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Corrected S2 bug in Davidson of MRCC

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This commit is contained in:
Anthony Scemama 2016-11-04 18:03:32 +01:00
parent 45f75131f6
commit e8e35c8215
3 changed files with 11 additions and 24 deletions
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25
plugins/MRCC_Utils/davidson.irp.f
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@ -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
! -------------

2
plugins/MRPT_Utils/psi_active_prov.irp.f
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@ -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

8
src/Davidson/diagonalization_hs2.irp.f
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@ -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