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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-11 06:03:30 +01:00
qp2/src/davidson
2019-02-04 23:51:09 +01:00
..
davidson_parallel.irp.f Asynchronous ZMQ 2019-01-31 17:23:47 +01:00
diagonalization_hs2_dressed.irp.f Fixed Davidson 2019-01-27 21:58:36 +01:00
diagonalize_ci.irp.f Better handling of pt2 tasks 2019-02-03 17:30:28 +01:00
EZFIO.cfg Fixing Davidson 2019-01-26 19:13:31 +01:00
input.irp.f Initial commit 2019-01-25 11:39:31 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
parameters.irp.f Initial commit 2019-01-25 11:39:31 +01:00
README.rst Warnings in documentation 2019-01-29 17:09:08 +01:00
u0_h_u0.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
u0_wee_u0.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00

========
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`.