quantum_package/src/MP2/mp2.irp.f

program mp2
  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
NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs 2014-10-08 23:24:55 +02:00			`program mp2`
CISD selection + MP2 clean 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`