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qp2/src/tc_bi_ortho/tc_h_eigvectors.irp.f

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8.3 KiB
Fortran
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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
subroutine diagonalize_CI_tc
implicit none
BEGIN_DOC
! Replace the coefficients of the |CI| states by the coefficients of the
! eigenstates of the |CI| matrix.
END_DOC
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
enddo
enddo
! psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
! psi_s2(1:N_states) = CI_s2(1:N_states)
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
end
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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
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integer :: i, idx_dress, j, istate, k
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logical :: converged, dagger
integer :: n_real_tc_bi_orth_eigval_right,igood_r,igood_l
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integer, allocatable :: iorder(:)
double precision, allocatable :: reigvec_tc_bi_orth_tmp(:,:), leigvec_tc_bi_orth_tmp(:,:), eigval_right_tmp(:)
double precision, allocatable :: coef_hf_r(:),coef_hf_l(:), Stmp(:,:)
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PROVIDE N_det N_int
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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)
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))
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enddo
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call dsort(coef_hf_r, iorder, N_det)
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igood_r = iorder(1)
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print*, 'igood_r, coef_hf_r = ', igood_r, coef_hf_r(1)
do i = 1, N_det
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iorder(i) = i
coef_hf_l(i) = -dabs(leigvec_tc_bi_orth_tmp(index_HF_psi_det,i))
enddo
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call dsort(coef_hf_l, iorder, N_det)
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igood_l = iorder(1)
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print*, 'igood_l, coef_hf_l = ', igood_l, coef_hf_l(1)
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if(igood_r .ne. igood_l .and. igood_r .ne. 1)then
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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
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if(state_following_tc) then
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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)
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
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else
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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
! check bi-orthogonality
allocate(Stmp(N_states,N_states))
call dgemm( 'T', 'N', N_states, N_states, N_det, 1.d0 &
, leigvec_tc_bi_orth(1,1), size(leigvec_tc_bi_orth, 1), reigvec_tc_bi_orth(1,1), size(reigvec_tc_bi_orth, 1) &
, 0.d0, Stmp, size(Stmp, 1) )
print *, ' overlap matrix between states:'
do i = 1, N_states
write(*,'(1000(F16.10,X))') Stmp(i,:)
enddo
deallocate(Stmp)
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endif
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else
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double precision, allocatable :: H_jj(:),vec_tmp(:,:)
external htc_bi_ortho_calc_tdav
external htcdag_bi_ortho_calc_tdav
external H_tc_u_0_opt
external H_tc_dagger_u_0_opt
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)
call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt)
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)
call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_u_0_opt)
do istate = 1, N_states
reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo
deallocate(H_jj)
endif
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call bi_normalize(leigvec_tc_bi_orth,reigvec_tc_bi_orth,size(reigvec_tc_bi_orth,1),N_det,N_states)
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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)
do i = 1, N_states
norm_ground_left_right_bi_orth = 0.d0
do j = 1, N_det
norm_ground_left_right_bi_orth += leigvec_tc_bi_orth(j,i) * reigvec_tc_bi_orth(j,i)
enddo
print*,'norm l/r = ',norm_ground_left_right_bi_orth
enddo
! ---
double precision, allocatable :: buffer(:,:)
allocate(buffer(N_det,N_states))
do k = 1, N_states
do i = 1, N_det
buffer(i,k) = leigvec_tc_bi_orth(i,k)
enddo
enddo
call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer)
do k = 1, N_states
do i = 1, N_det
buffer(i,k) = reigvec_tc_bi_orth(i,k)
enddo
enddo
call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
deallocate(buffer)
! ---
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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