mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 09:34:02 +01:00
458 lines
13 KiB
Fortran
458 lines
13 KiB
Fortran
subroutine provide_matrix_dressing(dressing_matrix,ndet_generators_input,psi_det_generators_input)
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use bitmasks
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implicit none
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integer, intent(in) :: ndet_generators_input
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,ndet_generators_input)
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double precision, intent(inout) :: dressing_matrix(ndet_generators_input,ndet_generators_input)
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double precision :: H_array(N_det),hka
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logical :: is_a_ref_det(N_det)
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integer :: i,j,n_det_ref_tmp
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integer :: connected_to_ref_by_mono,degree
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double precision :: coef_ref(Ndet_generators_input)
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double precision :: accu,lambda_i
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integer :: k
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integer :: index_ref_tmp(N_det)
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is_a_ref_det = .False.
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n_det_ref_tmp = 0
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do i = 1, N_det
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do j = 1, Ndet_generators_input
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call get_excitation_degree(psi_det(1,1,i),psi_det_generators_input(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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n_det_ref_tmp +=1
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index_ref_tmp(n_det_ref_tmp) = i
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coef_ref(n_det_ref_tmp) = psi_coef(i,1)
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exit
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endif
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enddo
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enddo
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if( ndet_generators_input .ne. n_det_ref_tmp)then
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print*,'Problem !!!! '
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print*,' ndet_generators .ne. n_det_ref_tmp !!!'
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print*,'ndet_generators,n_det_ref_tmp'
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print*,ndet_generators_input,n_det_ref_tmp
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stop
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endif
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call i_h_j(psi_det_generators_input(1,1,1),psi_det_generators_input(1,1,1),N_int,href)
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integer :: i_pert, i_pert_count
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i_pert_count = 0
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do i = 1, N_det
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if(is_a_ref_det(i))cycle
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call i_h_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hka)
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double precision :: f,href
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f = 1.d0/(href - hka)
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H_array = 0.d0
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accu = 0.d0
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do j=1,ndet_generators_input
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call i_h_j(psi_det(1,1,i),psi_det_generators_input(1,1,j),N_int,hka)
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H_array(j) = hka
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accu += coef_ref(j) * hka
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enddo
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lambda_i = psi_coef(i,1)/accu
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i_pert = 1
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if(accu * f / psi_coef(i,1) .gt. 0.5d0 .and. accu * f/psi_coef(i,1).gt.0.d0)then
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i_pert = 0
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endif
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do j = 1, ndet_generators_input
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if(dabs(H_array(j)*lambda_i).gt.0.5d0)then
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i_pert = 1
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exit
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endif
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enddo
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! print*,''
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! print*,'lambda_i,f = ',lambda_i,f
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! print*,'i_pert = ',i_pert
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! print*,''
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if(i_pert==1)then
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lambda_i = f
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i_pert_count +=1
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endif
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do k=1,ndet_generators_input
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double precision :: contrib
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contrib = H_array(k) * H_array(k) * lambda_i
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dressing_matrix(k, k) += contrib
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do j=k+1,ndet_generators_input
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contrib = H_array(k) * H_array(j) * lambda_i
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dressing_matrix(k, j) += contrib
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dressing_matrix(j, k) += contrib
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enddo
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enddo
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enddo
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!print*,'i_pert_count = ',i_pert_count
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end
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subroutine provide_matrix_dressing_general(dressing_matrix,psi_det_ref_input,psi_coef_ref_input,n_det_ref_input, &
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psi_det_outer_input,psi_coef_outer_input,n_det_outer_input)
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use bitmasks
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implicit none
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integer, intent(in) :: n_det_ref_input
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integer(bit_kind), intent(in) :: psi_det_ref_input(N_int,2,n_det_ref_input)
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double precision, intent(in) :: psi_coef_ref_input(n_det_ref_input,N_states)
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integer, intent(in) :: n_det_outer_input
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integer(bit_kind), intent(in) :: psi_det_outer_input(N_int,2,n_det_outer_input)
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double precision, intent(in) :: psi_coef_outer_input(n_det_outer_input,N_states)
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double precision, intent(inout) :: dressing_matrix(n_det_ref_input,n_det_ref_input)
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integer :: i_pert, i_pert_count,i,j,k
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double precision :: f,href,hka,lambda_i
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double precision :: H_array(n_det_ref_input),accu
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call i_h_j(psi_det_ref_input(1,1,1),psi_det_ref_input(1,1,1),N_int,href)
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i_pert_count = 0
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do i = 1, n_det_outer_input
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call i_h_j(psi_det_outer_input(1,1,i),psi_det_outer_input(1,1,i),N_int,hka)
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f = 1.d0/(href - hka)
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H_array = 0.d0
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accu = 0.d0
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do j=1,n_det_ref_input
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call i_h_j(psi_det_outer_input(1,1,i),psi_det_ref_input(1,1,j),N_int,hka)
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H_array(j) = hka
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accu += psi_coef_ref_input(j,1) * hka
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enddo
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lambda_i = psi_coef_outer_input(i,1)/accu
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i_pert = 1
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if(accu * f / psi_coef_outer_input(i,1) .gt. 0.5d0 .and. accu * f/psi_coef_outer_input(i,1).gt.0.d0)then
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i_pert = 0
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endif
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do j = 1, n_det_ref_input
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if(dabs(H_array(j)*lambda_i).gt.0.3d0)then
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i_pert = 1
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exit
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endif
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enddo
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if(i_pert==1)then
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lambda_i = f
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i_pert_count +=1
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endif
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do k=1,n_det_ref_input
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double precision :: contrib
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contrib = H_array(k) * H_array(k) * lambda_i
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dressing_matrix(k, k) += contrib
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do j=k+1,n_det_ref_input
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contrib = H_array(k) * H_array(j) * lambda_i
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dressing_matrix(k, j) += contrib
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dressing_matrix(j, k) += contrib
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enddo
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enddo
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enddo
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end
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subroutine diag_dressed_matrix_and_set_to_psi_det(psi_det_generators_input,Ndet_generators_input,dressing_matrix)
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use bitmasks
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implicit none
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integer, intent(in) :: ndet_generators_input
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,ndet_generators_input)
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double precision, intent(inout) :: dressing_matrix(ndet_generators_input,ndet_generators_input)
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integer :: i,j
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double precision :: eigenvectors(Ndet_generators_input,Ndet_generators_input), eigenvalues(Ndet_generators_input)
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call lapack_diag(eigenvalues,eigenvectors,dressing_matrix,Ndet_generators_input,Ndet_generators_input)
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print*,'Dressed eigenvalue, to be compared with the CI one'
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print*,'E = ',eigenvalues(1)+nuclear_repulsion
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print*,'Dressed matrix, to be compared to the intermediate Hamiltonian one'
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do i = 1, Ndet_generators_input
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write(*,'(100(F12.5,X))')dressing_matrix(i,:)
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enddo
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n_det = Ndet_generators_input
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do i = 1, Ndet_generators_input
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psi_coef(i,1) = eigenvectors(i,1)
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do j = 1, N_int
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psi_det(j,1,i) = psi_det_generators_input(j,1,i)
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psi_det(j,2,i) = psi_det_generators_input(j,2,i)
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enddo
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enddo
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touch N_det psi_coef psi_det
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end
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subroutine give_n_1h1p_and_n_2h1p_in_psi_det(n_det_1h1p,n_det_2h1p)
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use bitmasks
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implicit none
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integer, intent(out) :: n_det_1h1p, n_det_2h1p
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integer :: i
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integer :: n_det_ref_restart_tmp,n_det_1h
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integer :: number_of_holes,n_h, number_of_particles,n_p
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n_det_ref_restart_tmp = 0
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n_det_1h = 0
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n_det_1h1p = 0
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n_det_2h1p = 0
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do i = 1, N_det
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n_h = number_of_holes(psi_det(1,1,i))
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n_p = number_of_particles(psi_det(1,1,i))
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if(n_h == 0 .and. n_p == 0)then
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n_det_ref_restart_tmp +=1
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else if (n_h ==1 .and. n_p==0)then
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n_det_1h +=1
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else if (n_h ==1 .and. n_p==1)then
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n_det_1h1p +=1
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else if (n_h ==2 .and. n_p==1)then
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n_det_2h1p +=1
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else
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print*,'PB !!!!'
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print*,'You have something else than a 1h, 1h1p or 2h1p'
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call debug_det(psi_det(1,1,i),N_int)
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stop
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endif
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enddo
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! if(n_det_1h.ne.1)then
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! print*,'PB !! You have more than one 1h'
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! stop
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! endif
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if(n_det_ref_restart_tmp + n_det_1h .ne. n_det_generators)then
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print*,'PB !!!!'
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print*,'You have forgotten something in your generators ... '
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stop
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endif
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end
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subroutine give_n_1h1p_and_n_1h2p_in_psi_det(n_det_1h1p,n_det_1h2p)
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use bitmasks
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implicit none
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integer, intent(out) :: n_det_1h1p, n_det_1h2p
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integer :: i
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integer :: n_det_ref_restart_tmp,n_det_1h
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integer :: number_of_holes,n_h, number_of_particles,n_p
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n_det_ref_restart_tmp = 0
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n_det_1h = 0
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n_det_1h1p = 0
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n_det_1h2p = 0
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do i = 1, N_det
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n_h = number_of_holes(psi_det(1,1,i))
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n_p = number_of_particles(psi_det(1,1,i))
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if(n_h == 0 .and. n_p == 0)then
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n_det_ref_restart_tmp +=1
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else if (n_h ==0 .and. n_p==1)then
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n_det_1h +=1
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else if (n_h ==1 .and. n_p==1)then
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n_det_1h1p +=1
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else if (n_h ==1 .and. n_p==2)then
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n_det_1h2p +=1
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else
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print*,'PB !!!!'
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print*,'You have something else than a 1p, 1h1p or 1h2p'
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call debug_det(psi_det(1,1,i),N_int)
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stop
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endif
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enddo
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if(n_det_ref_restart_tmp + n_det_1h .ne. n_det_generators)then
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print*,'PB !!!!'
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print*,'You have forgotten something in your generators ... '
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stop
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endif
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end
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subroutine split_wf_generators_and_1h1p_and_2h1p(n_det_1h1p,n_det_2h1p,psi_ref_out,psi_ref_coef_out,psi_1h1p,psi_coef_1h1p,psi_2h1p,psi_coef_2h1p)
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use bitmasks
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implicit none
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integer, intent(in) :: n_det_1h1p,n_det_2h1p
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integer(bit_kind), intent(out) :: psi_ref_out(N_int,2,N_det_generators)
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integer(bit_kind), intent(out) :: psi_1h1p(N_int,2,n_det_1h1p)
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integer(bit_kind), intent(out) :: psi_2h1p(N_int,2,n_det_2h1p)
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double precision, intent(out) :: psi_ref_coef_out(N_det_generators,N_states)
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double precision, intent(out) :: psi_coef_1h1p(n_det_1h1p, N_states)
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double precision, intent(out) :: psi_coef_2h1p(n_det_2h1p, N_states)
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integer :: i,j
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integer :: degree
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integer :: number_of_holes,n_h, number_of_particles,n_p
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integer :: n_det_generators_tmp,n_det_1h1p_tmp,n_det_2h1p_tmp
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integer, allocatable :: index_generator(:)
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integer, allocatable :: index_1h1p(:)
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integer, allocatable :: index_2h1p(:)
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allocate(index_1h1p(n_det))
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allocate(index_2h1p(n_det))
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allocate(index_generator(N_det))
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n_det_generators_tmp = 0
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n_det_1h1p_tmp = 0
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n_det_2h1p_tmp = 0
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do i = 1, n_det
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n_h = number_of_holes(psi_det(1,1,i))
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n_p = number_of_particles(psi_det(1,1,i))
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if (n_h ==1 .and. n_p==1)then
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n_det_1h1p_tmp +=1
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index_1h1p(n_det_1h1p_tmp) = i
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else if (n_h ==2 .and. n_p==1)then
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n_det_2h1p_tmp +=1
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index_2h1p(n_det_2h1p_tmp) = i
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endif
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do j = 1, N_det_generators
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call get_excitation_degree(psi_det_generators(1,1,j),psi_det(1,1,i), degree, N_int)
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if(degree == 0)then
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n_det_generators_tmp +=1
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index_generator(n_det_generators_tmp) = i
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endif
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enddo
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enddo
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if(n_det_1h1p_tmp.ne.n_det_1h1p)then
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print*,'PB !!!'
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print*,'n_det_1h1p_tmp.ne.n_det_1h1p)'
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stop
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endif
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if(n_det_2h1p_tmp.ne.n_det_2h1p)then
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print*,'PB !!!'
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print*,'n_det_2h1p_tmp.ne.n_det_2h1p)'
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stop
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endif
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if(N_det_generators_tmp.ne.n_det_generators)then
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print*,'PB !!!'
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print*,'N_det_generators_tmp.ne.n_det_generators'
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stop
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endif
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do i = 1,N_det_generators
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do j = 1, N_int
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psi_ref_out(j,1,i) = psi_det(j,1,index_generator(i))
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psi_ref_out(j,2,i) = psi_det(j,2,index_generator(i))
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enddo
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do j = 1, N_states
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psi_ref_coef_out(i,j) = psi_coef(index_generator(i),j)
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enddo
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enddo
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do i = 1, n_det_1h1p
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do j = 1, N_int
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psi_1h1p(j,1,i) = psi_det(j,1,index_1h1p(i))
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psi_1h1p(j,2,i) = psi_det(j,2,index_1h1p(i))
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enddo
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do j = 1, N_states
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psi_coef_1h1p(i,j) = psi_coef(index_1h1p(i),j)
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enddo
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enddo
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do i = 1, n_det_2h1p
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do j = 1, N_int
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psi_2h1p(j,1,i) = psi_det(j,1,index_2h1p(i))
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psi_2h1p(j,2,i) = psi_det(j,2,index_2h1p(i))
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enddo
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do j = 1, N_states
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psi_coef_2h1p(i,j) = psi_coef(index_2h1p(i),j)
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enddo
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enddo
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deallocate(index_generator)
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deallocate(index_1h1p)
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deallocate(index_2h1p)
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end
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subroutine split_wf_generators_and_1h1p_and_1h2p(n_det_1h1p,n_det_1h2p,psi_ref_out,psi_ref_coef_out,psi_1h1p,psi_coef_1h1p,psi_1h2p,psi_coef_1h2p)
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use bitmasks
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implicit none
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integer, intent(in) :: n_det_1h1p,n_det_1h2p
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integer(bit_kind), intent(out) :: psi_ref_out(N_int,2,N_det_generators)
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integer(bit_kind), intent(out) :: psi_1h1p(N_int,2,n_det_1h1p)
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integer(bit_kind), intent(out) :: psi_1h2p(N_int,2,n_det_1h2p)
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double precision, intent(out) :: psi_ref_coef_out(N_det_generators,N_states)
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double precision, intent(out) :: psi_coef_1h1p(n_det_1h1p, N_states)
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double precision, intent(out) :: psi_coef_1h2p(n_det_1h2p, N_states)
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integer :: i,j
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integer :: degree
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integer :: number_of_holes,n_h, number_of_particles,n_p
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integer :: n_det_generators_tmp,n_det_1h1p_tmp,n_det_1h2p_tmp
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integer, allocatable :: index_generator(:)
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integer, allocatable :: index_1h1p(:)
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integer, allocatable :: index_1h2p(:)
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allocate(index_1h1p(n_det))
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allocate(index_1h2p(n_det))
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allocate(index_generator(N_det))
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n_det_generators_tmp = 0
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n_det_1h1p_tmp = 0
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n_det_1h2p_tmp = 0
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do i = 1, n_det
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n_h = number_of_holes(psi_det(1,1,i))
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n_p = number_of_particles(psi_det(1,1,i))
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if (n_h ==1 .and. n_p==1)then
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n_det_1h1p_tmp +=1
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index_1h1p(n_det_1h1p_tmp) = i
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else if (n_h ==1 .and. n_p==2)then
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n_det_1h2p_tmp +=1
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index_1h2p(n_det_1h2p_tmp) = i
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endif
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do j = 1, N_det_generators
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call get_excitation_degree(psi_det_generators(1,1,j),psi_det(1,1,i), degree, N_int)
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if(degree == 0)then
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n_det_generators_tmp +=1
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|
index_generator(n_det_generators_tmp) = i
|
|
endif
|
|
enddo
|
|
enddo
|
|
if(n_det_1h1p_tmp.ne.n_det_1h1p)then
|
|
print*,'PB !!!'
|
|
print*,'n_det_1h1p_tmp.ne.n_det_1h1p)'
|
|
stop
|
|
endif
|
|
|
|
|
|
if(n_det_1h2p_tmp.ne.n_det_1h2p)then
|
|
print*,'PB !!!'
|
|
print*,'n_det_1h2p_tmp.ne.n_det_1h2p)'
|
|
stop
|
|
endif
|
|
|
|
if(N_det_generators_tmp.ne.n_det_generators)then
|
|
print*,'PB !!!'
|
|
print*,'N_det_generators_tmp.ne.n_det_generators'
|
|
stop
|
|
endif
|
|
|
|
do i = 1,N_det_generators
|
|
do j = 1, N_int
|
|
psi_ref_out(j,1,i) = psi_det(j,1,index_generator(i))
|
|
psi_ref_out(j,2,i) = psi_det(j,2,index_generator(i))
|
|
enddo
|
|
do j = 1, N_states
|
|
psi_ref_coef_out(i,j) = psi_coef(index_generator(i),j)
|
|
enddo
|
|
enddo
|
|
|
|
do i = 1, n_det_1h1p
|
|
do j = 1, N_int
|
|
psi_1h1p(j,1,i) = psi_det(j,1,index_1h1p(i))
|
|
psi_1h1p(j,2,i) = psi_det(j,2,index_1h1p(i))
|
|
enddo
|
|
do j = 1, N_states
|
|
psi_coef_1h1p(i,j) = psi_coef(index_1h1p(i),j)
|
|
enddo
|
|
enddo
|
|
|
|
do i = 1, n_det_1h2p
|
|
do j = 1, N_int
|
|
psi_1h2p(j,1,i) = psi_det(j,1,index_1h2p(i))
|
|
psi_1h2p(j,2,i) = psi_det(j,2,index_1h2p(i))
|
|
enddo
|
|
do j = 1, N_states
|
|
psi_coef_1h2p(i,j) = psi_coef(index_1h2p(i),j)
|
|
enddo
|
|
enddo
|
|
|
|
|
|
deallocate(index_generator)
|
|
deallocate(index_1h1p)
|
|
deallocate(index_1h2p)
|
|
|
|
end
|
|
|
|
|