From dfd5f25af7ceddf11051cfb5f8958fb27a1cc98e Mon Sep 17 00:00:00 2001 From: Emmanuel Giner LCT Date: Tue, 16 Jul 2019 19:51:53 +0200 Subject: [PATCH] put the openmp 2rdm --- src/casscf/densities.irp.f | 2 +- src/determinants/h_apply.irp.f | 3 --- src/generators_fluid/generators_hf.irp.f | 2 +- 3 files changed, 2 insertions(+), 5 deletions(-) diff --git a/src/casscf/densities.irp.f b/src/casscf/densities.irp.f index 88c9021d..fabb4d34 100644 --- a/src/casscf/densities.irp.f +++ b/src/casscf/densities.irp.f @@ -56,7 +56,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ] uu = list_act(u) do t = 1, n_act_orb tt = list_act(t) - P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x) + P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x) enddo enddo enddo diff --git a/src/determinants/h_apply.irp.f b/src/determinants/h_apply.irp.f index 676f2fd0..f0d4d1c9 100644 --- a/src/determinants/h_apply.irp.f +++ b/src/determinants/h_apply.irp.f @@ -182,9 +182,6 @@ subroutine copy_H_apply_buffer_to_wf ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num ) enddo do k=1,N_states - print*,"H_apply_buffer(j)%N_det",H_apply_buffer(j)%N_det - print*,'N_det_old = ',N_det_old - print*,'size(psi_coef,1)', size(psi_coef,1) do i=1,H_apply_buffer(j)%N_det psi_coef(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k) enddo diff --git a/src/generators_fluid/generators_hf.irp.f b/src/generators_fluid/generators_hf.irp.f index 29e2d365..d4d2e728 100644 --- a/src/generators_fluid/generators_hf.irp.f +++ b/src/generators_fluid/generators_hf.irp.f @@ -34,7 +34,7 @@ END_PROVIDER end do psi_det_generators_HF(:,:,1) = psi_det(:,:,j) - psi_coef_generators_HF(1,:) = psi_coef_generators_HF(j,:) + psi_coef_generators_HF(1,:) = 1.d0 END_PROVIDER