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cisd(SC)2 with davidson

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eginer 2022-11-08 00:18:48 +01:00
parent cfcb02745b
commit 71104f081e
2 changed files with 36 additions and 22 deletions
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4
src/dav_general_mat/dav_diag_dressed_ext_rout_nonsym_B1space.irp.f
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@ -484,11 +484,11 @@ subroutine dress_calc(v,dress,u,N_st,sze)
integer, intent(in) :: N_st,sze
double precision, intent(in) :: u(sze,N_st),dress(sze)
double precision, intent(inout) :: v(sze,N_st)
integer :: i,j,istate
integer :: i,istate
do istate = 1, N_st
do i = 1, sze
v(i,istate) += dress(i) * u(j,istate)
v(i,istate) += dress(i) * u(i,istate)
enddo
enddo
end

54
src/tc_bi_ortho/tc_cisd_sc2_utils.irp.f
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@ -3,61 +3,75 @@
&BEGIN_PROVIDER [ double precision, eigval_tc_cisd_sc2_bi_ortho, (N_states)]
implicit none
integer :: it,n_real,degree,i,istate
double precision :: e_before, e_current,thr, hmono,htwoe,hthree
double precision :: e_before, e_current,thr, hmono,htwoe,hthree,accu
double precision, allocatable :: e_corr_dets(:),h0j(:), h_sc2(:,:), dressing_dets(:)
double precision, allocatable :: leigvec_tc_bi_orth_tmp(:,:),reigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:)
allocate(leigvec_tc_bi_orth_tmp(N_det,N_det),reigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det))
allocate(e_corr_dets(N_det),h0j(N_det),h_sc2(N_det,N_det),dressing_dets(N_det))
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),eigval_tmp(N_states))
do i = 1, N_det
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
if(degree == 1 .or. degree == 2)then
call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(i))
endif
enddo
reigvec_tc_bi_orth_tmp = 0.d0
do i = 1, N_det
e_corr_dets(i) = reigvec_tc_bi_orth(i,1) * h0j(i)/reigvec_tc_bi_orth(1,1)
reigvec_tc_bi_orth_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
enddo
print*,'Starting from ',eigval_right_tc_bi_orth(1)
call htc_bi_ortho_calc_tdav(vec_tmp(1,1),reigvec_tc_bi_orth_tmp(1,1), n_states_diag, N_det)
E_before = 0.d0
accu = 0.d0
do i = 1, N_det
E_before = psi_l_coef_bi_ortho(i,1) * vec_tmp(i,1)
accu += psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(i,1)
enddo
E_before = E_before/accu
print*,'Starting from ',E_before
e_before = 0.d0
e_current = 10.d0
thr = 1.d-5
it = 0
dressing_dets = 0.d0
do while (dabs(E_before-E_current).gt.thr)
it += 1
E_before = E_current
h_sc2 = htilde_matrix_elmt_bi_ortho
call get_cisd_sc2_dressing(psi_det,e_corr_dets,N_det,dressing_dets)
do i = 1, N_det
print*,'dressing_dets(i) = ',dressing_dets(i)
h_sc2(i,i) += dressing_dets(i)
enddo
call non_hrmt_real_diag(N_det,h_sc2,&
leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,&
n_real,eigval_right_tmp)
print*,'eigval_right_tmp(1)',eigval_right_tmp(1)
double precision, allocatable :: H_jj(:),vec_tmp(:,:),eigval_tmp(:)
external htc_bi_ortho_calc_tdav
external htcdag_bi_ortho_calc_tdav
logical :: converged
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),eigval_tmp(N_states))
do i = 1, N_det
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
enddo
do while (dabs(E_before-E_current).gt.thr)
it += 1
E_before = E_current
! h_sc2 = htilde_matrix_elmt_bi_ortho
call get_cisd_sc2_dressing(psi_det,e_corr_dets,N_det,dressing_dets)
do i = 1, N_det
! print*,'dressing_dets(i) = ',dressing_dets(i)
h_sc2(i,i) += dressing_dets(i)
enddo
print*,'********************'
print*,'iteration ',it
! call non_hrmt_real_diag(N_det,h_sc2,&
! leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,&
! n_real,eigval_right_tmp)
! print*,'eigval_right_tmp(1)',eigval_right_tmp(1)
vec_tmp = 0.d0
do istate = 1, N_states
vec_tmp(:,istate) = reigvec_tc_bi_orth(:,istate)
vec_tmp(:,istate) = reigvec_tc_bi_orth_tmp(:,istate)
enddo
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
enddo
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)
print*,'outside Davidson'
print*,'eigval_tmp(1) = ',eigval_tmp(1)
do i = 1, N_det
reigvec_tc_bi_orth_tmp(i,1) = vec_tmp(i,1)
e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
enddo
E_current = eigval_right_tmp(1)
! E_current = eigval_right_tmp(1)
E_current = eigval_tmp(1)
print*,'it, E(SC)^2 = ',it,E_current
enddo
eigval_tc_cisd_sc2_bi_ortho(1:N_states) = eigval_right_tmp(1:N_states)