2014-05-30 18:07:04 +02:00
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===============
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CISD_SC2 Module
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===============
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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2014-06-01 22:03:26 +02:00
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`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/SC2.irp.f#L1>`_
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CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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Initial guess vectors are not necessarily orthonormal
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`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/SC2.irp.f#L169>`_
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Undocumented
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`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/cisd_SC2.irp.f#L1>`_
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Undocumented
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`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L19>`_
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Eigenvectors/values of the CI matrix
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`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L18>`_
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Eigenvectors/values of the CI matrix
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`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L1>`_
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N_states lowest eigenvalues of the CI matrix
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`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L38>`_
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Replace the coefficients of the CI states by the coefficients of the
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eigenstates of the CI matrix
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2014-05-30 18:07:04 +02:00
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
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* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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