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https://github.com/LCPQ/quantum_package
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107 lines
2.1 KiB
ReStructuredText
107 lines
2.1 KiB
ReStructuredText
.. _davidson_dressed:
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.. program:: davidson_dressed
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.. default-role:: option
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===============
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DavidsonDressed
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===============
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Davidson with single-column dressing.
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Providers
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---------
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.. c:var:: ci_eigenvectors_dressed
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.. code:: text
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double precision, allocatable :: ci_electronic_energy_dressed (N_states_diag)
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double precision, allocatable :: ci_eigenvectors_dressed (N_det,N_states_diag)
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double precision, allocatable :: ci_eigenvectors_s2_dressed (N_states_diag)
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File: :file:`diagonalize_ci.irp.f`
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Eigenvectors/values of the CI matrix
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.. c:var:: ci_eigenvectors_s2_dressed
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.. code:: text
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double precision, allocatable :: ci_electronic_energy_dressed (N_states_diag)
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double precision, allocatable :: ci_eigenvectors_dressed (N_det,N_states_diag)
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double precision, allocatable :: ci_eigenvectors_s2_dressed (N_states_diag)
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File: :file:`diagonalize_ci.irp.f`
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Eigenvectors/values of the CI matrix
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.. c:var:: ci_electronic_energy_dressed
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.. code:: text
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double precision, allocatable :: ci_electronic_energy_dressed (N_states_diag)
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double precision, allocatable :: ci_eigenvectors_dressed (N_det,N_states_diag)
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double precision, allocatable :: ci_eigenvectors_s2_dressed (N_states_diag)
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File: :file:`diagonalize_ci.irp.f`
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Eigenvectors/values of the CI matrix
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.. c:var:: ci_energy_dressed
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.. code:: text
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double precision, allocatable :: ci_energy_dressed (N_states_diag)
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File: :file:`diagonalize_ci.irp.f`
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N_states lowest eigenvalues of the CI matrix
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.. c:var:: h_matrix_dressed
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.. code:: text
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double precision, allocatable :: h_matrix_dressed (N_det,N_det)
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File: :file:`diagonalize_ci.irp.f`
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Dressed H with Delta_ij
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Subroutines / functions
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-----------------------
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.. c:function:: diagonalize_ci_dressed
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.. code:: text
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subroutine diagonalize_CI_dressed
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File: :file:`diagonalize_ci.irp.f`
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Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix
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