677 lines
25 KiB
Fortran
677 lines
25 KiB
Fortran
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subroutine new_approach
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use bitmasks
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implicit none
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integer :: n_max_good_det
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n_max_good_det = n_inact_orb * n_act_orb *n_det_generators_restart + n_virt_orb * n_act_orb * n_det_generators_restart
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integer :: n_good_det,n_good_hole, n_good_particl
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n_good_det = 0
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n_good_hole = 0
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n_good_particl = 0
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integer(bit_kind), allocatable :: psi_good_det(:,:,:)
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double precision, allocatable :: dressing_restart_good_det(:,:)
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double precision, allocatable :: dressing_matrix_restart_1h1p(:,:)
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double precision, allocatable :: dressing_matrix_restart_2h1p(:,:)
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double precision, allocatable :: dressing_matrix_restart_1h2p(:,:)
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double precision, allocatable :: dressing_diag_good_det(:)
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double precision :: hjk
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integer :: i,j,k,l,i_hole_foboci
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logical :: test_sym
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double precision :: thr,hij
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double precision :: threshold,accu
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double precision, allocatable :: dressing_matrix_1h1p(:,:)
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double precision, allocatable :: dressing_matrix_2h1p(:,:)
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double precision, allocatable :: dressing_matrix_1h2p(:,:)
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double precision, allocatable :: dressing_matrix_extra_1h_or_1p(:,:)
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double precision, allocatable :: H_matrix_tmp(:,:)
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logical :: verbose,is_ok
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double precision,allocatable :: eigenvectors(:,:), eigenvalues(:)
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allocate(psi_good_det(N_int,2,n_max_good_det))
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allocate(dressing_restart_good_det(n_max_good_det,n_det_generators_restart))
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allocate(dressing_matrix_restart_1h1p(N_det_generators_restart, N_det_generators_restart))
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allocate(dressing_matrix_restart_2h1p(N_det_generators_restart, N_det_generators_restart))
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allocate(dressing_matrix_restart_1h2p(N_det_generators_restart, N_det_generators_restart))
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allocate(dressing_diag_good_det(n_max_good_det))
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dressing_restart_good_det = 0.d0
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dressing_matrix_restart_1h1p = 0.d0
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dressing_matrix_restart_2h1p = 0.d0
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dressing_matrix_restart_1h2p = 0.d0
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dressing_diag_good_det = 0.d0
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verbose = .True.
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threshold = threshold_lmct
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print*,'threshold = ',threshold
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thr = 1.d-12
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print*,''
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print*,''
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print*,'mulliken spin population analysis'
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accu =0.d0
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do i = 1, nucl_num
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accu += mulliken_spin_densities(i)
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print*,i,nucl_charge(i),mulliken_spin_densities(i)
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enddo
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print*,''
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print*,''
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print*,'DOING FIRST LMCT !!'
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integer :: i_particl_osoci
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do i = 1, n_inact_orb
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i_hole_foboci = list_inact(i)
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print*,'--------------------------'
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! First set the current generators to the one of restart
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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 check_symetry(i_hole_foboci,thr,test_sym)
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if(.not.test_sym)cycle
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print*,'i_hole_foboci = ',i_hole_foboci
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call create_restart_and_1h(i_hole_foboci)
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! ! Update the generators
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call set_generators_to_psi_det
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_bitmask_hole_as_input(reunion_of_bitmask)
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call is_a_good_candidate(threshold,is_ok,verbose)
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print*,'is_ok = ',is_ok
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if(.not.is_ok)cycle
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! so all the mono excitation on the new generators
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allocate(dressing_matrix_1h1p(N_det_generators,N_det_generators))
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allocate(dressing_matrix_2h1p(N_det_generators,N_det_generators))
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allocate(dressing_matrix_extra_1h_or_1p(N_det_generators,N_det_generators))
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dressing_matrix_1h1p = 0.d0
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dressing_matrix_2h1p = 0.d0
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dressing_matrix_extra_1h_or_1p = 0.d0
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if(.not.do_it_perturbative)then
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n_good_hole +=1
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! call all_single_split_for_1h(dressing_matrix_1h1p,dressing_matrix_2h1p)
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call all_single_for_1h(i_hole_foboci,dressing_matrix_1h1p,dressing_matrix_2h1p,dressing_matrix_extra_1h_or_1p)
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allocate(H_matrix_tmp(N_det_generators,N_det_generators))
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do j = 1,N_det_generators
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do k = 1, N_det_generators
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call i_h_j(psi_det_generators(1,1,j),psi_det_generators(1,1,k),N_int,hjk)
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H_matrix_tmp(j,k) = hjk
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enddo
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enddo
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do j = 1, N_det_generators
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do k = 1, N_det_generators
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H_matrix_tmp(j,k) += dressing_matrix_1h1p(j,k) + dressing_matrix_2h1p(j,k) + dressing_matrix_extra_1h_or_1p(j,k)
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enddo
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enddo
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hjk = H_matrix_tmp(1,1)
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do j = 1, N_det_generators
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H_matrix_tmp(j,j) -= hjk
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enddo
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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*,'-----------------------'
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print*,'Dressed matrix :'
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do j = 1, N_det_generators
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write(*,'(100(X,F8.5))') H_matrix_tmp(j,:)
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enddo
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allocate(eigenvectors(N_det_generators,N_det_generators), eigenvalues(N_det_generators))
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call lapack_diag(eigenvalues,eigenvectors,H_matrix_tmp,N_det_generators,N_det_generators)
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print*,'Eigenvector of the dressed matrix :'
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do j = 1, N_det_generators
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print*,'coef = ',eigenvectors(j,1)
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enddo
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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*,'-----------------------'
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deallocate(eigenvectors, eigenvalues)
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deallocate(H_matrix_tmp)
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call update_dressing_matrix(dressing_matrix_1h1p,dressing_matrix_2h1p,dressing_restart_good_det,dressing_matrix_restart_1h1p, &
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dressing_matrix_restart_2h1p,dressing_diag_good_det,psi_good_det,n_good_det,n_max_good_det)
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endif
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deallocate(dressing_matrix_1h1p)
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deallocate(dressing_matrix_2h1p)
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deallocate(dressing_matrix_extra_1h_or_1p)
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enddo
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print*,''
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print*,''
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print*,'DOING THEN THE MLCT !!'
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do i = 1, n_virt_orb
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i_particl_osoci = list_virt(i)
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print*,'--------------------------'
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! First set the current generators to the one of restart
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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 check_symetry(i_particl_osoci,thr,test_sym)
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if(.not.test_sym)cycle
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print*,'i_part_foboci = ',i_particl_osoci
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call create_restart_and_1p(i_particl_osoci)
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! Update the generators
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call set_generators_to_psi_det
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_bitmask_hole_as_input(reunion_of_bitmask)
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call is_a_good_candidate(threshold,is_ok,verbose)
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print*,'is_ok = ',is_ok
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if(.not.is_ok)cycle
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! so all the mono excitation on the new generators
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allocate(dressing_matrix_1h1p(N_det_generators,N_det_generators))
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allocate(dressing_matrix_1h2p(N_det_generators,N_det_generators))
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allocate(dressing_matrix_extra_1h_or_1p(N_det_generators,N_det_generators))
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dressing_matrix_1h1p = 0.d0
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dressing_matrix_1h2p = 0.d0
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dressing_matrix_extra_1h_or_1p = 0.d0
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if(.not.do_it_perturbative)then
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n_good_hole +=1
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! call all_single_split_for_1p(dressing_matrix_1h1p,dressing_matrix_1h2p)
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call all_single_for_1p(i_particl_osoci,dressing_matrix_1h1p,dressing_matrix_1h2p,dressing_matrix_extra_1h_or_1p)
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allocate(H_matrix_tmp(N_det_generators,N_det_generators))
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do j = 1,N_det_generators
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do k = 1, N_det_generators
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call i_h_j(psi_det_generators(1,1,j),psi_det_generators(1,1,k),N_int,hjk)
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H_matrix_tmp(j,k) = hjk
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enddo
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enddo
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do j = 1, N_det_generators
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do k = 1, N_det_generators
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H_matrix_tmp(j,k) += dressing_matrix_1h1p(j,k) + dressing_matrix_1h2p(j,k) + dressing_matrix_extra_1h_or_1p(j,k)
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enddo
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enddo
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hjk = H_matrix_tmp(1,1)
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do j = 1, N_det_generators
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H_matrix_tmp(j,j) -= hjk
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enddo
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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*,'-----------------------'
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print*,'Dressed matrix :'
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do j = 1, N_det_generators
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write(*,'(100(F8.5))') H_matrix_tmp(j,:)
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enddo
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allocate(eigenvectors(N_det_generators,N_det_generators), eigenvalues(N_det_generators))
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call lapack_diag(eigenvalues,eigenvectors,H_matrix_tmp,N_det_generators,N_det_generators)
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print*,'Eigenvector of the dressed matrix :'
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do j = 1, N_det_generators
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print*,'coef = ',eigenvectors(j,1)
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enddo
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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*,'-----------------------'
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deallocate(eigenvectors, eigenvalues)
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deallocate(H_matrix_tmp)
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call update_dressing_matrix(dressing_matrix_1h1p,dressing_matrix_1h2p,dressing_restart_good_det,dressing_matrix_restart_1h1p, &
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dressing_matrix_restart_1h2p,dressing_diag_good_det,psi_good_det,n_good_det,n_max_good_det)
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endif
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deallocate(dressing_matrix_1h1p)
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deallocate(dressing_matrix_1h2p)
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deallocate(dressing_matrix_extra_1h_or_1p)
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enddo
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double precision, allocatable :: H_matrix_total(:,:)
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integer :: n_det_total
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n_det_total = N_det_generators_restart + n_good_det
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allocate(H_matrix_total(n_det_total, n_det_total))
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! Building of the effective Hamiltonian
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! We assume that the first determinants are the n_det_generators_restart ones
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! and then come the n_good_det determinants in psi_good_det
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H_matrix_total = 0.d0
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do i = 1, N_det_generators_restart
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do j = 1, N_det_generators_restart
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call i_H_j(psi_det_generators_restart(1,1,i),psi_det_generators_restart(1,1,j),N_int,hij)
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H_matrix_total(i,j) = hij
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!!! Adding the averaged dressing coming from the 1h1p that are redundant for each of the "n_good_hole" 1h
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H_matrix_total(i,j) += dressing_matrix_restart_1h1p(i,j)/dble(n_good_hole+n_good_particl)
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!!! Adding the dressing coming from the 2h1p that are not redundant for the any of CI calculations
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H_matrix_total(i,j) += dressing_matrix_restart_2h1p(i,j) + dressing_matrix_restart_1h2p(i,j)
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enddo
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enddo
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do i = 1, n_good_det
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call i_H_j(psi_good_det(1,1,i),psi_good_det(1,1,i),N_int,hij)
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!!! Adding the diagonal dressing coming from the singles
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H_matrix_total(n_det_generators_restart+i,n_det_generators_restart+i) = hij + dressing_diag_good_det(i)
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do j = 1, N_det_generators_restart
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!!! Adding the extra diagonal dressing between the references and the singles
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print*,' dressing_restart_good_det = ',dressing_restart_good_det(i,j)
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call i_H_j(psi_good_det(1,1,i),psi_det_generators_restart(1,1,j),N_int,hij)
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H_matrix_total(n_det_generators_restart+i,j) += hij
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H_matrix_total(j,n_det_generators_restart+i) += hij
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H_matrix_total(j,n_det_generators_restart+i) += dressing_restart_good_det(i,j)
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H_matrix_total(n_det_generators_restart+i,j) += dressing_restart_good_det(i,j)
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enddo
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do j = i+1, n_good_det
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!!! Building the naked Hamiltonian matrix between the singles
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call i_H_j(psi_good_det(1,1,i),psi_good_det(1,1,j),N_int,hij)
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H_matrix_total(n_det_generators_restart+i,n_det_generators_restart+j) = hij
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H_matrix_total(n_det_generators_restart+j,n_det_generators_restart+i) = hij
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enddo
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enddo
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! Adding the correlation energy
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logical :: orb_taken_good_det(mo_tot_num)
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double precision :: phase
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integer :: n_h,n_p,number_of_holes,number_of_particles
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integer :: exc(0:2,2,2)
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integer :: degree
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integer :: h1,h2,p1,p2,s1,s2
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logical, allocatable :: one_hole_or_one_p(:)
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integer, allocatable :: holes_or_particle(:)
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allocate(one_hole_or_one_p(n_good_det), holes_or_particle(n_good_det))
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orb_taken_good_det = .False.
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do i = 1, n_good_det
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n_h = number_of_holes(psi_good_det(1,1,i))
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n_p = number_of_particles(psi_good_det(1,1,i))
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call get_excitation(ref_bitmask,psi_good_det(1,1,i),exc,degree,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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if(n_h == 0 .and. n_p == 1)then
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orb_taken_good_det(h1) = .True.
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one_hole_or_one_p(i) = .True.
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holes_or_particle(i) = h1
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endif
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if(n_h == 1 .and. n_p == 0)then
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orb_taken_good_det(p1) = .True.
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one_hole_or_one_p(i) = .False.
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holes_or_particle(i) = p1
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endif
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enddo
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do i = 1, N_det_generators_restart
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! Add the 2h2p, 2h1p and 1h2p correlation energy
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H_matrix_total(i,i) += total_corr_e_2h2p + total_corr_e_2h1p + total_corr_e_1h2p + total_corr_e_1h1p_spin_flip
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! Substract the 2h1p part that have already been taken into account
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do j = 1, n_inact_orb
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iorb = list_inact(j)
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if(.not.orb_taken_good_det(iorb))cycle
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H_matrix_total(i,i) -= corr_energy_2h1p_per_orb_ab(iorb) - corr_energy_2h1p_per_orb_bb(iorb) - corr_energy_1h1p_spin_flip_per_orb(iorb)
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enddo
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! Substract the 1h2p part that have already been taken into account
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do j = 1, n_virt_orb
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iorb = list_virt(j)
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if(.not.orb_taken_good_det(iorb))cycle
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H_matrix_total(i,i) -= corr_energy_1h2p_per_orb_ab(iorb) - corr_energy_1h2p_per_orb_aa(iorb)
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enddo
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enddo
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do i = 1, N_good_det
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! Repeat the 2h2p correlation energy
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H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += total_corr_e_2h2p
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! Substract the part that can not be repeated
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! If it is a 1h
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if(one_hole_or_one_p(i))then
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! 2h2p
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H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += -corr_energy_2h2p_per_orb_ab(holes_or_particle(i)) &
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-corr_energy_2h2p_per_orb_bb(holes_or_particle(i))
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! You can repeat a certain part of the 1h2p correlation energy
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! that is everything except the part that involves the hole of the 1h
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H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += total_corr_e_1h2p
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H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += -corr_energy_1h2p_per_orb_ab(holes_or_particle(i)) &
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-corr_energy_1h2p_per_orb_bb(holes_or_particle(i))
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else
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! 2h2p
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H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += -corr_energy_2h2p_per_orb_ab(holes_or_particle(i)) &
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-corr_energy_2h2p_per_orb_aa(holes_or_particle(i))
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! You can repeat a certain part of the 2h1p correlation energy
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! that is everything except the part that involves the hole of the 1p
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! 2h1p
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H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += -corr_energy_2h1p_per_orb_ab(holes_or_particle(i)) &
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-corr_energy_2h1p_per_orb_aa(holes_or_particle(i))
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endif
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enddo
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allocate(psi_coef_final(n_det_total, N_states))
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allocate(psi_det_final(N_int,2,n_det_total))
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do i = 1, N_det_generators_restart
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do j = 1,N_int
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psi_det_final(j,1,i) = psi_det_generators_restart(j,1,i)
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psi_det_final(j,2,i) = psi_det_generators_restart(j,2,i)
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enddo
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enddo
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do i = 1, n_good_det
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do j = 1,N_int
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psi_det_final(j,1,n_det_generators_restart+i) = psi_good_det(j,1,i)
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psi_det_final(j,2,n_det_generators_restart+i) = psi_good_det(j,2,i)
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enddo
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enddo
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double precision :: href
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double precision, allocatable :: eigvalues(:),eigvectors(:,:)
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integer(bit_kind), allocatable :: psi_det_final(:,:,:)
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double precision, allocatable :: psi_coef_final(:,:)
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double precision :: norm
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allocate(eigvalues(n_det_total),eigvectors(n_det_total,n_det_total))
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call lapack_diag(eigvalues,eigvectors,H_matrix_total,n_det_total,n_det_total)
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print*,''
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print*,''
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print*,'H_matrix_total(1,1) = ',H_matrix_total(1,1)
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print*,'e_dressed = ',eigvalues(1) + nuclear_repulsion
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do i = 1, n_det_total
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print*,'coef = ',eigvectors(i,1),H_matrix_total(i,i) - H_matrix_total(1,1)
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enddo
|
|
|
|
integer(bit_kind), allocatable :: psi_det_remaining_1h_or_1p(:,:,:)
|
|
integer(bit_kind), allocatable :: key_tmp(:,:)
|
|
integer :: n_det_remaining_1h_or_1p
|
|
integer :: ispin,i_ok
|
|
allocate(key_tmp(N_int,2),psi_det_remaining_1h_or_1p(N_int,2,n_inact_orb*n_act_orb+n_virt_orb*n_act_orb))
|
|
logical :: is_already_present
|
|
logical, allocatable :: one_hole_or_one_p_bis(:)
|
|
integer, allocatable :: holes_or_particle_bis(:)
|
|
double precision,allocatable :: H_array(:)
|
|
allocate(one_hole_or_one_p_bis(n_inact_orb*n_act_orb+n_virt_orb*n_act_orb), holes_or_particle_bis(n_inact_orb*n_act_orb+n_virt_orb*n_act_orb))
|
|
allocate(H_array(n_det_total))
|
|
! Dressing with the remaining 1h determinants
|
|
print*,''
|
|
print*,''
|
|
print*,'Dressing with the remaining 1h determinants'
|
|
n_det_remaining_1h_or_1p = 0
|
|
do i = 1, n_inact_orb
|
|
iorb = list_inact(i)
|
|
if(orb_taken_good_det(iorb))cycle
|
|
do j = 1, n_act_orb
|
|
jorb = list_act(j)
|
|
ispin = 2
|
|
key_tmp = ref_bitmask
|
|
call do_mono_excitation(key_tmp,iorb,jorb,ispin,i_ok)
|
|
if(i_ok .ne.1)cycle
|
|
is_already_present = .False.
|
|
H_array = 0.d0
|
|
call i_h_j(key_tmp,key_tmp,N_int,hij)
|
|
href = ref_bitmask_energy - hij
|
|
href = 1.d0/href
|
|
do k = 1, n_det_total
|
|
call get_excitation_degree(psi_det_final(1,1,k),key_tmp,degree,N_int)
|
|
if(degree == 0)then
|
|
is_already_present = .True.
|
|
exit
|
|
endif
|
|
enddo
|
|
if(is_already_present)cycle
|
|
n_det_remaining_1h_or_1p +=1
|
|
one_hole_or_one_p_bis(n_det_remaining_1h_or_1p) = .True.
|
|
holes_or_particle_bis(n_det_remaining_1h_or_1p) = iorb
|
|
do k = 1, N_int
|
|
psi_det_remaining_1h_or_1p(k,1,n_det_remaining_1h_or_1p) = key_tmp(k,1)
|
|
psi_det_remaining_1h_or_1p(k,2,n_det_remaining_1h_or_1p) = key_tmp(k,2)
|
|
enddo
|
|
! do k = 1, n_det_total
|
|
! call i_h_j(psi_det_final(1,1,k),key_tmp,N_int,hij)
|
|
! H_array(k) = hij
|
|
! enddo
|
|
! do k = 1, n_det_total
|
|
! do l = 1, n_det_total
|
|
! H_matrix_total(k,l) += H_array(k) * H_array(l) * href
|
|
! enddo
|
|
! enddo
|
|
enddo
|
|
enddo
|
|
! Dressing with the remaining 1p determinants
|
|
print*,'n_det_remaining_1h_or_1p = ',n_det_remaining_1h_or_1p
|
|
print*,'Dressing with the remaining 1p determinants'
|
|
do i = 1, n_virt_orb
|
|
iorb = list_virt(i)
|
|
if(orb_taken_good_det(iorb))cycle
|
|
do j = 1, n_act_orb
|
|
jorb = list_act(j)
|
|
ispin = 1
|
|
key_tmp = ref_bitmask
|
|
call do_mono_excitation(key_tmp,jorb,iorb,ispin,i_ok)
|
|
if(i_ok .ne.1)cycle
|
|
is_already_present = .False.
|
|
H_array = 0.d0
|
|
call i_h_j(key_tmp,key_tmp,N_int,hij)
|
|
href = ref_bitmask_energy - hij
|
|
href = 1.d0/href
|
|
do k = 1, n_det_total
|
|
call get_excitation_degree(psi_det_final(1,1,k),key_tmp,degree,N_int)
|
|
if(degree == 0)then
|
|
is_already_present = .True.
|
|
exit
|
|
endif
|
|
enddo
|
|
if(is_already_present)cycle
|
|
n_det_remaining_1h_or_1p +=1
|
|
one_hole_or_one_p_bis(n_det_remaining_1h_or_1p) = .False.
|
|
holes_or_particle_bis(n_det_remaining_1h_or_1p) = iorb
|
|
do k = 1, N_int
|
|
psi_det_remaining_1h_or_1p(k,1,n_det_remaining_1h_or_1p) = key_tmp(k,1)
|
|
psi_det_remaining_1h_or_1p(k,2,n_det_remaining_1h_or_1p) = key_tmp(k,2)
|
|
enddo
|
|
! do k = 1, n_det_total
|
|
! call i_h_j(psi_det_final(1,1,k),key_tmp,N_int,hij)
|
|
! H_array(k) = hij
|
|
! enddo
|
|
! do k = 1, n_det_total
|
|
! do l = 1, n_det_total
|
|
! H_matrix_total(k,l) += H_array(k) * H_array(l) * href
|
|
! enddo
|
|
! enddo
|
|
enddo
|
|
enddo
|
|
print*,'n_det_remaining_1h_or_1p = ',n_det_remaining_1h_or_1p
|
|
deallocate(key_tmp,H_array)
|
|
|
|
double precision, allocatable :: eigvalues_bis(:),eigvectors_bis(:,:),H_matrix_total_bis(:,:)
|
|
integer :: n_det_final
|
|
n_det_final = n_det_total + n_det_remaining_1h_or_1p
|
|
allocate(eigvalues_bis(n_det_final),eigvectors_bis(n_det_final,n_det_final),H_matrix_total_bis(n_det_final,n_det_final))
|
|
print*,'passed the allocate, building the big matrix'
|
|
do i = 1, n_det_total
|
|
do j = 1, n_det_total
|
|
H_matrix_total_bis(i,j) = H_matrix_total(i,j)
|
|
enddo
|
|
enddo
|
|
do i = 1, n_det_remaining_1h_or_1p
|
|
do j = 1, n_det_remaining_1h_or_1p
|
|
call i_h_j(psi_det_remaining_1h_or_1p(1,1,i),psi_det_remaining_1h_or_1p(1,1,j),N_int,hij)
|
|
H_matrix_total_bis(n_det_total+i,n_det_total+j) = hij
|
|
enddo
|
|
enddo
|
|
do i = 1, n_det_total
|
|
do j = 1, n_det_remaining_1h_or_1p
|
|
call i_h_j(psi_det_final(1,1,i),psi_det_remaining_1h_or_1p(1,1,j),N_int,hij)
|
|
H_matrix_total_bis(i,n_det_total+j) = hij
|
|
H_matrix_total_bis(n_det_total+j,i) = hij
|
|
enddo
|
|
enddo
|
|
print*,'passed the matrix'
|
|
do i = 1, n_det_remaining_1h_or_1p
|
|
if(one_hole_or_one_p_bis(i))then
|
|
H_matrix_total_bis(n_det_total+i,n_det_total+i) += total_corr_e_2h2p -corr_energy_2h2p_per_orb_ab(holes_or_particle_bis(i)) &
|
|
-corr_energy_2h2p_per_orb_bb(holes_or_particle_bis(i))
|
|
H_matrix_total_bis(n_det_total+i,n_det_total+i) += total_corr_e_1h2p -corr_energy_1h2p_per_orb_ab(holes_or_particle_bis(i)) &
|
|
-corr_energy_1h2p_per_orb_bb(holes_or_particle_bis(i))
|
|
else
|
|
H_matrix_total_bis(n_det_total+i,n_det_total+i) += total_corr_e_2h2p -corr_energy_2h2p_per_orb_ab(holes_or_particle_bis(i)) &
|
|
-corr_energy_2h2p_per_orb_aa(holes_or_particle_bis(i))
|
|
H_matrix_total_bis(n_det_total+i,n_det_total+i) += total_corr_e_1h2p -corr_energy_2h1p_per_orb_ab(holes_or_particle_bis(i)) &
|
|
-corr_energy_2h1p_per_orb_aa(holes_or_particle_bis(i))
|
|
|
|
endif
|
|
enddo
|
|
do i = 2, n_det_final
|
|
do j = i+1, n_det_final
|
|
H_matrix_total_bis(i,j) = 0.d0
|
|
H_matrix_total_bis(j,i) = 0.d0
|
|
enddo
|
|
enddo
|
|
do i = 1, n_det_final
|
|
write(*,'(500(F10.5,X))')H_matrix_total_bis(i,:)
|
|
enddo
|
|
call lapack_diag(eigvalues_bis,eigvectors_bis,H_matrix_total_bis,n_det_final,n_det_final)
|
|
print*,'e_dressed = ',eigvalues_bis(1) + nuclear_repulsion
|
|
do i = 1, n_det_final
|
|
print*,'coef = ',eigvectors_bis(i,1),H_matrix_total_bis(i,i) - H_matrix_total_bis(1,1)
|
|
enddo
|
|
do j = 1, N_states
|
|
do i = 1, n_det_total
|
|
psi_coef_final(i,j) = eigvectors_bis(i,j)
|
|
norm += psi_coef_final(i,j)**2
|
|
enddo
|
|
norm = 1.d0/dsqrt(norm)
|
|
do i = 1, n_det_total
|
|
psi_coef_final(i,j) = psi_coef_final(i,j) * norm
|
|
enddo
|
|
enddo
|
|
|
|
|
|
deallocate(eigvalues_bis,eigvectors_bis,H_matrix_total_bis)
|
|
|
|
|
|
!print*,'H matrix to diagonalize'
|
|
!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
|
|
!call lapack_diag(eigvalues,eigvectors,H_matrix_total,n_det_total,n_det_total)
|
|
!print*,'H_matrix_total(1,1) = ',H_matrix_total(1,1)
|
|
!print*,'e_dressed = ',eigvalues(1) + nuclear_repulsion
|
|
!do i = 1, n_det_total
|
|
! print*,'coef = ',eigvectors(i,1),H_matrix_total(i,i) - H_matrix_total(1,1)
|
|
!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
|
|
!enddo
|
|
!print*,'norm = ',norm
|
|
|
|
call set_psi_det_as_input_psi(n_det_total,psi_det_final,psi_coef_final)
|
|
|
|
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_lmct)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_mlct)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,.true.)
|
|
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
|
|
|
|
|