mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
22 lines
891 B
ReStructuredText
22 lines
891 B
ReStructuredText
========
|
|
davidson
|
|
========
|
|
|
|
Abstract module for Davidson's diagonalization.
|
|
It contains everything required for the Davidson algorithm, dressed or
|
|
not. If a dressing is used, the dressing column should be defined and
|
|
the :ref:`module_davidson_dressed` module should be used. If no dressing
|
|
is required, the :ref:`module_davidson` module should be used, and it
|
|
has a default zero dressing vector.
|
|
|
|
The important providers for that module are:
|
|
|
|
#. :c:data:`psi_energy` which is the expectation value over the wave
|
|
function (:c:data:`psi_det`, :c:data:`psi_coef`) of the Hamiltonian,
|
|
dressed or not. It uses the general subroutine :c:func:`u_0_H_u_0`.
|
|
|
|
#. :c:data:`psi_energy_two_e` which is the expectation value over the
|
|
wave function (:c:data:`psi_det`, :c:data:`psi_coef`) of the standard
|
|
two-electron Coulomb operator. It uses the general routine
|
|
:c:func:`u_0_H_u_0_two_e`.
|