diff --git a/plugins/Perturbation/perturbation.template.f b/plugins/Perturbation/perturbation.template.f index 1e064133..7fdd3435 100644 --- a/plugins/Perturbation/perturbation.template.f +++ b/plugins/Perturbation/perturbation.template.f @@ -104,9 +104,9 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c if(N_microlist(smallerlist) > 0) then -! microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist) -! idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist) - call merdge(microlist(:,:,:,smallerlist), idx_microlist(:,smallerlist), N_microlist(smallerlist), microlist(:,:,:,0), idx_microlist(:,0), N_microlist(0)) + microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist) + idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist) +! call merdge(microlist(:,:,:,smallerlist), idx_microlist(:,smallerlist), N_microlist(smallerlist), microlist(:,:,:,0), idx_microlist(:,0), N_microlist(0)) end if !if (N_minilist > 23 .and. N_minilist < 500) print *, "***************", N_det_selectors, N_minilist, N_microlist(0), N_microlist(smallerlist), buffer_size ! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 6194f5bc..02524c3d 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -99,7 +99,7 @@ class H_apply(object): deallocate(H_jj,iorder) """ - s["size_max"] = "2048" + s["size_max"] = "8192" s["copy_buffer"] = """call copy_H_apply_buffer_to_wf if (s2_eig) then call make_s2_eigenfunction @@ -198,7 +198,7 @@ class H_apply(object): !$ call omp_unset_lock(lck) deallocate (e_2_pert_buffer, coef_pert_buffer) """ - self.data["size_max"] = "2048" + self.data["size_max"] = "8192" self.data["initialization"] = """ PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit """ @@ -265,7 +265,7 @@ class H_apply(object): double precision, intent(inout) :: select_max_out""" self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))" - self.data["size_max"] = "2048" + self.data["size_max"] = "8192" self.data["copy_buffer"] = """ call copy_H_apply_buffer_to_wf if (s2_eig) then