387 lines
13 KiB
Fortran
387 lines
13 KiB
Fortran
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! ---
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use bitmasks
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! ---
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BEGIN_PROVIDER [integer, index_HF_psi_det]
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implicit none
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integer :: i, degree
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do i = 1, N_det
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call get_excitation_degree(HF_bitmask, psi_det(1,1,i), degree, N_int)
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if(degree == 0) then
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index_HF_psi_det = i
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exit
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endif
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enddo
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END_PROVIDER
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! ---
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subroutine diagonalize_CI_tc()
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BEGIN_DOC
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! Replace the coefficients of the |CI| states by the coefficients of the
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! eigenstates of the |CI| matrix.
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END_DOC
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implicit none
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integer :: i, j
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do j = 1, N_states
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do i = 1, N_det
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psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
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psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
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end
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! ---
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BEGIN_PROVIDER [double precision, eigval_right_tc_bi_orth, (N_states) ]
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&BEGIN_PROVIDER [double precision, eigval_left_tc_bi_orth , (N_states) ]
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&BEGIN_PROVIDER [double precision, reigvec_tc_bi_orth , (N_det,N_states)]
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&BEGIN_PROVIDER [double precision, leigvec_tc_bi_orth , (N_det,N_states)]
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&BEGIN_PROVIDER [double precision, s2_eigvec_tc_bi_orth , (N_states) ]
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&BEGIN_PROVIDER [double precision, norm_ground_left_right_bi_orth ]
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BEGIN_DOC
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! eigenvalues, right and left eigenvectors of the transcorrelated Hamiltonian on the BI-ORTHO basis
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END_DOC
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implicit none
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integer :: i, idx_dress, j, istate, k
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integer :: i_good_state, i_other_state, i_state
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integer :: n_real_tc_bi_orth_eigval_right, igood_r, igood_l
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logical :: converged, dagger
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double precision, parameter :: alpha = 0.1d0
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integer, allocatable :: index_good_state_array(:)
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integer, allocatable :: iorder(:)
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logical, allocatable :: good_state_array(:)
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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 :: s2_values_tmp(:), H_prime(:,:), expect_e(:)
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double precision, allocatable :: coef_hf_r(:),coef_hf_l(:)
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double precision, allocatable :: 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), 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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endif
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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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! 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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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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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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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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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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print *,'State with largest RIGHT coefficient of HF ',igood_r
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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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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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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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endif
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endif
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else ! n_det > N_det_max_full
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double precision, allocatable :: H_jj(:),vec_tmp(:,:)
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external H_tc_u_0_opt
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external H_tc_dagger_u_0_opt
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external H_tc_s2_dagger_u_0_opt
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external H_tc_s2_u_0_opt
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allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
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do i = 1, N_det
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call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
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enddo
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print*,'---------------------------------'
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print*,'---------------------------------'
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print*,'Computing the left-eigenvector '
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print*,'---------------------------------'
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print*,'---------------------------------'
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!!!! Preparing the left-eigenvector
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vec_tmp = 0.d0
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do istate = 1, N_states
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vec_tmp(1:N_det,istate) = psi_l_coef_bi_ortho(1:N_det,istate)
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enddo
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do istate = N_states+1, n_states_diag
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vec_tmp(istate,istate) = 1.d0
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enddo
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integer :: n_it_max,i_it
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n_it_max = 1
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converged = .False.
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i_it = 0
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do while (.not.converged)
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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)
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i_it += 1
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if(i_it .gt. 5) exit
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enddo
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do istate = 1, N_states
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leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
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enddo
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print*,'---------------------------------'
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print*,'---------------------------------'
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print*,'Computing the right-eigenvector '
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print*,'---------------------------------'
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print*,'---------------------------------'
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!!!! Preparing the right-eigenvector
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vec_tmp = 0.d0
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do istate = 1, N_states
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vec_tmp(1:N_det,istate) = psi_r_coef_bi_ortho(1:N_det,istate)
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enddo
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do istate = N_states+1, n_states_diag
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vec_tmp(istate,istate) = 1.d0
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enddo
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!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)
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converged = .False.
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i_it = 0
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do while (.not. converged)
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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_u_0_opt)
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i_it += 1
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if(i_it .gt. 5) exit
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enddo
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do istate = 1, N_states
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reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
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enddo
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deallocate(H_jj)
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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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! 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(1,1), 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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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)
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do i = 1, N_states
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norm_ground_left_right_bi_orth = 0.d0
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do j = 1, N_det
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norm_ground_left_right_bi_orth += leigvec_tc_bi_orth(j,i) * reigvec_tc_bi_orth(j,i)
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enddo
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print*,' state ', i
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print*,' norm l/r = ', norm_ground_left_right_bi_orth
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print*,' <S2> = ', s2_eigvec_tc_bi_orth(i)
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enddo
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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_PROVIDER
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subroutine bi_normalize(u_l, u_r, n, ld, nstates)
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BEGIN_DOC
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!!!! Normalization of the scalar product of the left/right eigenvectors
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END_DOC
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implicit none
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integer, intent(in) :: n, ld, nstates
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double precision, intent(inout) :: u_l(ld,nstates), u_r(ld,nstates)
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integer :: i, j
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double precision :: accu, tmp
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do i = 1, nstates
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!!!! Normalization of right eigenvectors |Phi>
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accu = 0.d0
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do j = 1, n
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accu += u_r(j,i) * u_r(j,i)
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enddo
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accu = 1.d0/dsqrt(accu)
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print*,'accu_r = ',accu
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do j = 1, n
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u_r(j,i) *= accu
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enddo
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tmp = u_r(1,i) / dabs(u_r(1,i))
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do j = 1, n
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u_r(j,i) *= tmp
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enddo
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!!!! Adaptation of the norm of the left eigenvector such that <chi|Phi> = 1
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accu = 0.d0
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do j = 1, n
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accu += u_l(j,i) * u_r(j,i)
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!print*,j, u_l(j,i) , u_r(j,i)
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enddo
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print*,'accu_lr = ', accu
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if(accu.gt.0.d0)then
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accu = 1.d0/dsqrt(accu)
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else
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accu = 1.d0/dsqrt(-accu)
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endif
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tmp = (u_l(1,i) * u_r(1,i) )/dabs(u_l(1,i) * u_r(1,i))
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do j = 1, n
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u_l(j,i) *= accu * tmp
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u_r(j,i) *= accu
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enddo
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enddo
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end
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