2019-01-25 11:39:31 +01:00
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========
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davidson
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========
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Abstract module for Davidson's diagonalization.
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2019-01-29 15:40:00 +01:00
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It contains everything required for the Davidson algorithm, dressed or
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not. If a dressing is used, the dressing column should be defined and
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the :ref:`module_davidson_dressed` module should be used. If no dressing
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is required, the :ref:`module_davidson` module should be used, and it
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has a default zero dressing vector.
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2019-01-25 11:39:31 +01:00
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The important providers for that module are:
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2019-01-29 15:40:00 +01:00
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#. :c:data:`psi_energy` which is the expectation value over the wave
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function (:c:data:`psi_det`, :c:data:`psi_coef`) of the Hamiltonian,
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dressed or not. It uses the general subroutine :c:func:`u_0_H_u_0`.
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#. :c:data:`psi_energy_two_e` which is the expectation value over the
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wave function (:c:data:`psi_det`, :c:data:`psi_coef`) of the standard
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two-electron Coulomb operator. It uses the general routine
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:c:func:`u_0_H_u_0_two_e`.
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