_osoci 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) 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_1h1p(N_det_generators,N_det_generators)) allocate(dressing_matrix_1h2p(N_det_generators,N_det_generators)) dressing_matrix_1h1p = 0.d0 dressing_matrix_1h2p = 0.d0 if(.not.do_it_perturbative)then n_good_hole +=1 ! call all_single_split_for_1p(dressing_matrix_1h1p,dressing_matrix_1h2p) call all_single_for_1p(dressing_matrix_1h1p,dressing_matrix_1h2p) allocate(H_matrix_tmp(N_det_generators,N_det_generators)) do j = 1,N_det_generators do k = 1, N_det_generators call i_h_j(psi_det_generators(1,1,j),psi_det_generators(1,1,k),N_int,hjk) H_matrix_tmp(j,k) = hjk enddo enddo do j = 1, N_det_generators do k = 1, N_det_generators H_matrix_tmp(j,k) += dressing_matrix_1h1p(j,k) + dressing_matrix_1h2p(j,k) enddo enddo hjk = H_matrix_tmp(1,1) do j = 1, N_det_generators H_matrix_tmp(j,j) -= hjk enddo print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' print*,'Dressed matrix :' do j = 1, N_det_generators write(*,'(100(F8.5))') H_matrix_tmp(j,:) enddo allocate(eigenvectors(N_det_generators,N_det_generators), eigenvalues(N_det_generators)) call lapack_diag(eigenvalues,eigenvectors,H_matrix_tmp,N_det_generators,N_det_generators) print*,'Eigenvector of the dressed matrix :' do j = 1, N_det_generators print*,'coef = ',eigenvectors(j,1) enddo print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' print*,'-----------------------' deallocate(eigenvectors, eigenvalues) deallocate(H_matrix_tmp) call update_dressing_matrix(dressing_matrix_1h1p,dressing_matrix_1h2p,dressing_restart_good_det,dressing_matrix_restart_1h1p, & dressing_matrix_restart_1h2p,dressing_diag_good_det,psi_good_det,n_good_det,n_max_good_det) endif deallocate(dressing_matrix_1h1p) deallocate(dressing_matrix_1h2p) enddo double precision, allocatable :: H_matrix_total(:,:) integer :: n_det_total n_det_total = N_det_generators_restart + n_good_det allocate(H_matrix_total(n_det_total, n_det_total)) ! Building of the effective Hamiltonian ! We assume that the first determinants are the n_det_generators_restart ones ! and then come the n_good_det determinants in psi_good_det H_matrix_total = 0.d0 do i = 1, N_det_generators_restart do j = 1, N_det_generators_restart call i_H_j(psi_det_generators_restart(1,1,i),psi_det_generators_restart(1,1,j),N_int,hij) H_matrix_total(i,j) = hij !!! Adding the averaged dressing coming from the 1h1p that are redundant for each of the "n_good_hole" 1h H_matrix_total(i,j) += dressing_matrix_restart_1h1p(i,j)/dble(n_good_hole+n_good_particl) !!! Adding the dressing coming from the 2h1p that are not redundant for the any of CI calculations H_matrix_total(i,j) += dressing_matrix_restart_2h1p(i,j) enddo enddo do i = 1, n_good_det call i_H_j(psi_good_det(1,1,i),psi_good_det(1,1,i),N_int,hij) !!! Adding the diagonal dressing coming from the singles H_matrix_total(n_det_generators_restart+i,n_det_generators_restart+i) = hij + dressing_diag_good_det(i) do j = 1, N_det_generators_restart !!! Adding the extra diagonal dressing between the references and the singles print*,' dressing_restart_good_det = ',dressing_restart_good_det(i,j) call i_H_j(psi_good_det(1,1,i),psi_det_generators_restart(1,1,j),N_int,hij) H_matrix_total(n_det_generators_restart+i,j) += hij H_matrix_total(j,n_det_generators_restart+i) += hij H_matrix_total(j,n_det_generators_restart+i) += dressing_restart_good_det(i,j) H_matrix_total(n_det_generators_restart+i,j) += dressing_restart_good_det(i,j) enddo do j = i+1, n_good_det !!! Building the naked Hamiltonian matrix between the singles call i_H_j(psi_good_det(1,1,i),psi_good_det(1,1,j),N_int,hij) H_matrix_total(n_det_generators_restart+i,n_det_generators_restart+j) = hij H_matrix_total(n_det_generators_restart+j,n_det_generators_restart+i) = hij enddo enddo print*,'H matrix to diagonalize' double precision :: href href = H_matrix_total(1,1) do i = 1, n_det_total H_matrix_total(i,i) -= href enddo do i = 1, n_det_total write(*,'(100(X,F16.8))')H_matrix_total(i,:) enddo double precision, allocatable :: eigvalues(:),eigvectors(:,:) allocate(eigvalues(n_det_total),eigvectors(n_det_total,n_det_total)) call lapack_diag(eigvalues,eigvectors,H_matrix_total,n_det_total,n_det_total) print*,'e_dressed = ',eigvalues(1) + nuclear_repulsion + href do i = 1, n_det_total print*,'coef = ',eigvectors(i,1) enddo integer(bit_kind), allocatable :: psi_det_final(:,:,:) double precision, allocatable :: psi_coef_final(:,:) double precision :: norm allocate(psi_coef_final(n_det_total, N_states)) allocate(psi_det_final(N_int,2,n_det_total)) do i = 1, N_det_generators_restart do j = 1,N_int psi_det_final(j,1,i) = psi_det_generators_restart(j,1,i) psi_det_final(j,2,i) = psi_det_generators_restart(j,2,i) enddo enddo do i = 1, n_good_det do j = 1,N_int psi_det_final(j,1,n_det_generators_restart+i) = psi_good_det(j,1,i) psi_det_final(j,2,n_det_generators_restart+i) = psi_good_det(j,2,i) enddo enddo norm = 0.d0 do i = 1, n_det_total do j = 1, N_states psi_coef_final(i,j) = eigvectors(i,j) enddo norm += psi_coef_final(i,1)**2 ! call debug_det(psi_det_final(1, 1, i), N_int) enddo print*,'norm = ',norm call set_psi_det_as_input_psi(n_det_total,psi_det_final,psi_coef_final) print*,'' !do i = 1, N_det ! call debug_det(psi_det(1,1,i),N_int) ! print*,'coef = ',psi_coef(i,1) !enddo provide one_body_dm_mo integer :: i_core,iorb,jorb,i_inact,j_inact,i_virt,j_virt,j_core do i = 1, n_core_orb i_core = list_core(i) one_body_dm_mo(i_core,i_core) = 10.d0 do j = i+1, n_core_orb j_core = list_core(j) one_body_dm_mo(i_core,j_core) = 0.d0 one_body_dm_mo(j_core,i_core) = 0.d0 enddo do j = 1, n_inact_orb iorb = list_inact(j) one_body_dm_mo(i_core,iorb) = 0.d0 one_body_dm_mo(iorb,i_core) = 0.d0 enddo do j = 1, n_act_orb iorb = list_act(j) one_body_dm_mo(i_core,iorb) = 0.d0 one_body_dm_mo(iorb,i_core) = 0.d0 enddo do j = 1, n_virt_orb iorb = list_virt(j) one_body_dm_mo(i_core,iorb) = 0.d0 one_body_dm_mo(iorb,i_core) = 0.d0 enddo enddo ! Set to Zero the inact-inact part to avoid arbitrary rotations do i = 1, n_inact_orb i_inact = list_inact(i) do j = i+1, n_inact_orb j_inact = list_inact(j) one_body_dm_mo(i_inact,j_inact) = 0.d0 one_body_dm_mo(j_inact,i_inact) = 0.d0 enddo enddo ! Set to Zero the inact-virt part to avoid arbitrary rotations do i = 1, n_inact_orb i_inact = list_inact(i) do j = 1, n_virt_orb j_virt = list_virt(j) one_body_dm_mo(i_inact,j_virt) = 0.d0 one_body_dm_mo(j_virt,i_inact) = 0.d0 enddo enddo ! Set to Zero the virt-virt part to avoid arbitrary rotations do i = 1, n_virt_orb i_virt = list_virt(i) do j = i+1, n_virt_orb j_virt = list_virt(j) one_body_dm_mo(i_virt,j_virt) = 0.d0 one_body_dm_mo(j_virt,i_virt) = 0.d0 enddo enddo print*,'' print*,'Inactive-active Part of the One body DM' print*,'' do i = 1,n_act_orb iorb = list_act(i) print*,'' print*,'ACTIVE ORBITAL ',iorb do j = 1, n_inact_orb jorb = list_inact(j) if(dabs(one_body_dm_mo(iorb,jorb)).gt.threshold_singles)then print*,'INACTIVE ' print*,'DM ',iorb,jorb,dabs(one_body_dm_mo(iorb,jorb)) endif enddo do j = 1, n_virt_orb jorb = list_virt(j) if(dabs(one_body_dm_mo(iorb,jorb)).gt.threshold_singles)then print*,'VIRT ' print*,'DM ',iorb,jorb,dabs(one_body_dm_mo(iorb,jorb)) endif enddo enddo do i = 1, mo_tot_num do j = i+1, mo_tot_num if(dabs(one_body_dm_mo(i,j)).le.threshold_fobo_dm)then one_body_dm_mo(i,j) = 0.d0 one_body_dm_mo(j,i) = 0.d0 endif enddo enddo label = "Natural" character*(64) :: label integer :: sign sign = -1 call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),size(one_body_dm_mo,2),label,sign) soft_touch mo_coef call save_mos deallocate(eigvalues,eigvectors,psi_det_final,psi_coef_final) deallocate(H_matrix_total) deallocate(psi_good_det) deallocate(dressing_restart_good_det) deallocate(dressing_matrix_restart_1h1p) deallocate(dressing_matrix_restart_2h1p) deallocate(dressing_diag_good_det) end