mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-07 22:53:57 +01:00
60 lines
1.7 KiB
Fortran
60 lines
1.7 KiB
Fortran
BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states_diag) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! N_states_diag lowest eigenvalues of the CI matrix
|
|
END_DOC
|
|
|
|
integer :: j
|
|
character*(8) :: st
|
|
call write_time(output_Dets)
|
|
do j=1,N_states_diag
|
|
CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
|
|
write(st,'(I4)') j
|
|
call write_double(output_Dets,CI_SC2_energy(j),'Energy of state '//trim(st))
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, threshold_convergence_SC2]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! convergence of the correlation energy of SC2 iterations
|
|
END_DOC
|
|
threshold_convergence_SC2 = 1.d-10
|
|
|
|
END_PROVIDER
|
|
BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states_diag) ]
|
|
&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states_diag) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Eigenvectors/values of the CI matrix
|
|
END_DOC
|
|
integer :: i,j
|
|
|
|
do j=1,N_states_diag
|
|
do i=1,N_det
|
|
CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
|
|
enddo
|
|
! TODO : check comment
|
|
! CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
|
|
enddo
|
|
|
|
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
|
|
size(CI_SC2_eigenvectors,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
|
|
END_PROVIDER
|
|
|
|
subroutine diagonalize_CI_SC2
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Replace the coefficients of the CI states_diag by the coefficients of the
|
|
! eigenstates of the CI matrix
|
|
END_DOC
|
|
integer :: i,j
|
|
do j=1,N_states_diag
|
|
do i=1,N_det
|
|
psi_coef(i,j) = CI_SC2_eigenvectors(i,j)
|
|
enddo
|
|
enddo
|
|
SOFT_TOUCH psi_coef CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors
|
|
end
|