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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf

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AbdAmmar 2023-03-31 10:32:13 +02:00
commit 5f174ef833
2 changed files with 103 additions and 53 deletions
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79
src/tc_bi_ortho/tc_bi_ortho.irp.f
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@ -9,9 +9,13 @@ program tc_bi_ortho
my_n_pt_a_grid = 50
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call routine_diag
call save_tc_bi_ortho_wavefunction
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
print*, ' nb of states = ', N_states
print*, ' nb of det = ', N_det
call routine_diag()
call save_tc_bi_ortho_wavefunction()
end
subroutine test
@ -28,26 +32,53 @@ subroutine test
end
subroutine routine_diag
implicit none
! provide eigval_right_tc_bi_orth
! provide overlap_bi_ortho
! provide htilde_matrix_elmt_bi_ortho
integer ::i,j
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
print*,'e_tc_left_right = ',e_tc_left_right
print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
print*,'***'
print*,'e_corr_bi_orth = ',e_corr_bi_orth
print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
print*,'Left/right eigenvectors'
do i = 1,N_det
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
enddo
subroutine routine_diag()
implicit none
integer :: i, j
double precision :: dE
! provide eigval_right_tc_bi_orth
! provide overlap_bi_ortho
! provide htilde_matrix_elmt_bi_ortho
if(N_states .eq. 1) then
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
print*,'e_tc_left_right = ',e_tc_left_right
print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
print*,'***'
print*,'e_corr_bi_orth = ',e_corr_bi_orth
print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
print*,'Left/right eigenvectors'
do i = 1,N_det
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
enddo
else
print*,'eigval_right_tc_bi_orth : '
do i = 1, N_states
print*, i, eigval_right_tc_bi_orth(i)
enddo
print*,''
print*,'******************************************************'
print*,'Excitation energies (au) (eV)'
do i = 2, N_states
dE = eigval_right_tc_bi_orth(i) - eigval_right_tc_bi_orth(1)
print*, i, dE, dE/0.0367502d0
enddo
print*,''
endif
end

77
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -47,34 +47,36 @@ end
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(:)
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(:,:)
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))
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))
enddo
call dsort(coef_hf_r,iorder,N_det)
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
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)
call dsort(coef_hf_l, iorder, N_det)
igood_l = iorder(1)
print*,'igood_l, coef_hf_l = ',igood_l,coef_hf_l(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
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...'
@ -83,31 +85,48 @@ end
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
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
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)
endif
else
else
double precision, allocatable :: H_jj(:),vec_tmp(:,:)
external htc_bi_ortho_calc_tdav
external htcdag_bi_ortho_calc_tdav