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qp2/plugins/local/tc_bi_ortho/tc_cisd_sc2_utils.irp.f

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5.5 KiB
Fortran
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2023-02-07 17:07:49 +01:00
BEGIN_PROVIDER [ double precision, reigvec_tc_cisd_sc2_bi_ortho, (N_det,N_states)]
&BEGIN_PROVIDER [ double precision, leigvec_tc_cisd_sc2_bi_ortho, (N_det,N_states)]
&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,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))
dressing_dets = 0.d0
do i = 1, N_det
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
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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_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(i))
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endif
enddo
reigvec_tc_bi_orth_tmp = 0.d0
do i = 1, N_det
reigvec_tc_bi_orth_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
enddo
vec_tmp = 0.d0
do istate = 1, N_states
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
print*,'Diagonalizing the TC CISD '
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_slow)
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do i = 1, N_det
e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
enddo
E_before = eigval_tmp(1)
print*,'Starting from ',E_before
e_current = 10.d0
thr = 1.d-5
it = 0
dressing_dets = 0.d0
double precision, allocatable :: H_jj(:),vec_tmp(:,:),eigval_tmp(:)
external htc_bi_ortho_calc_tdav_slow
external htcdag_bi_ortho_calc_tdav_slow
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logical :: converged
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_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_slow)
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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_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)
reigvec_tc_cisd_sc2_bi_ortho(1:N_det,1:N_states) = reigvec_tc_bi_orth_tmp(1:N_det,1:N_states)
leigvec_tc_cisd_sc2_bi_ortho(1:N_det,1:N_states) = leigvec_tc_bi_orth_tmp(1:N_det,1:N_states)
END_PROVIDER
subroutine get_cisd_sc2_dressing(dets,e_corr_dets,ndet,dressing_dets)
implicit none
use bitmasks
integer, intent(in) :: ndet
integer(bit_kind), intent(in) :: dets(N_int,2,ndet)
double precision, intent(in) :: e_corr_dets(ndet)
double precision, intent(out) :: dressing_dets(ndet)
integer, allocatable :: degree(:),hole(:,:),part(:,:),spin(:,:)
integer(bit_kind), allocatable :: hole_part(:,:,:)
integer :: i,j,k, exc(0:2,2,2),h1,p1,h2,p2,s1,s2
integer(bit_kind) :: xorvec(2,N_int)
double precision :: phase
dressing_dets = 0.d0
allocate(degree(ndet),hole(2,ndet),part(2,ndet), spin(2,ndet),hole_part(N_int,2,ndet))
do i = 2, ndet
call get_excitation_degree(HF_bitmask,dets(1,1,i),degree(i),N_int)
do j = 1, N_int
hole_part(j,1,i) = xor( HF_bitmask(j,1), dets(j,1,i))
hole_part(j,2,i) = xor( HF_bitmask(j,2), dets(j,2,i))
enddo
if(degree(i) == 1)then
call get_single_excitation(HF_bitmask,psi_det(1,1,i),exc,phase,N_int)
else if(degree(i) == 2)then
call get_double_excitation(HF_bitmask,psi_det(1,1,i),exc,phase,N_int)
endif
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
hole(1,i) = h1
hole(2,i) = h2
part(1,i) = p1
part(2,i) = p2
spin(1,i) = s1
spin(2,i) = s2
enddo
integer :: same
if(elec_alpha_num+elec_beta_num<3)return
do i = 2, ndet
do j = i+1, ndet
same = 0
if(degree(i) == degree(j) .and. degree(i)==1)cycle
do k = 1, N_int
xorvec(k,1) = iand(hole_part(k,1,i),hole_part(k,1,j))
xorvec(k,2) = iand(hole_part(k,2,i),hole_part(k,2,j))
same += popcnt(xorvec(k,1)) + popcnt(xorvec(k,2))
enddo
! print*,'i,j',i,j
! call debug_det(dets(1,1,i),N_int)
! call debug_det(hole_part(1,1,i),N_int)
! call debug_det(dets(1,1,j),N_int)
! call debug_det(hole_part(1,1,j),N_int)
! print*,'same = ',same
if(same.eq.0)then
dressing_dets(i) += e_corr_dets(j)
dressing_dets(j) += e_corr_dets(i)
endif
enddo
enddo
end