mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-17 18:15:17 +02:00
146 lines
5.4 KiB
Fortran
146 lines
5.4 KiB
Fortran
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(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
|
|
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
|
|
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)
|
|
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
|
|
external htcdag_bi_ortho_calc_tdav
|
|
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)
|
|
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
|