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https://gitlab.com/scemama/qp_plugins_scemama.git
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198 lines
5.9 KiB
FortranFixed
198 lines
5.9 KiB
FortranFixed
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program delta_FSVD_v1
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BEGIN_DOC
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! !!!
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END_DOC
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implicit none
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read_wf = .True.
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touch read_wf
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my_grid_becke = .True.
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my_n_pt_r_grid = 30
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my_n_pt_a_grid = 170
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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extra_grid_type_sgn = 1
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touch extra_grid_type_sgn
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my_extra_grid_becke = .False.
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touch my_extra_grid_becke
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print*,'Warning : the Becke grid parameters are automatically set to '
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print*,'my_n_pt_a_grid = ',my_n_pt_a_grid
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print*,'my_n_pt_r_grid = ',my_n_pt_r_grid
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if(linear_tc) then
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three_body_h_tc = .False.
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touch three_body_h_tc
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grad_squared = .False.
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touch grad_squared
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endif
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if(read_tc_ints) then
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call read_fcidump_1_tc
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endif
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call run()
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end
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subroutine run()
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implicit none
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integer :: ii, ii_i, ii_j, k, l
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integer :: na, nb, nsvd
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double precision, allocatable :: U(:,:), V(:,:), S(:)
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double precision, allocatable :: deltaDet_ex(:), deltaDet_ap(:), deltaSVD_kl(:,:)
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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! read SVD vectors
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call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
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allocate( U(na,nsvd), S(nsvd), V(nb,nsvd) )
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call ezfio_get_spindeterminants_psi_svd_alpha(U)
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call ezfio_get_spindeterminants_psi_svd_beta (V)
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call ezfio_get_spindeterminants_psi_svd_coefs(S)
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!allocate( deltaSVD_kk(nsvd) )
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!call obtenir_deltaSVD_kk(nsvd, U, V, deltaSVD_kk)
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allocate( deltaSVD_kl(nsvd,nsvd) )
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call obtenir_deltaSVD_kl(nsvd, U, V, deltaSVD_kl)
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allocate( deltaDet_ex(N_det) , deltaDet_ap(N_det) )
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do ii = 1, N_det
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ii_i = psi_bilinear_matrix_rows (ii)
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ii_j = psi_bilinear_matrix_columns(ii)
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deltaDet_ex(ii) = 0.d0
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! deltaDet_ap(ii) = 0.d0
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do k = 1, nsvd
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! deltaDet_ap(ii) = deltaDet_ap(ii) + U(ii_i,k) * V(ii_j,k) * deltaSVD_kl(k,k)
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do l = 1, nsvd
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deltaDet_ex(ii) = deltaDet_ex(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD_kl(k,l)
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enddo
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enddo
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! print *, deltaDet_ex(ii) , deltaDet_ap(ii)
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enddo
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call ezfio_set_dmc_dress_dmc_delta_h(deltaDet_ex)
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deallocate( U , S , V )
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deallocate( deltaSVD_kl )
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deallocate( deltaDet_ex , deltaDet_ap )
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end
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! _______________________________________________________________________________________________________
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!
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! [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
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! = \sum_{i,j} U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
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!
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subroutine obtenir_deltaSVD_kl(nsvd, U, V, deltaSVD_kl)
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use bitmasks
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implicit none
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integer, intent(in) :: nsvd
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double precision, intent(in) :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
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double precision, intent(out) :: deltaSVD_kl(nsvd,nsvd)
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integer :: i_state
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integer :: k, l, ii, jj, ii_i, ii_j, jj_i, jj_j
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integer(bit_kind) :: det_ii(N_int,2), det_jj(N_int,2)
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double precision :: hmono, heff, hderiv, hthree, htilde_ij, hij, delta_mat
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double precision, allocatable :: delta_det(:)
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PROVIDE scalar_mu_r_pot_physicist_mo deriv_mu_r_pot_physicist_mo
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PROVIDE three_body_3_index three_body_3_index_exch_12 three_body_3_index_exch_13 three_body_3_index_exch_23
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PROVIDE three_body_5_index three_body_5_index_exch_13 three_body_5_index_exch_32
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PROVIDE three_body_4_index three_body_4_index_exch_12 three_body_4_index_exch_12_part
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i_state = 1
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! ! !
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det_ii(:,1) = psi_det_alpha_unique(:,1)
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det_ii(:,2) = psi_det_beta_unique (:,1)
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det_jj(:,1) = psi_det_alpha_unique(:,1)
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det_jj(:,2) = psi_det_beta_unique (:,1)
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call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
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call i_H_j(det_ii, det_jj, N_int, hij)
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! ! !
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print *, ' --- start delta SVD calcul ---'
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! -------------------------------------------------------------------------
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! < dup_i ddn_j | H_tilde - H | psi >
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allocate( delta_det(N_det) )
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delta_det(:) = 0.d0
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!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
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!$OMP SHARED(N_det, i_state, N_int, psi_bilinear_matrix_rows &
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!$OMP , psi_bilinear_matrix_columns, psi_bilinear_matrix_values &
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!$OMP , psi_det_alpha_unique, psi_det_beta_unique, delta_det) &
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!$OMP PRIVATE(ii, ii_i, ii_j, jj, jj_i, jj_j, det_ii, det_jj &
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!$OMP , hmono, heff, hderiv, hthree, htilde_ij, hij)
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do ii = 1, N_det
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ii_i = psi_bilinear_matrix_rows (ii)
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ii_j = psi_bilinear_matrix_columns(ii)
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det_ii(:,1) = psi_det_alpha_unique(:,ii_i)
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det_ii(:,2) = psi_det_beta_unique (:,ii_j)
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do jj = 1, N_det
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jj_i = psi_bilinear_matrix_rows (jj)
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jj_j = psi_bilinear_matrix_columns(jj)
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det_jj(:,1) = psi_det_alpha_unique(:,jj_i)
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det_jj(:,2) = psi_det_beta_unique (:,jj_j)
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call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
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call i_H_j(det_ii, det_jj, N_int, hij)
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delta_det(ii) = delta_det(ii) + (htilde_ij-hij) * psi_bilinear_matrix_values(jj,i_state)
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enddo
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enddo
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!$OMP END PARALLEL DO
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! -------------------------------------------------------------------------
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!call dset_order(delta_det, psi_bilinear_matrix_order, N_det)
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deltaSVD_kl(:,:) = 0.d0
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!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
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!$OMP SHARED(nsvd, N_det, U, V, delta_det, deltaSVD_kl &
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!$OMP , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
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!$OMP PRIVATE(k, l, ii, ii_i, ii_j)
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do l = 1, nsvd
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do k = 1, nsvd
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do ii = 1, N_det
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ii_i = psi_bilinear_matrix_rows (ii)
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ii_j = psi_bilinear_matrix_columns(ii)
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deltaSVD_kl(k,l) = deltaSVD_kl(k,l) + U(ii_i,k) * V(ii_j,l) * delta_det(ii)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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deallocate( delta_det )
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print *, ' --- end delta SVD calcul ---'
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return
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end subroutine obtenir_deltaSVD_kl
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! _______________________________________________________________________________________________________
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! _______________________________________________________________________________________________________
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