From e8e35c82155a29e33caaa4bb47c626b82161a76e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 4 Nov 2016 18:03:32 +0100 Subject: [PATCH] Corrected S2 bug in Davidson of MRCC --- plugins/MRCC_Utils/davidson.irp.f | 25 ++++++------------------ plugins/MRPT_Utils/psi_active_prov.irp.f | 2 +- src/Davidson/diagonalization_hs2.irp.f | 8 ++++---- 3 files changed, 11 insertions(+), 24 deletions(-) diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index 7033ea61..5783c5d9 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -207,19 +207,6 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s ! ------------------------------------------- -! do l=1,N_st_diag -! do k=1,N_st_diag -! do iter2=1,iter-1 -! h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze) -! h(k,iter,l,iter2) = h(k,iter2,l,iter) -! enddo -! enddo -! do k=1,l -! h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze) -! h(l,iter,k,iter) = h(k,iter,l,iter) -! enddo -! enddo - call dgemm('T','N', N_st_diag*iter, N_st_diag, sze, & 1.d0, U, size(U,1), W(1,1,iter), size(W,1), & 0.d0, h(1,1,1,iter), size(h,1)*size(h,2)) @@ -788,13 +775,13 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz ! ------------------------------------------- - call dgemm('T','N', shift2, N_st_diag, sze, & - 1.d0, U, size(U,1), W(1,shift+1), size(W,1), & - 0.d0, h(1,shift+1), size(h,1)) + call dgemm('T','N', shift2, shift2, sze, & + 1.d0, U, size(U,1), W, size(W,1), & + 0.d0, h, size(h,1)) - call dgemm('T','N', shift2, N_st_diag, sze, & - 1.d0, U, size(U,1), S(1,shift+1), size(S,1), & - 0.d0, s_(1,shift+1), size(s_,1)) + call dgemm('T','N', shift2, shift2, sze, & + 1.d0, U, size(U,1), S, size(S,1), & + 0.d0, s_, size(s_,1)) ! Diagonalize h ! ------------- diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index 67501727..794742b4 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -415,7 +415,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) i_hole = list_inact_reverse(h1) i_part = list_virt_reverse(p1) do i_state = 1, N_states -! delta_e_act(i_state) += one_anhil_one_creat_inact_virt(i_hole,i_part,i_state) + delta_e_act(i_state) += one_anhil_one_creat_inact_virt(i_hole,i_part,i_state) enddo endif else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index 12265810..d82d9f84 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -230,12 +230,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s ! ------------------------------------------- call dgemm('T','N', shift2, shift2, sze, & - 1.d0, U(1,1), size(U,1), W(1,1), size(W,1), & - 0.d0, h(1,1), size(h,1)) + 1.d0, U, size(U,1), W, size(W,1), & + 0.d0, h, size(h,1)) call dgemm('T','N', shift2, shift2, sze, & - 1.d0, U(1,1), size(U,1), S(1,1), size(S,1), & - 0.d0, s_(1,1), size(s_,1)) + 1.d0, U, size(U,1), S, size(S,1), & + 0.d0, s_, size(s_,1)) ! Diagonalize h