mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
359 lines
12 KiB
Fortran
359 lines
12 KiB
Fortran
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subroutine standard_dress(delta_ij_generators_,size_buffer,Ndet_generators,i_generator,n_selected,det_buffer,Nint,iproc,psi_det_generators_input,E_ref)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint, iproc
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integer, intent(in) :: Ndet_generators,size_buffer
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double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators),E_ref
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,size_buffer)
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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integer :: i,j,k,m
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integer :: new_size
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integer :: degree(Ndet_generators)
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integer :: idx(0:Ndet_generators)
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logical :: good
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integer :: c_ref
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integer :: connected_to_ref
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double precision :: hka, haa
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double precision :: haj
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double precision :: f
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integer :: connected_to_ref_by_mono
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logical :: is_in_wavefunction
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double precision :: H_array(Ndet_generators)
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double precision :: H_matrix_tmp(Ndet_generators+1,Ndet_generators+1)
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double precision :: eigenvectors(Ndet_generators+1,Ndet_generators+1), eigenvalues(Ndet_generators+1)
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double precision :: contrib,lambda_i,accu
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do k = 1, Ndet_generators
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call i_h_j(psi_det_generators_input(1,1,k),psi_det_generators_input(1,1,k),Nint,hka)
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H_matrix_tmp(k,k) = hka
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do j = k+1, Ndet_generators
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call i_h_j(psi_det_generators_input(1,1,k),psi_det_generators_input(1,1,j),Nint,hka)
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H_matrix_tmp(k,j) = hka
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H_matrix_tmp(j,k) = hka
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enddo
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H_matrix_tmp(k,Ndet_generators+1) = 0.d0
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enddo
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do i=1,n_selected
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c_ref = connected_to_ref_by_mono(det_buffer(1,1,i),psi_det_generators_input,N_int,i_generator,Ndet_generators)
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if (c_ref /= 0) then
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cycle
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endif
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if (is_in_wavefunction(det_buffer(1,1,i),Nint)) then
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cycle
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endif
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call get_excitation_degree_vector(psi_det_generators_input,det_buffer(1,1,i),degree,N_int,Ndet_generators,idx)
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H_array = 0.d0
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do k=1,idx(0)
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call i_h_j(det_buffer(1,1,i),psi_det_generators_input(1,1,idx(k)),Nint,hka)
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H_array(idx(k)) = hka
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enddo
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call i_h_j(det_buffer(1,1,i),det_buffer(1,1,i),Nint,haa)
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f = 1.d0/(E_ref-haa)
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if(second_order_h)then
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lambda_i = f
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else
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! You write the new Hamiltonian matrix
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do k = 1, Ndet_generators
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H_matrix_tmp(k,Ndet_generators+1) = H_array(k)
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H_matrix_tmp(Ndet_generators+1,k) = H_array(k)
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enddo
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H_matrix_tmp(Ndet_generators+1,Ndet_generators+1) = haa
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! Then diagonalize it
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call lapack_diag(eigenvalues,eigenvectors,H_matrix_tmp,Ndet_generators+1,Ndet_generators+1)
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! Then you extract the effective denominator
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accu = 0.d0
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do k = 1, Ndet_generators
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accu += eigenvectors(k,1) * H_array(k)
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enddo
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lambda_i = eigenvectors(Ndet_generators+1,1)/accu
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endif
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do k=1,idx(0)
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contrib = H_array(idx(k)) * H_array(idx(k)) * lambda_i
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delta_ij_generators_(idx(k), idx(k)) += contrib
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do j=k+1,idx(0)
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contrib = H_array(idx(k)) * H_array(idx(j)) * lambda_i
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delta_ij_generators_(idx(k), idx(j)) += contrib
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delta_ij_generators_(idx(j), idx(k)) += contrib
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enddo
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enddo
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! H_matrix_tmp_bis(idx(k),idx(k)) += contrib
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! H_matrix_tmp_bis(idx(k),idx(j)) += contrib
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! H_matrix_tmp_bis(idx(j),idx(k)) += contrib
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! do k = 1, Ndet_generators
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! do j = 1, Ndet_generators
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! H_matrix_tmp_bis(k,j) = H_matrix_tmp(k,j)
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! enddo
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! enddo
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! double precision :: H_matrix_tmp_bis(Ndet_generators,Ndet_generators)
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! double precision :: eigenvectors_bis(Ndet_generators,Ndet_generators), eigenvalues_bis(Ndet_generators)
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! call lapack_diag(eigenvalues_bis,eigenvectors_bis,H_matrix_tmp_bis,Ndet_generators,Ndet_generators)
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! print*,'f,lambda_i = ',f,lambda_i
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! print*,'eigenvalues_bi(1)',eigenvalues_bis(1)
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! print*,'eigenvalues ',eigenvalues(1)
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! do k = 1, Ndet_generators
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! print*,'coef,coef_dres = ', eigenvectors(k,1), eigenvectors_bis(k,1)
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! enddo
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! pause
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! accu = 0.d0
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! do k = 1, Ndet_generators
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! do j = 1, Ndet_generators
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! accu += eigenvectors(k,1) * eigenvectors(j,1) * (H_matrix_tmp(k,j) + delta_ij_generators_(k,j))
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! enddo
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! enddo
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! print*,'accu,eigv = ',accu,eigenvalues(1)
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! pause
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enddo
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end
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subroutine is_a_good_candidate(threshold,is_ok,verbose)
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use bitmasks
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implicit none
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double precision, intent(in) :: threshold
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logical, intent(out) :: is_ok
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logical, intent(in) :: verbose
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integer :: l,k,m
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double precision,allocatable :: dressed_H_matrix(:,:)
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double precision,allocatable :: psi_coef_diagonalized_tmp(:,:)
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integer(bit_kind), allocatable :: psi_det_generators_input(:,:,:)
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allocate(psi_det_generators_input(N_int,2,N_det_generators),dressed_H_matrix(N_det_generators,N_det_generators))
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allocate(psi_coef_diagonalized_tmp(N_det_generators,N_states))
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dressed_H_matrix = 0.d0
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do k = 1, N_det_generators
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do l = 1, N_int
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psi_det_generators_input(l,1,k) = psi_det_generators(l,1,k)
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psi_det_generators_input(l,2,k) = psi_det_generators(l,2,k)
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enddo
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enddo
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!call H_apply_dressed_pert(dressed_H_matrix,N_det_generators,psi_det_generators_input)
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call dress_H_matrix_from_psi_det_input(psi_det_generators_input,N_det_generators,is_ok,psi_coef_diagonalized_tmp, dressed_H_matrix,threshold,verbose)
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if(do_it_perturbative)then
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if(is_ok)then
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N_det = N_det_generators
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do m = 1, N_states
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do k = 1, N_det_generators
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do l = 1, N_int
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psi_det(l,1,k) = psi_det_generators_input(l,1,k)
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psi_det(l,2,k) = psi_det_generators_input(l,2,k)
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enddo
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psi_coef(k,m) = psi_coef_diagonalized_tmp(k,m)
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enddo
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enddo
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touch psi_coef psi_det N_det
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endif
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endif
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deallocate(psi_det_generators_input,dressed_H_matrix,psi_coef_diagonalized_tmp)
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end
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subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_generators,is_ok,psi_coef_diagonalized_tmp, dressed_H_matrix,threshold,verbose)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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integer, intent(in) :: Ndet_generators
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double precision, intent(in) :: threshold
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logical, intent(in) :: verbose
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logical, intent(out) :: is_ok
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double precision, intent(out) :: psi_coef_diagonalized_tmp(Ndet_generators,N_states)
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double precision, intent(inout) :: dressed_H_matrix(Ndet_generators, Ndet_generators)
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integer :: i,j,degree,index_ref_generators_restart,i_count,k,i_det_no_ref
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double precision :: eigvalues(Ndet_generators), eigvectors(Ndet_generators,Ndet_generators),hij
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double precision :: psi_coef_ref(Ndet_generators,N_states),diag_h_mat_average,diag_h_mat_no_ref_average
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logical :: is_a_ref_det(Ndet_generators)
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is_a_ref_det = .False.
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do i = 1, N_det_generators
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do j = 1, N_det_generators_restart
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call get_excitation_degree(psi_det_generators_input(1,1,i),psi_det_generators_restart(1,1,j),degree,N_int)
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if(degree == 0)then
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is_a_ref_det(i) = .True.
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exit
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endif
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enddo
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enddo
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do i = 1, Ndet_generators
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call get_excitation_degree(ref_generators_restart,psi_det_generators_input(1,1,i),degree,N_int)
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if(degree == 0)then
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index_ref_generators_restart = i
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endif
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do j = 1, Ndet_generators
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call i_h_j(psi_det_generators_input(1,1,j),psi_det_generators_input(1,1,i),N_int,hij) ! Fill the zeroth order H matrix
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dressed_H_matrix(i,j) = hij
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enddo
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enddo
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i_det_no_ref = 0
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diag_h_mat_average = 0.d0
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do i = 1, Ndet_generators
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if(is_a_ref_det(i))cycle
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i_det_no_ref +=1
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diag_h_mat_average+=dressed_H_matrix(i,i)
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enddo
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diag_h_mat_average = diag_h_mat_average/dble(i_det_no_ref)
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print*,'diag_h_mat_average = ',diag_h_mat_average
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print*,'ref h_mat = ',dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart)
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integer :: number_of_particles, number_of_holes
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! Filter the the MLCT that are higher than 27.2 eV in energy with respect to the reference determinant
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do i = 1, Ndet_generators
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if(is_a_ref_det(i))cycle
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if(number_of_holes(psi_det_generators_input(1,1,i)).eq.0 .and. number_of_particles(psi_det_generators_input(1,1,i)).eq.1)then
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if(diag_h_mat_average - dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart) .gt.2.d0)then
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is_ok = .False.
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return
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endif
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endif
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! Filter the the LMCT that are higher than 54.4 eV in energy with respect to the reference determinant
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if(number_of_holes(psi_det_generators_input(1,1,i)).eq.1 .and. number_of_particles(psi_det_generators_input(1,1,i)).eq.0)then
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if(diag_h_mat_average - dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart) .gt.2.d0)then
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is_ok = .False.
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return
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endif
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endif
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exit
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enddo
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call lapack_diagd(eigvalues,eigvectors,dressed_H_matrix,Ndet_generators,Ndet_generators) ! Diagonalize the Dressed_H_matrix
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double precision :: s2,E_ref(N_states)
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integer :: i_state(N_states)
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integer :: n_state_good
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n_state_good = 0
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if(s2_eig)then
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do i = 1, Ndet_generators
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call get_s2_u0(psi_det_generators_input,eigvectors(1,i),Ndet_generators,Ndet_generators,s2)
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print*,'s2 = ',s2
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print*,dabs(s2-expected_s2)
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if(dabs(s2-expected_s2).le.0.3d0)then
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n_state_good +=1
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i_state(n_state_good) = i
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E_ref(n_state_good) = eigvalues(i)
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endif
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if(n_state_good==N_states)then
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exit
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endif
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enddo
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else
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do i = 1, N_states
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i_state(i) = i
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E_ref(i) = eigvalues(i)
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enddo
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endif
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do i = 1,N_states
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print*,'i_state = ',i_state(i)
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enddo
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do k = 1, N_states
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print*,'state ',k
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do i = 1, Ndet_generators
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psi_coef_diagonalized_tmp(i,k) = eigvectors(i,i_state(k)) / eigvectors(index_ref_generators_restart,i_state(k))
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psi_coef_ref(i,k) = eigvectors(i,i_state(k))
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print*,'psi_coef_ref(i) = ',psi_coef_ref(i,k)
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enddo
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enddo
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if(verbose)then
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print*,'Zeroth order space :'
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do i = 1, Ndet_generators
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write(*,'(10(F16.8),X)')dressed_H_matrix(i,:)
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enddo
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print*,''
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print*,'Zeroth order space Diagonalized :'
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do k = 1, N_states
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print*,'state ',k
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do i = 1, Ndet_generators
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print*,'coef, <I|H|I> = ',psi_coef_diagonalized_tmp(i,k),dressed_H_matrix(i,i)-dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart),is_a_ref_det(i)
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enddo
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enddo
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endif
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double precision :: E_ref_average
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E_ref_average = 0.d0
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do i = 1, N_states
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E_ref_average += E_ref(i)
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enddo
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E_ref_average = E_ref_average / dble(N_states)
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call H_apply_dressed_pert(dressed_H_matrix,Ndet_generators,psi_det_generators_input,E_ref_average) ! Calculate the dressing of the H matrix
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if(verbose)then
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print*,'Zeroth order space Dressed by outer space:'
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do i = 1, Ndet_generators
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write(*,'(10(F16.8),X)')dressed_H_matrix(i,:)
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enddo
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endif
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call lapack_diagd(eigvalues,eigvectors,dressed_H_matrix,Ndet_generators,Ndet_generators) ! Diagonalize the Dressed_H_matrix
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integer :: i_good_state(0:N_states)
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i_good_state(0) = 0
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do i = 1, Ndet_generators
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call get_s2_u0(psi_det_generators_input,eigvectors(1,i),Ndet_generators,Ndet_generators,s2)
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! State following
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||
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do k = 1, N_states
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|
accu = 0.d0
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|
do j =1, Ndet_generators
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|
accu += eigvectors(j,i) * psi_coef_ref(j,k)
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|
enddo
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||
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|
if(dabs(accu).ge.0.8d0)then
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|
i_good_state(0) +=1
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|
i_good_state(i_good_state(0)) = i
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||
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endif
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|
enddo
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if(i_good_state(0)==N_states)then
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||
|
|
exit
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||
|
|
endif
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||
|
|
enddo
|
||
|
|
do i = 1, N_states
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||
|
|
i_state(i) = i_good_state(i)
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||
|
|
E_ref(i) = eigvalues(i_good_state(i))
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||
|
|
enddo
|
||
|
|
double precision :: accu
|
||
|
|
accu = 0.d0
|
||
|
|
do k = 1, N_states
|
||
|
|
do i = 1, Ndet_generators
|
||
|
|
psi_coef_diagonalized_tmp(i,k) = eigvectors(i,i_state(k)) / eigvectors(index_ref_generators_restart,i_state(k))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
if(verbose)then
|
||
|
|
do k = 1, N_states
|
||
|
|
print*,'state ',k
|
||
|
|
do i = 1, Ndet_generators
|
||
|
|
print*,'coef, <I|H+Delta H|I> = ',psi_coef_diagonalized_tmp(i,k),dressed_H_matrix(i,i)-dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart),is_a_ref_det(i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
endif
|
||
|
|
is_ok = .False.
|
||
|
|
do i = 1, Ndet_generators
|
||
|
|
if(is_a_ref_det(i))cycle
|
||
|
|
do k = 1, N_states
|
||
|
|
if(dabs(psi_coef_diagonalized_tmp(i,k)) .gt.threshold)then
|
||
|
|
is_ok = .True.
|
||
|
|
exit
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
if(is_ok)then
|
||
|
|
exit
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
if(verbose)then
|
||
|
|
print*,'is_ok = ',is_ok
|
||
|
|
endif
|
||
|
|
|
||
|
|
|
||
|
|
end
|
||
|
|
|