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@ -6,6 +6,10 @@ subroutine cisd_scf_iteration(converged,iteration,energy,thr)
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double precision, intent(out) :: energy
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double precision, intent(out) :: energy
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converged = .False.
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converged = .False.
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call only_act_bitmask
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call only_act_bitmask
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N_det = N_det_generators
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psi_coef = psi_coef_generators
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psi_det = psi_det_generators
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touch N_det psi_coef psi_det
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call run_cisd
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call run_cisd
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call change_orb_cisd(converged,iteration,energy,thr)
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call change_orb_cisd(converged,iteration,energy,thr)
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end
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end
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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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uu = list_act(u)
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do t = 1, n_act_orb
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do t = 1, n_act_orb
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tt = list_act(t)
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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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enddo
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enddo
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enddo
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@ -2,7 +2,7 @@ program test_pert_2rdm
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implicit none
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implicit none
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read_wf = .True.
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read_wf = .True.
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touch read_wf
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touch read_wf
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call get_pert_2rdm
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!call get_pert_2rdm
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integer :: i,j,k,l,ii,jj,kk,ll
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integer :: i,j,k,l,ii,jj,kk,ll
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double precision :: accu , get_two_e_integral, integral
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double precision :: accu , get_two_e_integral, integral
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accu = 0.d0
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accu = 0.d0
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@ -34,7 +34,7 @@ END_PROVIDER
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end do
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end do
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psi_det_generators_HF(:,:,1) = psi_det(:,:,j)
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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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END_PROVIDER
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