BEGIN_SHELL [ /usr/bin/env python ] import perturbation END_SHELL subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint) implicit none BEGIN_DOC ! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply ! routine. END_DOC integer, intent(in) :: Nint, N_st, buffer_size, i_generator integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size) double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st) double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st) double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st) integer :: i,k, c_ref integer :: connected_to_ref ASSERT (Nint > 0) ASSERT (Nint == N_int) ASSERT (buffer_size >= 0) ASSERT (minval(sum_norm_pert) >= 0.d0) ASSERT (N_st > 0) do i = 1,buffer_size c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det,h_apply_threshold) if (c_ref /= 0) then cycle endif call pt2_$PERT(buffer(1,1,i), & c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st) do k = 1,N_st e_2_pert_buffer(k,i) = e_2_pert(k) coef_pert_buffer(k,i) = c_pert(k) sum_norm_pert(k) += c_pert(k) * c_pert(k) sum_e_2_pert(k) += e_2_pert(k) sum_H_pert_diag(k) += c_pert(k) * c_pert(k) * H_pert_diag(k) enddo enddo end