mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-14 00:25:17 +02:00
180 lines
6.4 KiB
Fortran
180 lines
6.4 KiB
Fortran
use bitmasks
|
|
|
|
BEGIN_PROVIDER [ integer, index_HF_psi_det]
|
|
implicit none
|
|
integer :: i,degree
|
|
do i = 1, N_det
|
|
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
|
if(degree == 0)then
|
|
index_HF_psi_det = i
|
|
exit
|
|
endif
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, eigval_right_tc_bi_orth, (N_states)]
|
|
&BEGIN_PROVIDER [double precision, eigval_left_tc_bi_orth, (N_states)]
|
|
&BEGIN_PROVIDER [double precision, reigvec_tc_bi_orth, (N_det,N_states)]
|
|
&BEGIN_PROVIDER [double precision, leigvec_tc_bi_orth, (N_det,N_states)]
|
|
&BEGIN_PROVIDER [double precision, norm_ground_left_right_bi_orth ]
|
|
|
|
BEGIN_DOC
|
|
! eigenvalues, right and left eigenvectors of the transcorrelated Hamiltonian on the BI-ORTHO basis
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, idx_dress, j, istate
|
|
logical :: converged, dagger
|
|
integer :: n_real_tc_bi_orth_eigval_right,igood_r,igood_l
|
|
double precision, allocatable :: reigvec_tc_bi_orth_tmp(:,:),leigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:)
|
|
|
|
PROVIDE N_det N_int
|
|
|
|
if(n_det.le.N_det_max_full)then
|
|
allocate(reigvec_tc_bi_orth_tmp(N_det,N_det),leigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det))
|
|
call non_hrmt_real_diag(N_det,htilde_matrix_elmt_bi_ortho,&
|
|
leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,&
|
|
n_real_tc_bi_orth_eigval_right,eigval_right_tmp)
|
|
double precision, allocatable :: coef_hf_r(:),coef_hf_l(:)
|
|
integer, allocatable :: iorder(:)
|
|
allocate(coef_hf_r(N_det),coef_hf_l(N_det),iorder(N_det))
|
|
do i = 1,N_det
|
|
iorder(i) = i
|
|
coef_hf_r(i) = -dabs(reigvec_tc_bi_orth_tmp(index_HF_psi_det,i))
|
|
enddo
|
|
call dsort(coef_hf_r,iorder,N_det)
|
|
igood_r = iorder(1)
|
|
print*,'igood_r, coef_hf_r = ',igood_r,coef_hf_r(1)
|
|
do i = 1,N_det
|
|
iorder(i) = i
|
|
coef_hf_l(i) = -dabs(leigvec_tc_bi_orth_tmp(index_HF_psi_det,i))
|
|
enddo
|
|
call dsort(coef_hf_l,iorder,N_det)
|
|
igood_l = iorder(1)
|
|
print*,'igood_l, coef_hf_l = ',igood_l,coef_hf_l(1)
|
|
|
|
if(igood_r.ne.igood_l.and.igood_r.ne.1)then
|
|
print *,''
|
|
print *,'Warning, the left and right eigenvectors are "not the same" '
|
|
print *,'Warning, the ground state is not dominated by HF...'
|
|
print *,'State with largest RIGHT coefficient of HF ',igood_r
|
|
print *,'coef of HF in RIGHT eigenvector = ',reigvec_tc_bi_orth_tmp(index_HF_psi_det,igood_r)
|
|
print *,'State with largest LEFT coefficient of HF ',igood_l
|
|
print *,'coef of HF in LEFT eigenvector = ',leigvec_tc_bi_orth_tmp(index_HF_psi_det,igood_l)
|
|
endif
|
|
if(state_following_tc)then
|
|
print *,'Following the states with the largest coef on HF'
|
|
print *,'igood_r,igood_l',igood_r,igood_l
|
|
i= igood_r
|
|
eigval_right_tc_bi_orth(1) = eigval_right_tmp(i)
|
|
do j = 1, N_det
|
|
reigvec_tc_bi_orth(j,1) = reigvec_tc_bi_orth_tmp(j,i)
|
|
! print*,reigvec_tc_bi_orth(j,1)
|
|
enddo
|
|
i= igood_l
|
|
eigval_left_tc_bi_orth(1) = eigval_right_tmp(i)
|
|
do j = 1, N_det
|
|
leigvec_tc_bi_orth(j,1) = leigvec_tc_bi_orth_tmp(j,i)
|
|
enddo
|
|
else
|
|
do i = 1, N_states
|
|
eigval_right_tc_bi_orth(i) = eigval_right_tmp(i)
|
|
eigval_left_tc_bi_orth(i) = eigval_right_tmp(i)
|
|
do j = 1, N_det
|
|
reigvec_tc_bi_orth(j,i) = reigvec_tc_bi_orth_tmp(j,i)
|
|
leigvec_tc_bi_orth(j,i) = leigvec_tc_bi_orth_tmp(j,i)
|
|
enddo
|
|
enddo
|
|
endif
|
|
else
|
|
double precision, allocatable :: H_jj(:),vec_tmp(:,:)
|
|
external htc_bi_ortho_calc_tdav
|
|
external htcdag_bi_ortho_calc_tdav
|
|
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
|
|
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
|
|
!!!! Preparing the left-eigenvector
|
|
print*,'Computing the left-eigenvector '
|
|
vec_tmp = 0.d0
|
|
do istate = 1, N_states
|
|
vec_tmp(1:N_det,istate) = psi_l_coef_bi_ortho(1:N_det,istate)
|
|
enddo
|
|
do istate = N_states+1, n_states_diag
|
|
vec_tmp(istate,istate) = 1.d0
|
|
enddo
|
|
call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav)
|
|
do istate = 1, N_states
|
|
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
|
|
enddo
|
|
|
|
print*,'Computing the right-eigenvector '
|
|
!!!! Preparing the right-eigenvector
|
|
vec_tmp = 0.d0
|
|
do istate = 1, N_states
|
|
vec_tmp(1:N_det,istate) = psi_r_coef_bi_ortho(1:N_det,istate)
|
|
enddo
|
|
do istate = N_states+1, n_states_diag
|
|
vec_tmp(istate,istate) = 1.d0
|
|
enddo
|
|
call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
|
|
do istate = 1, N_states
|
|
reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
|
|
enddo
|
|
|
|
deallocate(H_jj)
|
|
endif
|
|
call bi_normalize(leigvec_tc_bi_orth,reigvec_tc_bi_orth,size(reigvec_tc_bi_orth,1),N_det,N_states)
|
|
print*,'leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) = ',leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1)
|
|
norm_ground_left_right_bi_orth = 0.d0
|
|
do j = 1, N_det
|
|
norm_ground_left_right_bi_orth += leigvec_tc_bi_orth(j,1) * reigvec_tc_bi_orth(j,1)
|
|
enddo
|
|
print*,'norm l/r = ',norm_ground_left_right_bi_orth
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
subroutine bi_normalize(u_l,u_r,n,ld,nstates)
|
|
!!!! Normalization of the scalar product of the left/right eigenvectors
|
|
double precision, intent(inout) :: u_l(ld,nstates), u_r(ld,nstates)
|
|
integer, intent(in) :: n,ld,nstates
|
|
integer :: i
|
|
double precision :: accu, tmp
|
|
do i = 1, nstates
|
|
!!!! Normalization of right eigenvectors |Phi>
|
|
accu = 0.d0
|
|
do j = 1, n
|
|
accu += u_r(j,i) * u_r(j,i)
|
|
enddo
|
|
accu = 1.d0/dsqrt(accu)
|
|
print*,'accu_r = ',accu
|
|
do j = 1, n
|
|
u_r(j,i) *= accu
|
|
enddo
|
|
tmp = u_r(1,i) / dabs(u_r(1,i))
|
|
do j = 1, n
|
|
u_r(j,i) *= tmp
|
|
enddo
|
|
!!!! Adaptation of the norm of the left eigenvector such that <chi|Phi> = 1
|
|
accu = 0.d0
|
|
do j = 1, n
|
|
accu += u_l(j,i) * u_r(j,i)
|
|
! print*,j, u_l(j,i) , u_r(j,i)
|
|
enddo
|
|
if(accu.gt.0.d0)then
|
|
accu = 1.d0/dsqrt(accu)
|
|
else
|
|
accu = 1.d0/dsqrt(-accu)
|
|
endif
|
|
tmp = (u_l(1,i) * u_r(1,i) )/dabs(u_l(1,i) * u_r(1,i))
|
|
do j = 1, n
|
|
u_l(j,i) *= accu * tmp
|
|
u_r(j,i) *= accu
|
|
enddo
|
|
enddo
|
|
end
|