2018-11-20 11:33:07 +01:00
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.. _psiref_cas:
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.. program:: psiref_cas
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.. default-role:: option
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==========
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Psiref_CAS
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==========
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Reference wave function is defined as a |CAS| wave function.
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This module is required for |CAS-SD|, |MRPT| or |MRCC|.
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2018-11-26 13:45:32 +01:00
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Providers
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---------
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.. c:var:: idx_ref
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.. code:: text
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integer(bit_kind), allocatable :: psi_ref (N_int,2,psi_det_size)
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double precision, allocatable :: psi_ref_coef (psi_det_size,n_states)
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integer, allocatable :: idx_ref (psi_det_size)
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integer :: n_det_ref
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File: :file:`psi_ref.irp.f`
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CAS wave function, defined from the application of the CAS bitmask on the determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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.. c:var:: inv_norm_psi_ref
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.. code:: text
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double precision, allocatable :: norm_psi_ref (N_states)
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double precision, allocatable :: inv_norm_psi_ref (N_states)
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File: :file:`psi_ref.irp.f`
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.. c:var:: n_det_ref
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.. code:: text
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integer(bit_kind), allocatable :: psi_ref (N_int,2,psi_det_size)
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double precision, allocatable :: psi_ref_coef (psi_det_size,n_states)
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integer, allocatable :: idx_ref (psi_det_size)
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integer :: n_det_ref
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File: :file:`psi_ref.irp.f`
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CAS wave function, defined from the application of the CAS bitmask on the determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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.. c:var:: norm_psi_ref
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.. code:: text
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double precision, allocatable :: norm_psi_ref (N_states)
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double precision, allocatable :: inv_norm_psi_ref (N_states)
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File: :file:`psi_ref.irp.f`
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.. c:var:: psi_non_ref_coef_interm_norm
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.. code:: text
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double precision, allocatable :: psi_non_ref_coef_interm_norm (N_det_non_ref,N_states)
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File: :file:`psi_ref.irp.f`
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.. c:var:: psi_ref
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.. code:: text
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integer(bit_kind), allocatable :: psi_ref (N_int,2,psi_det_size)
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double precision, allocatable :: psi_ref_coef (psi_det_size,n_states)
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integer, allocatable :: idx_ref (psi_det_size)
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integer :: n_det_ref
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File: :file:`psi_ref.irp.f`
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CAS wave function, defined from the application of the CAS bitmask on the determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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.. c:var:: psi_ref_coef
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.. code:: text
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integer(bit_kind), allocatable :: psi_ref (N_int,2,psi_det_size)
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double precision, allocatable :: psi_ref_coef (psi_det_size,n_states)
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integer, allocatable :: idx_ref (psi_det_size)
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integer :: n_det_ref
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File: :file:`psi_ref.irp.f`
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CAS wave function, defined from the application of the CAS bitmask on the determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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.. c:var:: psi_ref_coef_interm_norm
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.. code:: text
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double precision, allocatable :: psi_ref_coef_interm_norm (N_det_ref,N_states)
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File: :file:`psi_ref.irp.f`
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.. c:var:: psi_ref_coef_inv
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.. code:: text
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double precision, allocatable :: psi_ref_coef_inv (psi_det_size,n_states)
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File: :file:`psi_ref.irp.f`
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1/psi_ref_coef
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.. c:var:: psi_ref_coef_restart
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.. code:: text
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integer(bit_kind), allocatable :: psi_ref_restart (N_int,2,psi_det_size)
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double precision, allocatable :: psi_ref_coef_restart (psi_det_size,n_states)
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File: :file:`psi_ref.irp.f`
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Projection of the CAS wave function on the restart wave function.
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.. c:var:: psi_ref_restart
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.. code:: text
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integer(bit_kind), allocatable :: psi_ref_restart (N_int,2,psi_det_size)
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double precision, allocatable :: psi_ref_coef_restart (psi_det_size,n_states)
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File: :file:`psi_ref.irp.f`
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Projection of the CAS wave function on the restart wave function.
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