mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 12:03:57 +01:00
1113 lines
30 KiB
Fortran
1113 lines
30 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, mrmode ]
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mrmode = 0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states, N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
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&BEGIN_PROVIDER [ integer, lambda_mrcc_kept, (0:psi_det_size) ]
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implicit none
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BEGIN_DOC
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! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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END_DOC
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integer :: i,k
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double precision :: ihpsi_current(N_states)
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integer :: i_pert_count
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double precision :: hii, lambda_pert
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integer :: N_lambda_mrcc_pt2, N_lambda_mrcc_pt3
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i_pert_count = 0
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lambda_mrcc = 0.d0
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N_lambda_mrcc_pt2 = 0
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N_lambda_mrcc_pt3 = 0
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lambda_mrcc_pt2(0) = 0
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lambda_mrcc_kept(0) = 0
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
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size(psi_ref_coef,1), N_states,ihpsi_current)
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call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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do k=1,N_states
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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
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lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
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! Ignore lamdba
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i_pert_count += 1
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lambda_mrcc(k,i) = 0.d0
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if (lambda_mrcc_pt2(N_lambda_mrcc_pt2) /= i) then
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N_lambda_mrcc_pt2 += 1
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lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
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endif
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else
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! Keep lamdba
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if (lambda_mrcc_kept(N_lambda_mrcc_pt3) /= i) then
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N_lambda_mrcc_pt3 += 1
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lambda_mrcc_kept(N_lambda_mrcc_pt3) = i
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endif
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endif
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enddo
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enddo
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lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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lambda_mrcc_kept(0) = N_lambda_mrcc_pt3
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print*,'N_det_non_ref = ',N_det_non_ref
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print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
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print*,'lambda max = ',maxval(dabs(lambda_mrcc))
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print*,'Number of ignored determinants = ',i_pert_count
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
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implicit none
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BEGIN_DOC
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! < ref | H | Non-ref > matrix
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END_DOC
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integer :: i_I, k_sd
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do i_I=1,N_det_ref
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do k_sd=1,N_det_non_ref
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call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,k_sd),N_int,hij_mrcc(k_sd,i_I))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
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implicit none
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BEGIN_DOC
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! Dressed H with Delta_ij
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END_DOC
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integer :: i, j,istate,ii,jj
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do istate = 1,N_states
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do j=1,N_det
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do i=1,N_det
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h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
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enddo
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enddo
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do ii = 1, N_det_ref
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i =idx_ref(ii)
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h_matrix_dressed(i,i,istate) += delta_ii(istate,ii)
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do jj = 1, N_det_non_ref
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j =idx_non_ref(jj)
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h_matrix_dressed(i,j,istate) += delta_ij(istate,jj,ii)
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h_matrix_dressed(j,i,istate) += delta_ij(istate,jj,ii)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! Eigenvectors/values of the dressed CI matrix
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END_DOC
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double precision :: ovrlp,u_dot_v
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integer :: i_good_state
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integer, allocatable :: index_good_state_array(:)
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logical, allocatable :: good_state_array(:)
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double precision, allocatable :: s2_values_tmp(:)
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integer :: i_other_state
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
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integer :: i_state
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double precision :: e_0
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integer :: i,j,k
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double precision, allocatable :: s2_eigvalues(:)
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double precision, allocatable :: e_array(:)
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integer, allocatable :: iorder(:)
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integer :: mrcc_state
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do j=1,min(N_states,N_det)
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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enddo
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enddo
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if (diag_algorithm == "Davidson") then
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allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)), &
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eigenvalues(size(CI_electronic_energy_dressed,1)))
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do j=1,min(N_states,N_det)
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do i=1,N_det
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eigenvectors(i,j) = psi_coef(i,j)
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enddo
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enddo
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do mrcc_state=1,N_states
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do j=mrcc_state,min(N_states,N_det)
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do i=1,N_det
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eigenvectors(i,j) = psi_coef(i,j)
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enddo
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enddo
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call davidson_diag_mrcc_HS2(psi_det,eigenvectors,&
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size(eigenvectors,1), &
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eigenvalues,N_det,N_states,N_states_diag,N_int, &
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output_determinants,mrcc_state)
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CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
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CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
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enddo
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do k=N_states+1,N_states_diag
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CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k)
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CI_electronic_energy_dressed(k) = eigenvalues(k)
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enddo
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call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
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N_states_diag,size(CI_eigenvectors_dressed,1))
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deallocate (eigenvectors,eigenvalues)
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else if (diag_algorithm == "Lapack") then
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allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
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allocate (eigenvalues(N_det))
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_dressed,size(H_matrix_dressed,1),N_det)
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CI_electronic_energy_dressed(:) = 0.d0
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if (s2_eig) then
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i_state = 0
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allocate (s2_eigvalues(N_det))
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allocate(index_good_state_array(N_det),good_state_array(N_det))
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good_state_array = .False.
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call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
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N_det,size(eigenvectors,1))
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do j=1,N_det
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! Select at least n_states states with S^2 values closed to "expected_s2"
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if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
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i_state += 1
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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endif
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if (i_state==N_states) then
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exit
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endif
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enddo
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if (i_state /= 0) then
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! Fill the first "i_state" states that have a correct S^2 value
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do j = 1, i_state
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = eigenvectors(i,index_good_state_array(j))
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enddo
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CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j))
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CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
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enddo
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i_other_state = 0
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do j = 1, N_det
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if(good_state_array(j))cycle
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i_other_state +=1
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if(i_state+i_other_state.gt.n_states_diag)then
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exit
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endif
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do i=1,N_det
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CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j)
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CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
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enddo
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else
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print*,''
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print*,'!!!!!!!! WARNING !!!!!!!!!'
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print*,' Within the ',N_det,'determinants selected'
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print*,' and the ',N_states_diag,'states requested'
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print*,' We did not find any state with S^2 values close to ',expected_s2
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print*,' We will then set the first N_states eigenvectors of the H matrix'
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print*,' as the CI_eigenvectors_dressed'
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print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
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print*,''
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do j=1,min(N_states_diag,N_det)
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(j) = eigenvalues(j)
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CI_eigenvectors_s2_dressed(j) = s2_eigvalues(j)
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enddo
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endif
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deallocate(index_good_state_array,good_state_array)
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deallocate(s2_eigvalues)
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else
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call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,&
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min(N_det,N_states_diag),size(eigenvectors,1))
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! Select the "N_states_diag" states of lowest energy
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do j=1,min(N_det,N_states_diag)
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(j) = eigenvalues(j)
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enddo
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endif
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deallocate(eigenvectors,eigenvalues)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! N_states lowest eigenvalues of the dressed CI matrix
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END_DOC
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integer :: j
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character*(8) :: st
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call write_time(output_determinants)
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do j=1,min(N_det,N_states)
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write(st,'(I4)') j
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CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
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call write_double(output_determinants,CI_energy_dressed(j),'Energy of state '//trim(st))
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call write_double(output_determinants,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st))
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enddo
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END_PROVIDER
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subroutine diagonalize_CI_dressed(lambda)
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implicit none
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BEGIN_DOC
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! Replace the coefficients of the CI states by the coefficients of the
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! eigenstates of the CI matrix
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END_DOC
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double precision, intent(in) :: lambda
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integer :: i,j
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = lambda * CI_eigenvectors_dressed(i,j) + (1.d0 - lambda) * psi_coef(i,j)
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enddo
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call normalize(psi_coef(1,j), N_det)
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enddo
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SOFT_TOUCH psi_coef
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end
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logical function is_generable(det1, det2, Nint)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
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integer :: degree, f, exc(0:2, 2, 2), t
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integer*2 :: h1, h2, p1, p2, s1, s2
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integer, external :: searchExc
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logical, external :: excEq
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double precision :: phase
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integer*2 :: tmp_array(4)
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is_generable = .false.
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call get_excitation(det1, det2, exc, degree, phase, Nint)
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if(degree == -1) return
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if(degree == 0) then
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is_generable = .true.
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return
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end if
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if(degree > 2) stop "?22??"
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call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
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if(degree == 1) then
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h2 = h1
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p2 = p1
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s2 = s1
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h1 = 0
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p1 = 0
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s1 = 0
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end if
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if(h1 + (s1-1)*mo_tot_num < h2 + (s2-1)*mo_tot_num) then
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tmp_array = (/s1, h1, s2, h2/)
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else
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tmp_array = (/s2, h2, s1, h1/)
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end if
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f = searchExc(hh_exists(1,1), tmp_array, hh_shortcut(0))
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if(p1 + (s1-1)*mo_tot_num < p2 + (s2-1)*mo_tot_num) then
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tmp_array = (/s1, p1, s2, p2/)
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else
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tmp_array = (/s2, p2, s1, p1/)
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end if
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if (f /= -1) then
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f = searchExc(pp_exists(1,hh_shortcut(f)), tmp_array, hh_shortcut(f+1)-hh_shortcut(f))
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endif
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is_generable = (f /= -1)
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end function
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integer function searchDet(dets, det, n, Nint)
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implicit none
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use bitmasks
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integer(bit_kind),intent(in) :: dets(Nint,2,n), det(Nint,2)
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integer, intent(in) :: nint, n
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integer :: l, h, c
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integer, external :: detCmp
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logical, external :: detEq
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l = 1
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h = n
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do while(.true.)
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searchDet = (l+h)/2
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c = detCmp(dets(1,1,searchDet), det(1,1), Nint)
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if(c == 0) then
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return
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else if(c == 1) then
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h = searchDet-1
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else
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l = searchDet+1
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end if
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if(l > h) then
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searchDet = -1
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return
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end if
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end do
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end function
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integer function unsortedSearchDet(dets, det, n, Nint)
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implicit none
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use bitmasks
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integer(bit_kind),intent(in) :: dets(Nint,2,n), det(Nint,2)
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integer, intent(in) :: nint, n
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integer :: l, h, c
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integer, external :: detCmp
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logical, external :: detEq
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do l=1, n
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if(detEq(det, dets(1,1,l), N_int)) then
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unsortedSearchDet = l
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return
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end if
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end do
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unsortedSearchDet = -1
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end function
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integer function searchExc(excs, exc, n)
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implicit none
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use bitmasks
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integer, intent(in) :: n
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integer*2,intent(in) :: excs(4,n), exc(4)
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integer :: l, h, c
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integer, external :: excCmp
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logical, external :: excEq
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l = 1
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h = n
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do
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searchExc = (l+h)/2
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c = excCmp(excs(1,searchExc), exc(1))
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if(c == 0) return
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if(c == 1) then
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h = searchExc-1
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else
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l = searchExc+1
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end if
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if(l > h) then
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searchExc = -1
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return
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end if
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end do
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end function
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subroutine sort_det(key, idx, N_key, Nint)
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implicit none
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integer, intent(in) :: Nint, N_key
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integer(8),intent(inout) :: key(Nint,2,N_key)
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integer,intent(inout) :: idx(N_key)
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integer(8) :: tmp(Nint, 2)
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integer :: tmpidx,i,ni
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do i=1,N_key
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idx(i) = i
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end do
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do i=N_key/2,1,-1
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call tamiser(key, idx, i, N_key, Nint, N_key)
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end do
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do i=N_key,2,-1
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do ni=1,Nint
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tmp(ni,1) = key(ni,1,i)
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tmp(ni,2) = key(ni,2,i)
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key(ni,1,i) = key(ni,1,1)
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key(ni,2,i) = key(ni,2,1)
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key(ni,1,1) = tmp(ni,1)
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key(ni,2,1) = tmp(ni,2)
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enddo
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tmpidx = idx(i)
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idx(i) = idx(1)
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idx(1) = tmpidx
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call tamiser(key, idx, 1, i-1, Nint, N_key)
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end do
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end subroutine
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subroutine sort_exc(key, N_key)
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implicit none
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integer, intent(in) :: N_key
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integer*2,intent(inout) :: key(4,N_key)
|
|
integer*2 :: tmp(4)
|
|
integer :: i,ni
|
|
|
|
|
|
do i=N_key/2,1,-1
|
|
call tamise_exc(key, i, N_key, N_key)
|
|
end do
|
|
|
|
do i=N_key,2,-1
|
|
do ni=1,4
|
|
tmp(ni) = key(ni,i)
|
|
key(ni,i) = key(ni,1)
|
|
key(ni,1) = tmp(ni)
|
|
enddo
|
|
|
|
call tamise_exc(key, 1, i-1, N_key)
|
|
end do
|
|
end subroutine
|
|
|
|
|
|
logical function exc_inf(exc1, exc2)
|
|
implicit none
|
|
integer*2,intent(in) :: exc1(4), exc2(4)
|
|
integer :: i
|
|
exc_inf = .false.
|
|
do i=1,4
|
|
if(exc1(i) < exc2(i)) then
|
|
exc_inf = .true.
|
|
return
|
|
else if(exc1(i) > exc2(i)) then
|
|
return
|
|
end if
|
|
end do
|
|
end function
|
|
|
|
|
|
subroutine tamise_exc(key, no, n, N_key)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
! Uncodumented : TODO
|
|
END_DOC
|
|
integer,intent(in) :: no, n, N_key
|
|
integer*2,intent(inout) :: key(4, N_key)
|
|
integer :: k,j
|
|
integer*2 :: tmp(4)
|
|
logical :: exc_inf
|
|
integer :: ni
|
|
|
|
k = no
|
|
j = 2*k
|
|
do while(j <= n)
|
|
if(j < n) then
|
|
if (exc_inf(key(1,j), key(1,j+1))) then
|
|
j = j+1
|
|
endif
|
|
endif
|
|
if(exc_inf(key(1,k), key(1,j))) then
|
|
do ni=1,4
|
|
tmp(ni) = key(ni,k)
|
|
key(ni,k) = key(ni,j)
|
|
key(ni,j) = tmp(ni)
|
|
enddo
|
|
k = j
|
|
j = k+k
|
|
else
|
|
return
|
|
endif
|
|
enddo
|
|
end subroutine
|
|
|
|
|
|
subroutine dec_exc(exc, h1, h2, p1, p2)
|
|
implicit none
|
|
integer :: exc(0:2,2,2), s1, s2, degree
|
|
integer*2, intent(out) :: h1, h2, p1, p2
|
|
|
|
degree = exc(0,1,1) + exc(0,1,2)
|
|
|
|
h1 = 0
|
|
h2 = 0
|
|
p1 = 0
|
|
p2 = 0
|
|
|
|
if(degree == 0) return
|
|
|
|
call decode_exc_int2(exc, degree, h1, p1, h2, p2, s1, s2)
|
|
|
|
h1 += mo_tot_num * (s1-1)
|
|
p1 += mo_tot_num * (s1-1)
|
|
|
|
if(degree == 2) then
|
|
h2 += mo_tot_num * (s2-1)
|
|
p2 += mo_tot_num * (s2-1)
|
|
if(h1 > h2) then
|
|
s1 = h1
|
|
h1 = h2
|
|
h2 = s1
|
|
end if
|
|
if(p1 > p2) then
|
|
s1 = p1
|
|
p1 = p2
|
|
p2 = s1
|
|
end if
|
|
else
|
|
h2 = h1
|
|
p2 = p1
|
|
p1 = 0
|
|
h1 = 0
|
|
end if
|
|
end subroutine
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, N_hh_exists ]
|
|
&BEGIN_PROVIDER [ integer, N_pp_exists ]
|
|
&BEGIN_PROVIDER [ integer, N_ex_exists ]
|
|
implicit none
|
|
integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
|
|
integer*2 :: h1, h2, p1, p2
|
|
double precision :: phase
|
|
logical,allocatable :: hh(:,:) , pp(:,:)
|
|
|
|
allocate(hh(0:mo_tot_num*2, 0:mo_tot_num*2))
|
|
allocate(pp(0:mo_tot_num*2, 0:mo_tot_num*2))
|
|
hh = .false.
|
|
pp = .false.
|
|
N_hh_exists = 0
|
|
N_pp_exists = 0
|
|
N_ex_exists = 0
|
|
|
|
n = 0
|
|
!TODO Openmp
|
|
do i=1, N_det_ref
|
|
do l=1, N_det_non_ref
|
|
call get_excitation(psi_ref(1,1,i), psi_non_ref(1,1,l), exc, degree, phase, N_int)
|
|
if(degree == -1) cycle
|
|
call dec_exc(exc, h1, h2, p1, p2)
|
|
N_ex_exists += 1
|
|
if(.not. hh(h1,h2)) N_hh_exists = N_hh_exists + 1
|
|
if(.not. pp(p1,p2)) N_pp_exists = N_pp_exists + 1
|
|
hh(h1,h2) = .true.
|
|
pp(p1,p2) = .true.
|
|
end do
|
|
end do
|
|
N_pp_exists = min(N_ex_exists, N_pp_exists * N_hh_exists)
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_sorted, (N_int, 2, N_det_non_ref) ]
|
|
&BEGIN_PROVIDER [ integer, psi_non_ref_sorted_idx, (N_det_non_ref) ]
|
|
implicit none
|
|
psi_non_ref_sorted = psi_non_ref
|
|
call sort_det(psi_non_ref_sorted, psi_non_ref_sorted_idx, N_det_non_ref, N_int)
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, dIj_unique, (hh_nex, N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, rho_mrcc, (N_det_non_ref, N_states) ]
|
|
implicit none
|
|
logical :: ok
|
|
integer :: i, j, k, s, II, pp, ppp, hh, ind, wk, a_col, at_row
|
|
integer, external :: searchDet, unsortedSearchDet
|
|
integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
|
|
integer :: N, INFO, r1, r2
|
|
double precision , allocatable :: AtB(:), x(:), x_new(:), A_val_mwen(:,:), t(:)
|
|
double precision :: norm, cx, res
|
|
integer, allocatable :: lref(:), A_ind_mwen(:)
|
|
double precision :: phase
|
|
|
|
|
|
double precision, allocatable :: rho_mrcc_init(:)
|
|
integer :: a_coll, at_roww
|
|
|
|
print *, "TI", hh_nex, N_det_non_ref
|
|
|
|
allocate(rho_mrcc_init(N_det_non_ref))
|
|
allocate(x_new(hh_nex))
|
|
allocate(x(hh_nex), AtB(hh_nex))
|
|
|
|
do s=1,N_states
|
|
|
|
AtB(:) = 0.d0
|
|
!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, active_excitation_to_determinants_idx,&
|
|
!$OMP active_excitation_to_determinants_val, N_det_ref, hh_nex, N_det_non_ref) &
|
|
!$OMP private(at_row, a_col, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
|
|
!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx)
|
|
|
|
!$OMP DO schedule(dynamic, 100)
|
|
do at_roww = 1, n_exc_active ! hh_nex
|
|
at_row = active_pp_idx(at_roww)
|
|
do i=1,active_excitation_to_determinants_idx(0,at_roww)
|
|
AtB(at_row) = AtB(at_row) + psi_non_ref_coef(active_excitation_to_determinants_idx(i, at_roww), s) * active_excitation_to_determinants_val(s,i, at_roww)
|
|
end do
|
|
end do
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
X(:) = 0d0
|
|
|
|
|
|
do a_coll = 1, n_exc_active
|
|
a_col = active_pp_idx(a_coll)
|
|
X(a_col) = AtB(a_col)
|
|
end do
|
|
|
|
rho_mrcc_init = 0d0
|
|
|
|
allocate(lref(N_det_ref))
|
|
do hh = 1, hh_shortcut(0)
|
|
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
|
|
if(is_active_exc(pp)) cycle
|
|
lref = 0
|
|
AtB(pp) = 0.d0
|
|
do II=1,N_det_ref
|
|
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
|
|
if(.not. ok) cycle
|
|
call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
|
|
if(.not. ok) cycle
|
|
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
|
|
if(ind == -1) cycle
|
|
ind = psi_non_ref_sorted_idx(ind)
|
|
call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
|
|
AtB(pp) += psi_non_ref_coef(ind, s) * psi_ref_coef(II, s) * phase
|
|
lref(II) = ind
|
|
if(phase < 0.d0) lref(II) = -ind
|
|
end do
|
|
X(pp) = AtB(pp)
|
|
do II=1,N_det_ref
|
|
if(lref(II) > 0) then
|
|
rho_mrcc_init(lref(II)) = psi_ref_coef(II,s) * X(pp)
|
|
else if(lref(II) < 0) then
|
|
rho_mrcc_init(-lref(II)) = -psi_ref_coef(II,s) * X(pp)
|
|
end if
|
|
end do
|
|
end do
|
|
end do
|
|
deallocate(lref)
|
|
|
|
do i=1,N_det_non_ref
|
|
rho_mrcc(i,s) = rho_mrcc_init(i)
|
|
enddo
|
|
|
|
x_new = x
|
|
|
|
double precision :: factor, resold
|
|
factor = 1.d0
|
|
resold = huge(1.d0)
|
|
|
|
do k=0,10*hh_nex
|
|
res = 0.d0
|
|
!$OMP PARALLEL default(shared) private(cx, i, a_col, a_coll) reduction(+:res)
|
|
!$OMP DO
|
|
do a_coll = 1, n_exc_active
|
|
a_col = active_pp_idx(a_coll)
|
|
cx = 0.d0
|
|
do i=mrcc_col_shortcut(a_coll), mrcc_col_shortcut(a_coll) + mrcc_N_col(a_coll) - 1
|
|
cx = cx + x(mrcc_AtA_ind(i)) * mrcc_AtA_val(s,i)
|
|
end do
|
|
x_new(a_col) = AtB(a_col) + cx * factor
|
|
res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
|
|
X(a_col) = X_new(a_col)
|
|
end do
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
if (res > resold) then
|
|
factor = factor * 0.5d0
|
|
endif
|
|
resold = res
|
|
|
|
if(iand(k, 4095) == 0) then
|
|
print *, "res ", k, res
|
|
end if
|
|
|
|
if(res < 1d-10) exit
|
|
end do
|
|
dIj_unique(1:size(X), s) = X(1:size(X))
|
|
|
|
enddo
|
|
|
|
do s=1,N_states
|
|
|
|
do a_coll=1,n_exc_active
|
|
a_col = active_pp_idx(a_coll)
|
|
do j=1,N_det_non_ref
|
|
i = active_excitation_to_determinants_idx(j,a_coll)
|
|
if (i==0) exit
|
|
rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s)
|
|
enddo
|
|
end do
|
|
|
|
norm = 0.d0
|
|
do i=1,N_det_non_ref
|
|
norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
|
|
enddo
|
|
! Norm now contains the norm of A.X
|
|
|
|
do i=1,N_det_ref
|
|
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
|
|
enddo
|
|
! Norm now contains the norm of Psi + A.X
|
|
|
|
print *, "norm : ", sqrt(norm)
|
|
enddo
|
|
|
|
|
|
do s=1,N_states
|
|
norm = 0.d0
|
|
double precision :: f
|
|
do i=1,N_det_non_ref
|
|
if (rho_mrcc(i,s) == 0.d0) then
|
|
rho_mrcc(i,s) = 1.d-32
|
|
endif
|
|
|
|
if (lambda_type == 2) then
|
|
f = 1.d0
|
|
else
|
|
! f is such that f.\tilde{c_i} = c_i
|
|
f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
|
|
|
|
! Avoid numerical instabilities
|
|
f = min(f,2.d0)
|
|
f = max(f,-2.d0)
|
|
endif
|
|
|
|
norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
|
|
rho_mrcc(i,s) = f
|
|
enddo
|
|
! norm now contains the norm of |T.Psi_0>
|
|
! rho_mrcc now contains the f factors
|
|
|
|
f = 1.d0/norm
|
|
! f now contains 1/ <T.Psi_0|T.Psi_0>
|
|
|
|
norm = 1.d0
|
|
do i=1,N_det_ref
|
|
norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
|
|
enddo
|
|
! norm now contains <Psi_SD|Psi_SD>
|
|
f = dsqrt(f*norm)
|
|
! f normalises T.Psi_0 such that (1+T)|Psi> is normalized
|
|
|
|
norm = norm*f
|
|
print *, 'norm of |T Psi_0> = ', dsqrt(norm)
|
|
if (dsqrt(norm) > 1.d0) then
|
|
stop 'Error : Norm of the SD larger than the norm of the reference.'
|
|
endif
|
|
|
|
do i=1,N_det_ref
|
|
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
|
|
enddo
|
|
|
|
do i=1,N_det_non_ref
|
|
rho_mrcc(i,s) = rho_mrcc(i,s) * f
|
|
enddo
|
|
! rho_mrcc now contains the product of the scaling factors and the
|
|
! normalization constant
|
|
|
|
end do
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
|
|
integer :: s,i,j
|
|
double precision, external :: get_dij_index
|
|
print *, "computing amplitudes..."
|
|
do s=1, N_states
|
|
do i=1, N_det_non_ref
|
|
do j=1, N_det_ref
|
|
!DIR$ FORCEINLINE
|
|
dij(j, i, s) = get_dij_index(j, i, s, N_int)
|
|
end do
|
|
end do
|
|
end do
|
|
print *, "done computing amplitudes"
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
double precision function get_dij_index(II, i, s, Nint)
|
|
integer, intent(in) :: II, i, s, Nint
|
|
double precision, external :: get_dij
|
|
double precision :: HIi, phase
|
|
|
|
if(lambda_type == 0) then
|
|
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
|
|
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
|
|
get_dij_index = get_dij_index * rho_mrcc(i,s)
|
|
else if(lambda_type == 1) then
|
|
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
|
|
get_dij_index = HIi * lambda_mrcc(s, i)
|
|
else if(lambda_type == 2) then
|
|
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
|
|
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
|
|
get_dij_index = get_dij_index * rho_mrcc(i,s)
|
|
end if
|
|
end function
|
|
|
|
|
|
double precision function get_dij(det1, det2, s, Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: s, Nint
|
|
integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
|
|
integer :: degree, f, exc(0:2, 2, 2), t
|
|
integer*2 :: h1, h2, p1, p2, s1, s2
|
|
integer, external :: searchExc
|
|
logical, external :: excEq
|
|
double precision :: phase
|
|
integer*2 :: tmp_array(4)
|
|
|
|
get_dij = 0d0
|
|
call get_excitation(det1, det2, exc, degree, phase, Nint)
|
|
if(degree == -1) return
|
|
if(degree == 0) then
|
|
stop "get_dij"
|
|
end if
|
|
|
|
call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
|
|
if(degree == 1) then
|
|
h2 = h1
|
|
p2 = p1
|
|
s2 = s1
|
|
h1 = 0
|
|
p1 = 0
|
|
s1 = 0
|
|
end if
|
|
|
|
if(h1 + (s1-1)*mo_tot_num < h2 + (s2-1)*mo_tot_num) then
|
|
tmp_array = (/s1, h1, s2, h2/)
|
|
else
|
|
tmp_array = (/s2, h2, s1, h1/)
|
|
end if
|
|
f = searchExc(hh_exists(1,1), tmp_array, hh_shortcut(0))
|
|
|
|
if(f == -1) return
|
|
|
|
if(p1 + (s1-1)*mo_tot_num < p2 + (s2-1)*mo_tot_num) then
|
|
tmp_array = (/s1, p1, s2, p2/)
|
|
else
|
|
tmp_array = (/s2, p2, s1, p1/)
|
|
end if
|
|
t = searchExc(pp_exists(1,hh_shortcut(f)), tmp_array, hh_shortcut(f+1)-hh_shortcut(f))
|
|
|
|
if(t /= -1) then
|
|
get_dij = dIj_unique(t - 1 + hh_shortcut(f), s)
|
|
end if
|
|
end function
|
|
|
|
|
|
BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_hh_exists) ]
|
|
&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_pp_exists) ]
|
|
&BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_hh_exists + 1) ]
|
|
&BEGIN_PROVIDER [ integer, hh_nex ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
!
|
|
! hh_exists :
|
|
!
|
|
! pp_exists :
|
|
!
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! hh_shortcut :
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!
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! hh_nex : Total number of excitation operators
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!
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END_DOC
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integer*2,allocatable :: num(:,:)
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integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
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integer*2 :: h1, h2, p1, p2
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double precision :: phase
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logical, external :: excEq
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allocate(num(4, N_ex_exists+1))
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hh_shortcut = 0
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hh_exists = 0
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pp_exists = 0
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num = 0
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n = 0
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do i=1, N_det_ref
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do l=1, N_det_non_ref
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call get_excitation(psi_ref(1,1,i), psi_non_ref(1,1,l), exc, degree, phase, N_int)
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if(degree == -1) cycle
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call dec_exc(exc, h1, h2, p1, p2)
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n += 1
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num(:, n) = (/h1, h2, p1, p2/)
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end do
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end do
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call sort_exc(num, n)
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hh_shortcut(0) = 1
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hh_shortcut(1) = 1
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hh_exists(:,1) = (/1_2, num(1,1), 1_2, num(2,1)/)
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pp_exists(:,1) = (/1_2, num(3,1), 1_2, num(4,1)/)
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s = 1
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do i=2,n
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if(.not. excEq(num(1,i), num(1,s))) then
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s += 1
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num(:, s) = num(:, i)
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pp_exists(:,s) = (/1_2, num(3,s), 1_2, num(4,s)/)
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if(hh_exists(2, hh_shortcut(0)) /= num(1,s) .or. &
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hh_exists(4, hh_shortcut(0)) /= num(2,s)) then
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hh_shortcut(0) += 1
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hh_shortcut(hh_shortcut(0)) = s
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hh_exists(:,hh_shortcut(0)) = (/1_2, num(1,s), 1_2, num(2,s)/)
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end if
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end if
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end do
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hh_shortcut(hh_shortcut(0)+1) = s+1
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do s=2,4,2
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do i=1,hh_shortcut(0)
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if(hh_exists(s, i) == 0) then
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hh_exists(s-1, i) = 0
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else if(hh_exists(s, i) > mo_tot_num) then
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hh_exists(s, i) -= mo_tot_num
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hh_exists(s-1, i) = 2
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end if
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end do
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do i=1,hh_shortcut(hh_shortcut(0)+1)-1
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if(pp_exists(s, i) == 0) then
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pp_exists(s-1, i) = 0
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else if(pp_exists(s, i) > mo_tot_num) then
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pp_exists(s, i) -= mo_tot_num
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|
pp_exists(s-1, i) = 2
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end if
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end do
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end do
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hh_nex = hh_shortcut(hh_shortcut(0)+1)-1
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END_PROVIDER
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|
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logical function excEq(exc1, exc2)
|
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implicit none
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integer*2, intent(in) :: exc1(4), exc2(4)
|
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integer :: i
|
|
excEq = .false.
|
|
do i=1, 4
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if(exc1(i) /= exc2(i)) return
|
|
end do
|
|
excEq = .true.
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end function
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|
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|
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integer function excCmp(exc1, exc2)
|
|
implicit none
|
|
integer*2, intent(in) :: exc1(4), exc2(4)
|
|
integer :: i
|
|
excCmp = 0
|
|
do i=1, 4
|
|
if(exc1(i) > exc2(i)) then
|
|
excCmp = 1
|
|
return
|
|
else if(exc1(i) < exc2(i)) then
|
|
excCmp = -1
|
|
return
|
|
end if
|
|
end do
|
|
end function
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|
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|
subroutine apply_hole_local(det, exc, res, ok, Nint)
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|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer*2, intent(in) :: exc(4)
|
|
integer*2 :: s1, s2, h1, h2
|
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
|
logical, intent(out) :: ok
|
|
integer :: ii, pos
|
|
|
|
ok = .false.
|
|
s1 = exc(1)
|
|
h1 = exc(2)
|
|
s2 = exc(3)
|
|
h2 = exc(4)
|
|
res = det
|
|
|
|
if(h1 /= 0) then
|
|
ii = (h1-1)/bit_kind_size + 1
|
|
pos = iand(h1-1,bit_kind_size-1) ! mod 64
|
|
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) then
|
|
return
|
|
endif
|
|
res(ii, s1) = ibclr(res(ii, s1), pos)
|
|
end if
|
|
|
|
ii = (h2-1)/bit_kind_size + 1
|
|
pos = iand(h2-1,bit_kind_size-1) ! mod 64
|
|
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) then
|
|
return
|
|
endif
|
|
res(ii, s2) = ibclr(res(ii, s2), pos)
|
|
ok = .true.
|
|
end subroutine
|
|
|
|
|
|
subroutine apply_particle_local(det, exc, res, ok, Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer*2, intent(in) :: exc(4)
|
|
integer*2 :: s1, s2, p1, p2
|
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
|
logical, intent(out) :: ok
|
|
integer :: ii, pos
|
|
|
|
ok = .false.
|
|
s1 = exc(1)
|
|
p1 = exc(2)
|
|
s2 = exc(3)
|
|
p2 = exc(4)
|
|
res = det
|
|
|
|
if(p1 /= 0) then
|
|
ii = (p1-1)/bit_kind_size + 1
|
|
pos = iand(p1-1,bit_kind_size-1)
|
|
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) then
|
|
return
|
|
endif
|
|
res(ii, s1) = ibset(res(ii, s1), pos)
|
|
end if
|
|
|
|
ii = (p2-1)/bit_kind_size + 1
|
|
pos = iand(p2-1,bit_kind_size-1)
|
|
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) then
|
|
return
|
|
endif
|
|
res(ii, s2) = ibset(res(ii, s2), pos)
|
|
|
|
|
|
ok = .true.
|
|
end subroutine
|
|
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