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qp2/plugins/local/fci_tc_bi/diagonalize_ci.irp.f
eginer a56488e3a8
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fci_tc_bi_ortho works for multi state ninja
2024-03-12 18:23:09 +01:00

44 lines
1.3 KiB
Fortran

! ---
subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm )
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
use selection_types
implicit none
integer, intent(inout) :: ndet ! number of determinants from before
double precision, intent(inout) :: E_tc(N_states), norm(N_states) ! E and norm from previous wave function
integer :: i, j,k
PROVIDE mo_l_coef mo_r_coef
do k = 1, N_states
E_tc(k) = eigval_right_tc_bi_orth(k)
norm(k) = norm_ground_left_right_bi_orth(k)
enddo
psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
ndet = N_det
do j = 1, N_states
do i = 1, N_det
psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))
enddo
enddo
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
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef psi_energy psi_s2
call save_tc_bi_ortho_wavefunction()
end
! ---