mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-11 07:08:33 +02:00
18 lines
517 B
FortranFixed
18 lines
517 B
FortranFixed
|
program cisd
|
||
|
implicit none
|
||
|
integer :: i,k
|
||
|
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
|
||
|
double precision, allocatable :: pt2(:), norm_pert(:)
|
||
|
double precision :: H_pert_diag
|
||
|
integer :: N_st
|
||
|
N_st = N_states
|
||
|
allocate (pt2(N_st), norm_pert(N_st))
|
||
|
|
||
|
call H_apply_cisd_pt2(pt2, norm_pert, H_pert_diag, N_st)
|
||
|
print *, 'N_det = ', N_det
|
||
|
print *, 'N_states = ', N_states
|
||
|
print *, 'pt2 = ', pt2
|
||
|
print *, 'E = ', reference_energy+pt2+nuclear_repulsion
|
||
|
return
|
||
|
end
|