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fixed generators problem for cisd in casscf
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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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converged = .False.
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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 change_orb_cisd(converged,iteration,energy,thr)
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end
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@ -2,7 +2,7 @@ program test_pert_2rdm
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implicit none
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read_wf = .True.
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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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double precision :: accu , get_two_e_integral, integral
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accu = 0.d0
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@ -182,6 +182,9 @@ 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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