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bug in delta_cas
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@ -128,8 +128,8 @@ END_PROVIDER
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do i=1,N_det_ref
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do j=1,i
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call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
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if(no_mono_dressing .and. degree == 1) cycle
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delta_cas(i,j,i_state) = 0d0
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if(no_mono_dressing .and. degree == 1) cycle
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do k=1,N_det_non_ref
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call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
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@ -137,10 +137,14 @@ END_PROVIDER
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delta_cas(i,j,i_state) += Hjk * Hki * lambda_mrcc(i_state, k)
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end do
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delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
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end do
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end do
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!$OMP END PARALLEL DO
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do i=1,N_det_ref
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do j=1,i
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delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
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end do
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end do
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end do
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END_PROVIDER
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