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https://github.com/LCPQ/quantum_package
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plugins/Psiref_CAS/overwrite_with_cas.irp.f
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plugins/Psiref_CAS/overwrite_with_cas.irp.f
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program overwrite_w_cas
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call extract_ref
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end
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plugins/Psiref_Utils/extract_ref.irp.f
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plugins/Psiref_Utils/extract_ref.irp.f
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subroutine extract_ref
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implicit none
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BEGIN_DOC
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! Replaces the total wave function by the normalized projection on the reference
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END_DOC
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integer :: i,j,k
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do k=1,N_states
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do j=1,N_det_ref
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psi_coef(j,k) = psi_ref_coef_normalized(j,k)
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enddo
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enddo
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do j=1,N_det_ref
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do k=1,N_int
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psi_det(k,1,j) = psi_ref(k,1,j)
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psi_det(k,2,j) = psi_ref(k,2,j)
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enddo
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enddo
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N_det = N_det_ref
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call save_wavefunction
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end
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