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put the openmp 2rdm
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@ -56,7 +56,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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uu = list_act(u)
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do t = 1, n_act_orb
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tt = list_act(t)
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P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x)
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P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x)
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enddo
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enddo
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enddo
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@ -182,9 +182,6 @@ subroutine copy_H_apply_buffer_to_wf
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ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num )
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enddo
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do k=1,N_states
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print*,"H_apply_buffer(j)%N_det",H_apply_buffer(j)%N_det
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print*,'N_det_old = ',N_det_old
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print*,'size(psi_coef,1)', size(psi_coef,1)
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do i=1,H_apply_buffer(j)%N_det
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psi_coef(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k)
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enddo
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@ -34,7 +34,7 @@ END_PROVIDER
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end do
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psi_det_generators_HF(:,:,1) = psi_det(:,:,j)
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psi_coef_generators_HF(1,:) = psi_coef_generators_HF(j,:)
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psi_coef_generators_HF(1,:) = 1.d0
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END_PROVIDER
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