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https://github.com/QuantumPackage/qp2.git
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few modif for excisted states
This commit is contained in:
Abdallah Ammar
parent
6370d7fce5
commit
db7384c18e
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@ -9,9 +9,13 @@ program tc_bi_ortho
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my_n_pt_a_grid = 50
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read_wf = .True.
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touch read_wf
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call routine_diag
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call save_tc_bi_ortho_wavefunction
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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print*, ' nb of states = ', N_states
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print*, ' nb of det = ', N_det
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call routine_diag()
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call save_tc_bi_ortho_wavefunction()
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end
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subroutine test
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@ -28,26 +32,53 @@ subroutine test
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end
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subroutine routine_diag
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implicit none
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! provide eigval_right_tc_bi_orth
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! provide overlap_bi_ortho
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! provide htilde_matrix_elmt_bi_ortho
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integer ::i,j
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print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
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print*,'e_tc_left_right = ',e_tc_left_right
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print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
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print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
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print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
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print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
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print*,'***'
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print*,'e_corr_bi_orth = ',e_corr_bi_orth
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print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
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print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
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print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
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print*,'Left/right eigenvectors'
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do i = 1,N_det
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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)
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enddo
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subroutine routine_diag()
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implicit none
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integer :: i, j
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double precision :: dE
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! provide eigval_right_tc_bi_orth
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! provide overlap_bi_ortho
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! provide htilde_matrix_elmt_bi_ortho
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if(N_states .eq. 1) then
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print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
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print*,'e_tc_left_right = ',e_tc_left_right
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print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
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print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
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print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
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print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
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print*,'***'
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print*,'e_corr_bi_orth = ',e_corr_bi_orth
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print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
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print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
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print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
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print*,'Left/right eigenvectors'
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do i = 1,N_det
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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)
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enddo
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else
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print*,'eigval_right_tc_bi_orth : '
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do i = 1, N_states
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print*, i, eigval_right_tc_bi_orth(i)
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enddo
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print*,''
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print*,'******************************************************'
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print*,'Excitation energies (au) (eV)'
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do i = 2, N_states
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dE = eigval_right_tc_bi_orth(i) - eigval_right_tc_bi_orth(1)
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print*, i, dE, dE/0.0367502d0
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enddo
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print*,''
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endif
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end
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@ -47,34 +47,36 @@ end
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integer :: i, idx_dress, j, istate
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logical :: converged, dagger
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integer :: n_real_tc_bi_orth_eigval_right,igood_r,igood_l
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double precision, allocatable :: reigvec_tc_bi_orth_tmp(:,:),leigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:)
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integer, allocatable :: iorder(:)
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double precision, allocatable :: reigvec_tc_bi_orth_tmp(:,:), leigvec_tc_bi_orth_tmp(:,:), eigval_right_tmp(:)
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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
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allocate(reigvec_tc_bi_orth_tmp(N_det,N_det),leigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det))
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call non_hrmt_real_diag(N_det,htilde_matrix_elmt_bi_ortho,&
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leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,&
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n_real_tc_bi_orth_eigval_right,eigval_right_tmp)
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double precision, allocatable :: coef_hf_r(:),coef_hf_l(:)
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integer, allocatable :: iorder(:)
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allocate(coef_hf_r(N_det),coef_hf_l(N_det),iorder(N_det))
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do i = 1,N_det
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iorder(i) = i
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coef_hf_r(i) = -dabs(reigvec_tc_bi_orth_tmp(index_HF_psi_det,i))
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if(n_det .le. N_det_max_full) then
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allocate(reigvec_tc_bi_orth_tmp(N_det,N_det), leigvec_tc_bi_orth_tmp(N_det,N_det), eigval_right_tmp(N_det))
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call non_hrmt_real_diag( N_det, htilde_matrix_elmt_bi_ortho &
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, leigvec_tc_bi_orth_tmp, reigvec_tc_bi_orth_tmp, n_real_tc_bi_orth_eigval_right, eigval_right_tmp)
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allocate(coef_hf_r(N_det), coef_hf_l(N_det), iorder(N_det))
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do i = 1, N_det
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iorder(i) = i
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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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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)
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do i = 1,N_det
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print*, 'igood_r, coef_hf_r = ', igood_r, coef_hf_r(1)
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do i = 1, N_det
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iorder(i) = i
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coef_hf_l(i) = -dabs(leigvec_tc_bi_orth_tmp(index_HF_psi_det,i))
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enddo
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call dsort(coef_hf_l,iorder,N_det)
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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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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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if(igood_r .ne. igood_l .and. igood_r .ne. 1)then
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print *,''
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print *,'Warning, the left and right eigenvectors are "not the same" '
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print *,'Warning, the ground state is not dominated by HF...'
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@ -83,31 +85,48 @@ end
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print *,'State with largest LEFT coefficient of HF ',igood_l
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print *,'coef of HF in LEFT eigenvector = ',leigvec_tc_bi_orth_tmp(index_HF_psi_det,igood_l)
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endif
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if(state_following_tc)then
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if(state_following_tc) then
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print *,'Following the states with the largest coef on HF'
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print *,'igood_r,igood_l',igood_r,igood_l
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i= igood_r
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eigval_right_tc_bi_orth(1) = eigval_right_tmp(i)
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do j = 1, N_det
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reigvec_tc_bi_orth(j,1) = reigvec_tc_bi_orth_tmp(j,i)
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! print*,reigvec_tc_bi_orth(j,1)
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enddo
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i= igood_l
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eigval_left_tc_bi_orth(1) = eigval_right_tmp(i)
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do j = 1, N_det
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leigvec_tc_bi_orth(j,1) = leigvec_tc_bi_orth_tmp(j,i)
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enddo
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else
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do i = 1, N_states
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eigval_right_tc_bi_orth(i) = eigval_right_tmp(i)
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eigval_left_tc_bi_orth(i) = eigval_right_tmp(i)
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do j = 1, N_det
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reigvec_tc_bi_orth(j,i) = reigvec_tc_bi_orth_tmp(j,i)
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leigvec_tc_bi_orth(j,i) = leigvec_tc_bi_orth_tmp(j,i)
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enddo
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enddo
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do i = 1, N_states
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eigval_right_tc_bi_orth(i) = eigval_right_tmp(i)
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eigval_left_tc_bi_orth(i) = eigval_right_tmp(i)
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do j = 1, N_det
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reigvec_tc_bi_orth(j,i) = reigvec_tc_bi_orth_tmp(j,i)
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leigvec_tc_bi_orth(j,i) = leigvec_tc_bi_orth_tmp(j,i)
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enddo
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enddo
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! check bi-orthogonality
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allocate(Stmp(N_states,N_states))
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call dgemm( 'T', 'N', N_states, N_states, N_det, 1.d0 &
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, leigvec_tc_bi_orth(1,1), size(leigvec_tc_bi_orth, 1), reigvec_tc_bi_orth(1,1), size(reigvec_tc_bi_orth, 1) &
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, 0.d0, Stmp, size(Stmp, 1) )
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print *, ' overlap matrix between states:'
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do i = 1, N_states
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write(*,'(1000(F16.10,X))') Stmp(i,:)
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enddo
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deallocate(Stmp)
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endif
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else
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else
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double precision, allocatable :: H_jj(:),vec_tmp(:,:)
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external htc_bi_ortho_calc_tdav
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external htcdag_bi_ortho_calc_tdav
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