mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-30 00:44:28 +02:00
28 lines
805 B
Forth
28 lines
805 B
Forth
program cisd
|
|
implicit none
|
|
integer :: i,k
|
|
|
|
|
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
integer :: N_st, iter
|
|
character*(64) :: perturbation
|
|
N_st = N_states
|
|
allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st))
|
|
|
|
pt2 = 1.d0
|
|
perturbation = "epstein_nesbet"
|
|
do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
|
|
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
|
|
call diagonalize_CI
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
print *, 'PT2 = ', pt2
|
|
print *, 'E = ', CI_energy
|
|
print *, 'E+PT2 = ', CI_energy+pt2
|
|
if (abort_all) then
|
|
exit
|
|
endif
|
|
enddo
|
|
deallocate(pt2,norm_pert,H_pert_diag)
|
|
end
|