2014-10-08 23:24:55 +02:00
|
|
|
program mp2
|
2016-11-17 23:28:37 +01:00
|
|
|
no_vvvv_integrals = .True.
|
|
|
|
|
SOFT_TOUCH no_vvvv_integrals
|
|
|
|
|
call run
|
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
subroutine run
|
2014-05-27 17:30:44 +02:00
|
|
|
implicit none
|
|
|
|
|
double precision, allocatable :: pt2(:), norm_pert(:)
|
|
|
|
|
double precision :: H_pert_diag, E_old
|
|
|
|
|
integer :: N_st, iter
|
|
|
|
|
PROVIDE Fock_matrix_diag_mo
|
|
|
|
|
N_st = N_states
|
|
|
|
|
allocate (pt2(N_st), norm_pert(N_st))
|
|
|
|
|
E_old = HF_energy
|
|
|
|
|
call H_apply_mp2(pt2, norm_pert, H_pert_diag, N_st)
|
|
|
|
|
print *, 'N_det = ', N_det
|
|
|
|
|
print *, 'N_states = ', N_states
|
|
|
|
|
print *, 'MP2 = ', pt2
|
|
|
|
|
print *, 'E = ', E_old
|
|
|
|
|
print *, 'E+MP2 = ', E_old+pt2
|
|
|
|
|
deallocate(pt2,norm_pert)
|
|
|
|
|
end
|
