diff --git a/stable/mp2/H_apply.irp.f b/stable/mp2/H_apply.irp.f new file mode 100644 index 0000000..4d6e5a4 --- /dev/null +++ b/stable/mp2/H_apply.irp.f @@ -0,0 +1,15 @@ +use bitmasks +BEGIN_SHELL [ /usr/bin/env python2 ] +from generate_h_apply import * +from perturbation import perturbations + +s = H_apply("mp2") +s.set_perturbation("Moller_plesset") +#s.set_perturbation("epstein_nesbet") +print s + +s = H_apply("mp2_selection") +s.set_selection_pt2("Moller_Plesset") +print s +END_SHELL + diff --git a/stable/mp2/NEED b/stable/mp2/NEED new file mode 100644 index 0000000..6eaf5b9 --- /dev/null +++ b/stable/mp2/NEED @@ -0,0 +1,6 @@ +generators_full +selectors_full +determinants +davidson +davidson_undressed +perturbation diff --git a/stable/mp2/README.rst b/stable/mp2/README.rst new file mode 100644 index 0000000..192a75f --- /dev/null +++ b/stable/mp2/README.rst @@ -0,0 +1,4 @@ +=== +mp2 +=== + diff --git a/stable/mp2/mp2.irp.f b/stable/mp2/mp2.irp.f new file mode 100644 index 0000000..b8e0cc4 --- /dev/null +++ b/stable/mp2/mp2.irp.f @@ -0,0 +1,21 @@ +program mp2 + call run +end + +subroutine run + implicit none + double precision, allocatable :: pt2(:), norm_pert(:) + double precision :: H_pert_diag, E_old + integer :: N_st, iter + PROVIDE Fock_matrix_diag_mo H_apply_buffer_allocated + 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