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save l/r coef after diag
This commit is contained in:
Abdallah Ammar
parent
31178523fc
commit
b1df3d6d03
@ -192,44 +192,39 @@ subroutine save_tc_wavefunction_general(ndet, nstates, psidet, sze, dim_psicoef,
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endif
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end
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subroutine save_tc_bi_ortho_wavefunction
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implicit none
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if(save_sorted_tc_wf)then
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call save_tc_wavefunction_general( N_det, N_states, psi_det_sorted_tc, N_det &
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, size(psi_l_coef_sorted_bi_ortho, 1), psi_l_coef_sorted_bi_ortho &
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, psi_r_coef_sorted_bi_ortho )
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!call save_tc_wavefunction_general( N_det, N_states, psi_det_sorted_tc, size(psi_det_sorted_tc, 3) &
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! , size(psi_l_coef_sorted_bi_ortho, 1), psi_l_coef_sorted_bi_ortho &
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! , psi_r_coef_sorted_bi_ortho )
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else
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call save_tc_wavefunction_general( N_det, N_states, psi_det, size(psi_det, 3) &
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, size(psi_l_coef_bi_ortho, 1), psi_l_coef_bi_ortho &
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, psi_r_coef_bi_ortho )
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endif
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call routine_save_right_bi_ortho
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subroutine save_tc_bi_ortho_wavefunction()
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implicit none
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if(save_sorted_tc_wf)then
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call save_tc_wavefunction_general( N_det, N_states, psi_det_sorted_tc, size(psi_det_sorted_tc, 3) &
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, size(psi_l_coef_sorted_bi_ortho, 1), psi_l_coef_sorted_bi_ortho, psi_r_coef_sorted_bi_ortho)
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else
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call save_tc_wavefunction_general( N_det, N_states, psi_det, size(psi_det, 3) &
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, size(psi_l_coef_bi_ortho, 1), psi_l_coef_bi_ortho, psi_r_coef_bi_ortho )
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endif
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call routine_save_right_bi_ortho()
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end
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subroutine routine_save_right_bi_ortho
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implicit none
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double precision, allocatable :: coef_tmp(:,:)
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integer :: i
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allocate(coef_tmp(N_det, N_states))
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do i = 1, N_det
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coef_tmp(i,1:N_states) = psi_r_coef_sorted_bi_ortho(i,1:N_states)
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enddo
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call save_wavefunction_general_unormalized(N_det,N_states,psi_det_sorted_tc,size(coef_tmp,1),coef_tmp(1,1))
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implicit none
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double precision, allocatable :: coef_tmp(:,:)
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integer :: i
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allocate(coef_tmp(N_det, N_states))
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do i = 1, N_det
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coef_tmp(i,1:N_states) = psi_r_coef_sorted_bi_ortho(i,1:N_states)
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enddo
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call save_wavefunction_general_unormalized(N_det, N_states, psi_det_sorted_tc, size(coef_tmp, 1), coef_tmp(1,1))
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end
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subroutine routine_save_left_right_bi_ortho
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implicit none
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double precision, allocatable :: coef_tmp(:,:)
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integer :: i,n_states_tmp
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n_states_tmp = 2
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allocate(coef_tmp(N_det, n_states_tmp))
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do i = 1, N_det
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coef_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
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coef_tmp(i,2) = psi_l_coef_bi_ortho(i,1)
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enddo
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call save_wavefunction_general_unormalized(N_det,n_states_tmp,psi_det,size(coef_tmp,1),coef_tmp(1,1))
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implicit none
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double precision, allocatable :: coef_tmp(:,:)
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integer :: i,n_states_tmp
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n_states_tmp = 2
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allocate(coef_tmp(N_det, n_states_tmp))
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do i = 1, N_det
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coef_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
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coef_tmp(i,2) = psi_l_coef_bi_ortho(i,1)
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enddo
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call save_wavefunction_general_unormalized(N_det, n_states_tmp, psi_det, size(coef_tmp, 1), coef_tmp(1,1))
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end
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@ -39,7 +39,7 @@ end
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subroutine routine_diag()
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implicit none
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integer :: i, j
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integer :: i, j, k
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double precision :: dE
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! provide eigval_right_tc_bi_orth
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@ -82,6 +82,26 @@ subroutine routine_diag()
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endif
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double precision, allocatable :: buffer(:,:)
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allocate(buffer(N_det,N_states))
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do k = 1, N_states
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do i = 1, N_det
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psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)
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buffer(i,k) = leigvec_tc_bi_orth(i,k)
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enddo
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enddo
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TOUCH psi_l_coef_bi_ortho
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call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer)
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do k = 1, N_states
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do i = 1, N_det
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psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k)
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buffer(i,k) = reigvec_tc_bi_orth(i,k)
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enddo
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enddo
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TOUCH psi_r_coef_bi_ortho
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call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
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deallocate(buffer)
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end
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@ -58,111 +58,117 @@ end
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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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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),expect_e(N_det))
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allocate (H_prime(N_det,N_det),s2_values_tmp(N_det))
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H_prime(1:N_det,1:N_det) = htilde_matrix_elmt_bi_ortho(1:N_det,1:N_det)
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if(s2_eig)then
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H_prime(1:N_det,1:N_det) += alpha * S2_matrix_all_dets(1:N_det,1:N_det)
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do j=1,N_det
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H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
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enddo
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if(s2_eig) then
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H_prime(1:N_det,1:N_det) += alpha * S2_matrix_all_dets(1:N_det,1:N_det)
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do j=1,N_det
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H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
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enddo
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endif
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call non_hrmt_real_diag(N_det,H_prime,&
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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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call non_hrmt_real_diag(N_det, H_prime, leigvec_tc_bi_orth_tmp, reigvec_tc_bi_orth_tmp, n_real_tc_bi_orth_eigval_right, eigval_right_tmp)
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! do i = 1, N_det
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! call get_H_tc_s2_l0_r0(leigvec_tc_bi_orth_tmp(1,i),reigvec_tc_bi_orth_tmp(1,i),1,N_det,expect_e(i), s2_values_tmp(i))
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! enddo
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call get_H_tc_s2_l0_r0(leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,N_det,N_det,expect_e, s2_values_tmp)
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allocate(index_good_state_array(N_det),good_state_array(N_det))
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i_state = 0
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good_state_array = .False.
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if(s2_eig)then
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if (only_expected_s2) then
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do j=1,N_det
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if(s2_eig) then
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if(only_expected_s2) then
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do j = 1, N_det
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! Select at least n_states states with S^2 values closed to "expected_s2"
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! print*,'s2_values_tmp(j) = ',s2_values_tmp(j),eigval_right_tmp(j),expect_e(j)
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if(dabs(s2_values_tmp(j)-expected_s2).le.0.5d0)then
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i_state +=1
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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endif
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if(i_state.eq.N_states) then
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exit
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endif
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enddo
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else
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do j=1,N_det
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index_good_state_array(j) = j
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good_state_array(j) = .True.
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enddo
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endif
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if(i_state .ne.0)then
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! Fill the first "i_state" states that have a correct S^2 value
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do j = 1, i_state
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do i=1,N_det
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reigvec_tc_bi_orth(i,j) = reigvec_tc_bi_orth_tmp(i,index_good_state_array(j))
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leigvec_tc_bi_orth(i,j) = leigvec_tc_bi_orth_tmp(i,index_good_state_array(j))
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enddo
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eigval_right_tc_bi_orth(j) = expect_e(index_good_state_array(j))
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eigval_left_tc_bi_orth(j) = expect_e(index_good_state_array(j))
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s2_eigvec_tc_bi_orth(j) = s2_values_tmp(index_good_state_array(j))
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enddo
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i_other_state = 0
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do j = 1, N_det
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if(good_state_array(j))cycle
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i_other_state +=1
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if(i_state+i_other_state.gt.n_states)then
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exit
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endif
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do i=1,N_det
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reigvec_tc_bi_orth(i,i_state+i_other_state) = reigvec_tc_bi_orth_tmp(i,j)
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leigvec_tc_bi_orth(i,i_state+i_other_state) = leigvec_tc_bi_orth_tmp(i,j)
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enddo
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eigval_right_tc_bi_orth(i_state+i_other_state) = eigval_right_tmp(j)
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eigval_left_tc_bi_orth (i_state+i_other_state) = eigval_right_tmp(j)
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s2_eigvec_tc_bi_orth(i_state+i_other_state) = s2_values_tmp(i_state+i_other_state)
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enddo
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else ! istate == 0
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print*,''
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print*,'!!!!!!!! WARNING !!!!!!!!!'
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print*,' Within the ',N_det,'determinants selected'
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print*,' and the ',N_states_diag,'states requested'
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print*,' We did not find only states with S^2 values close to ',expected_s2
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print*,' We will then set the first N_states eigenvectors of the H matrix'
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print*,' as the CI_eigenvectors'
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print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
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print*,''
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do j=1,min(N_states_diag,N_det)
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do i=1,N_det
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leigvec_tc_bi_orth(i,j) = leigvec_tc_bi_orth_tmp(i,j)
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reigvec_tc_bi_orth(i,j) = reigvec_tc_bi_orth_tmp(i,j)
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enddo
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eigval_right_tc_bi_orth(j) = eigval_right_tmp(j)
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eigval_left_tc_bi_orth (j) = eigval_right_tmp(j)
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s2_eigvec_tc_bi_orth(j) = s2_values_tmp(j)
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enddo
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endif ! istate .ne. 0
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if(dabs(s2_values_tmp(j) - expected_s2).le.0.5d0)then
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i_state +=1
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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endif
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if(i_state.eq.N_states) then
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exit
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endif
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enddo
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else
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do j = 1, N_det
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index_good_state_array(j) = j
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good_state_array(j) = .True.
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enddo
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endif
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if(i_state .ne. 0) then
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! Fill the first "i_state" states that have a correct S^2 value
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do j = 1, i_state
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do i = 1, N_det
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reigvec_tc_bi_orth(i,j) = reigvec_tc_bi_orth_tmp(i,index_good_state_array(j))
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leigvec_tc_bi_orth(i,j) = leigvec_tc_bi_orth_tmp(i,index_good_state_array(j))
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enddo
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eigval_right_tc_bi_orth(j) = expect_e(index_good_state_array(j))
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eigval_left_tc_bi_orth(j) = expect_e(index_good_state_array(j))
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s2_eigvec_tc_bi_orth(j) = s2_values_tmp(index_good_state_array(j))
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enddo
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i_other_state = 0
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do j = 1, N_det
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if(good_state_array(j))cycle
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i_other_state +=1
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if(i_state+i_other_state.gt.n_states)then
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exit
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endif
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do i = 1, N_det
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reigvec_tc_bi_orth(i,i_state+i_other_state) = reigvec_tc_bi_orth_tmp(i,j)
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leigvec_tc_bi_orth(i,i_state+i_other_state) = leigvec_tc_bi_orth_tmp(i,j)
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enddo
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eigval_right_tc_bi_orth(i_state+i_other_state) = eigval_right_tmp(j)
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eigval_left_tc_bi_orth (i_state+i_other_state) = eigval_right_tmp(j)
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s2_eigvec_tc_bi_orth(i_state+i_other_state) = s2_values_tmp(i_state+i_other_state)
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enddo
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else ! istate == 0
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print*,''
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print*,'!!!!!!!! WARNING !!!!!!!!!'
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print*,' Within the ',N_det,'determinants selected'
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print*,' and the ',N_states_diag,'states requested'
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print*,' We did not find only states with S^2 values close to ',expected_s2
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print*,' We will then set the first N_states eigenvectors of the H matrix'
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print*,' as the CI_eigenvectors'
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print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
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print*,''
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do j = 1, min(N_states_diag, N_det)
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do i = 1, N_det
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leigvec_tc_bi_orth(i,j) = leigvec_tc_bi_orth_tmp(i,j)
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reigvec_tc_bi_orth(i,j) = reigvec_tc_bi_orth_tmp(i,j)
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enddo
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eigval_right_tc_bi_orth(j) = eigval_right_tmp(j)
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eigval_left_tc_bi_orth (j) = eigval_right_tmp(j)
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s2_eigvec_tc_bi_orth(j) = s2_values_tmp(j)
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enddo
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endif ! istate .ne. 0
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else ! s2_eig
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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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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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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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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)
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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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igood_l = iorder(1)
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print*,'igood_l, coef_hf_l = ',igood_l,coef_hf_l(1)
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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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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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@ -170,22 +176,22 @@ end
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print *,'coef of HF in RIGHT eigenvector = ',reigvec_tc_bi_orth_tmp(index_HF_psi_det,igood_r)
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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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endif
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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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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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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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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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@ -194,22 +200,11 @@ end
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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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endif
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! check bi-orthogonality
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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(1,1), size(Stmp, 1) )
|
||||
print *, ' overlap matrix between states:'
|
||||
do i = 1, N_states
|
||||
write(*,'(1000(F16.10,X))') Stmp(i,:)
|
||||
enddo
|
||||
deallocate(Stmp)
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
else
|
||||
else ! n_det > N_det_max_full
|
||||
|
||||
double precision, allocatable :: H_jj(:),vec_tmp(:,:)
|
||||
external htc_bi_ortho_calc_tdav
|
||||
@ -218,36 +213,39 @@ end
|
||||
external H_tc_dagger_u_0_opt
|
||||
external H_tc_s2_dagger_u_0_opt
|
||||
external H_tc_s2_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*,'---------------------------------'
|
||||
print*,'---------------------------------'
|
||||
print*,'Computing the left-eigenvector '
|
||||
print*,'---------------------------------'
|
||||
print*,'---------------------------------'
|
||||
!!!! Preparing 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)
|
||||
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
|
||||
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)
|
||||
!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)
|
||||
integer :: n_it_max,i_it
|
||||
n_it_max = 1
|
||||
converged = .False.
|
||||
i_it = 0
|
||||
do while (.not.converged)
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
|
||||
i_it += 1
|
||||
if(i_it .gt. 5)exit
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
|
||||
i_it += 1
|
||||
if(i_it .gt. 5) exit
|
||||
enddo
|
||||
do istate = 1, N_states
|
||||
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
|
||||
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
|
||||
enddo
|
||||
|
||||
print*,'---------------------------------'
|
||||
@ -255,32 +253,43 @@ end
|
||||
print*,'Computing the right-eigenvector '
|
||||
print*,'---------------------------------'
|
||||
print*,'---------------------------------'
|
||||
!!!! Preparing 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)
|
||||
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
|
||||
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)
|
||||
!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)
|
||||
converged = .False.
|
||||
i_it = 0
|
||||
do while (.not.converged)
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
|
||||
i_it += 1
|
||||
if(i_it .gt. 5)exit
|
||||
do while (.not. converged)
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
|
||||
i_it += 1
|
||||
if(i_it .gt. 5) exit
|
||||
enddo
|
||||
do istate = 1, N_states
|
||||
reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
|
||||
reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
|
||||
enddo
|
||||
|
||||
deallocate(H_jj)
|
||||
endif
|
||||
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)
|
||||
call bi_normalize(leigvec_tc_bi_orth, reigvec_tc_bi_orth, size(reigvec_tc_bi_orth, 1), N_det, N_states)
|
||||
! 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(1,1), size(Stmp, 1) )
|
||||
print *, ' overlap matrix between states:'
|
||||
do i = 1, N_states
|
||||
write(*,'(1000(F16.10,X))') Stmp(i,:)
|
||||
enddo
|
||||
deallocate(Stmp)
|
||||
|
||||
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
|
||||
@ -291,27 +300,6 @@ end
|
||||
print*,' <S2> = ', s2_eigvec_tc_bi_orth(i)
|
||||
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)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
@ -14,11 +14,13 @@ subroutine write_tc_energy()
|
||||
!htot = htilde_matrix_elmt_bi_ortho(i,j)
|
||||
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
|
||||
E_TC = E_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htot
|
||||
!E_TC = E_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(j,k) * htot
|
||||
enddo
|
||||
enddo
|
||||
|
||||
O_TC = 0.d0
|
||||
do i = 1, N_det
|
||||
!O_TC = O_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(i,k)
|
||||
O_TC = O_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(i,k)
|
||||
enddo
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user