124 lines
4.3 KiB
Fortran
124 lines
4.3 KiB
Fortran
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! ---
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subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
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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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use selection_types
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implicit none
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integer, intent(inout) :: ndet ! number of determinants from before
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double precision, intent(inout) :: E_tc, norm ! E and norm from previous wave function
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type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function
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logical, intent(in) :: print_pt2
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integer :: i, j
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double precision :: pt2_tmp, pt1_norm, rpt2_tmp, abs_pt2
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PROVIDE mo_l_coef mo_r_coef
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pt2_tmp = pt2_data % pt2(1)
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abs_pt2 = pt2_data % variance(1)
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pt1_norm = pt2_data % overlap(1,1)
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rpt2_tmp = pt2_tmp/(1.d0 + pt1_norm)
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print*,'*****'
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print*,'New wave function information'
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print*,'N_det tc = ',N_det
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print*,'norm_ground_left_right_bi_orth = ',norm_ground_left_right_bi_orth
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print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
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print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
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print*,'*****'
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if(print_pt2) then
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print*,'*****'
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print*,'previous wave function info'
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print*,'norm(before) = ',norm
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print*,'E(before) = ',E_tc
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print*,'PT1 norm = ',dsqrt(pt1_norm)
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print*,'PT2 = ',pt2_tmp
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print*,'rPT2 = ',rpt2_tmp
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print*,'|PT2| = ',abs_pt2
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print*,'Positive PT2 = ',(pt2_tmp + abs_pt2)*0.5d0
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print*,'Negative PT2 = ',(pt2_tmp - abs_pt2)*0.5d0
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print*,'E(before) + PT2 = ',E_tc + pt2_tmp/norm
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print*,'E(before) +rPT2 = ',E_tc + rpt2_tmp/norm
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write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2
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print*,'*****'
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endif
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psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
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psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
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E_tc = eigval_right_tc_bi_orth(1)
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norm = norm_ground_left_right_bi_orth
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ndet = N_det
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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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psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))
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enddo
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enddo
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SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth
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SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef psi_energy psi_s2
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call save_tc_bi_ortho_wavefunction()
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end
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! ---
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subroutine print_CI_dressed(ndet, E_tc, norm, pt2_data, print_pt2)
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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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use selection_types
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implicit none
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integer, intent(inout) :: ndet ! number of determinants from before
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double precision, intent(inout) :: E_tc,norm ! E and norm from previous wave function
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type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function
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logical, intent(in) :: print_pt2
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integer :: i, j
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print*,'*****'
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print*,'New wave function information'
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print*,'N_det tc = ',N_det
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print*,'norm_ground_left_right_bi_orth = ',norm_ground_left_right_bi_orth
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print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
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print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
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print*,'*****'
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if(print_pt2) then
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print*,'*****'
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print*,'previous wave function info'
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print*,'norm(before) = ',norm
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print*,'E(before) = ',E_tc
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print*,'PT1 norm = ',dsqrt(pt2_data % overlap(1,1))
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print*,'E(before) + PT2 = ',E_tc + (pt2_data % pt2(1))/norm
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print*,'PT2 = ',pt2_data % pt2(1)
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print*,'Ndet, E_tc, E+PT2 = ',ndet,E_tc,E_tc + (pt2_data % pt2(1))/norm,dsqrt(pt2_data % overlap(1,1))
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print*,'*****'
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endif
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E_tc = eigval_right_tc_bi_orth(1)
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norm = norm_ground_left_right_bi_orth
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ndet = N_det
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do j = 1, N_states
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do i = 1, N_det
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psi_coef(i,j) = reigvec_tc_bi_orth(i,j)
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enddo
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enddo
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SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth norm_ground_left_right_bi_orth psi_coef reigvec_tc_bi_orth
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end
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! ---
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