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cisd(SC)2 with davidson
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@ -484,11 +484,11 @@ subroutine dress_calc(v,dress,u,N_st,sze)
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integer, intent(in) :: N_st,sze
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: u(sze,N_st),dress(sze)
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double precision, intent(in) :: u(sze,N_st),dress(sze)
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double precision, intent(inout) :: v(sze,N_st)
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double precision, intent(inout) :: v(sze,N_st)
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integer :: i,j,istate
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integer :: i,istate
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do istate = 1, N_st
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do istate = 1, N_st
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do i = 1, sze
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do i = 1, sze
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v(i,istate) += dress(i) * u(j,istate)
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v(i,istate) += dress(i) * u(i,istate)
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enddo
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enddo
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enddo
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enddo
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end
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end
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@ -3,61 +3,75 @@
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&BEGIN_PROVIDER [ double precision, eigval_tc_cisd_sc2_bi_ortho, (N_states)]
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&BEGIN_PROVIDER [ double precision, eigval_tc_cisd_sc2_bi_ortho, (N_states)]
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implicit none
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implicit none
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integer :: it,n_real,degree,i,istate
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integer :: it,n_real,degree,i,istate
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double precision :: e_before, e_current,thr, hmono,htwoe,hthree
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double precision :: e_before, e_current,thr, hmono,htwoe,hthree,accu
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double precision, allocatable :: e_corr_dets(:),h0j(:), h_sc2(:,:), dressing_dets(:)
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double precision, allocatable :: e_corr_dets(:),h0j(:), h_sc2(:,:), dressing_dets(:)
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double precision, allocatable :: leigvec_tc_bi_orth_tmp(:,:),reigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:)
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double precision, allocatable :: leigvec_tc_bi_orth_tmp(:,:),reigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:)
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allocate(leigvec_tc_bi_orth_tmp(N_det,N_det),reigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det))
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allocate(leigvec_tc_bi_orth_tmp(N_det,N_det),reigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det))
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allocate(e_corr_dets(N_det),h0j(N_det),h_sc2(N_det,N_det),dressing_dets(N_det))
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allocate(e_corr_dets(N_det),h0j(N_det),h_sc2(N_det,N_det),dressing_dets(N_det))
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allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),eigval_tmp(N_states))
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do i = 1, N_det
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do i = 1, N_det
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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if(degree == 1 .or. degree == 2)then
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if(degree == 1 .or. degree == 2)then
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call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(i))
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call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(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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reigvec_tc_bi_orth_tmp = 0.d0
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do i = 1, N_det
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do i = 1, N_det
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e_corr_dets(i) = reigvec_tc_bi_orth(i,1) * h0j(i)/reigvec_tc_bi_orth(1,1)
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reigvec_tc_bi_orth_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
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e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
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enddo
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enddo
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print*,'Starting from ',eigval_right_tc_bi_orth(1)
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call htc_bi_ortho_calc_tdav(vec_tmp(1,1),reigvec_tc_bi_orth_tmp(1,1), n_states_diag, N_det)
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E_before = 0.d0
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accu = 0.d0
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do i = 1, N_det
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E_before = psi_l_coef_bi_ortho(i,1) * vec_tmp(i,1)
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accu += psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(i,1)
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enddo
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E_before = E_before/accu
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print*,'Starting from ',E_before
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e_before = 0.d0
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e_current = 10.d0
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e_current = 10.d0
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thr = 1.d-5
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thr = 1.d-5
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it = 0
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it = 0
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dressing_dets = 0.d0
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dressing_dets = 0.d0
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do while (dabs(E_before-E_current).gt.thr)
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it += 1
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E_before = E_current
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h_sc2 = htilde_matrix_elmt_bi_ortho
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call get_cisd_sc2_dressing(psi_det,e_corr_dets,N_det,dressing_dets)
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do i = 1, N_det
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print*,'dressing_dets(i) = ',dressing_dets(i)
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h_sc2(i,i) += dressing_dets(i)
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enddo
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call non_hrmt_real_diag(N_det,h_sc2,&
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leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,&
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n_real,eigval_right_tmp)
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print*,'eigval_right_tmp(1)',eigval_right_tmp(1)
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double precision, allocatable :: H_jj(:),vec_tmp(:,:),eigval_tmp(:)
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double precision, allocatable :: H_jj(:),vec_tmp(:,:),eigval_tmp(:)
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external htc_bi_ortho_calc_tdav
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external htc_bi_ortho_calc_tdav
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external htcdag_bi_ortho_calc_tdav
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external htcdag_bi_ortho_calc_tdav
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logical :: converged
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logical :: converged
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allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),eigval_tmp(N_states))
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do i = 1, N_det
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do i = 1, N_det
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
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enddo
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enddo
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do while (dabs(E_before-E_current).gt.thr)
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it += 1
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E_before = E_current
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! h_sc2 = htilde_matrix_elmt_bi_ortho
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call get_cisd_sc2_dressing(psi_det,e_corr_dets,N_det,dressing_dets)
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do i = 1, N_det
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! print*,'dressing_dets(i) = ',dressing_dets(i)
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h_sc2(i,i) += dressing_dets(i)
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enddo
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print*,'********************'
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print*,'iteration ',it
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! call non_hrmt_real_diag(N_det,h_sc2,&
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! leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,&
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! n_real,eigval_right_tmp)
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! print*,'eigval_right_tmp(1)',eigval_right_tmp(1)
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vec_tmp = 0.d0
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vec_tmp = 0.d0
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do istate = 1, N_states
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do istate = 1, N_states
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vec_tmp(:,istate) = reigvec_tc_bi_orth(:,istate)
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vec_tmp(:,istate) = reigvec_tc_bi_orth_tmp(:,istate)
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enddo
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enddo
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do istate = N_states+1, n_states_diag
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do istate = N_states+1, n_states_diag
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vec_tmp(istate,istate) = 1.d0
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vec_tmp(istate,istate) = 1.d0
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enddo
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enddo
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call davidson_general_diag_dressed_ext_rout_nonsym_b1space(vec_tmp, H_jj, dressing_dets,eigval_tmp, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
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call davidson_general_diag_dressed_ext_rout_nonsym_b1space(vec_tmp, H_jj, dressing_dets,eigval_tmp, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
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print*,'outside Davidson'
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print*,'eigval_tmp(1) = ',eigval_tmp(1)
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print*,'eigval_tmp(1) = ',eigval_tmp(1)
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do i = 1, N_det
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do i = 1, N_det
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reigvec_tc_bi_orth_tmp(i,1) = vec_tmp(i,1)
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e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
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e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
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enddo
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enddo
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E_current = eigval_right_tmp(1)
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! E_current = eigval_right_tmp(1)
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E_current = eigval_tmp(1)
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print*,'it, E(SC)^2 = ',it,E_current
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print*,'it, E(SC)^2 = ',it,E_current
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enddo
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enddo
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eigval_tc_cisd_sc2_bi_ortho(1:N_states) = eigval_right_tmp(1:N_states)
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eigval_tc_cisd_sc2_bi_ortho(1:N_states) = eigval_right_tmp(1:N_states)
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