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15 lines
796 B
ReStructuredText
15 lines
796 B
ReStructuredText
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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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It contains everything required for the Davidson algorithm, dressed or not. If
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a dressing is used, the dressing column should be defined and the
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:ref:`davidson_dressed` module should be used. If no dressing is required,
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the :ref:`davidson` module should be used, and it has a default zero dressing vector.
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The important providers for that module are:
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# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`.
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# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`.
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