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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-04 15:15:58 +02:00
qp2/src/davidson
2022-03-08 11:24:17 +01:00
..
davidson_parallel_csf.irp.f OpenMP nested merged 2021-11-29 10:39:34 +01:00
davidson_parallel_nos2.irp.f OpenMP nested merged 2021-11-29 10:39:34 +01:00
davidson_parallel.irp.f OpenMP nested merged 2021-11-29 10:39:34 +01:00
diagonalization_h_dressed.irp.f Removed useless function 2021-02-26 14:51:10 +01:00
diagonalization_hcsf_dressed.irp.f Fix Davidson 2022-02-04 15:01:08 +01:00
diagonalization_hs2_dressed.irp.f Fix Davidson 2022-02-04 15:01:08 +01:00
diagonalize_ci.irp.f FIxed bug in CSF 2022-02-04 11:09:33 +01:00
EZFIO.cfg Davidson without diagonal option 2021-06-18 12:45:41 +02:00
input.irp.f Don't recompute 1st Davidson iteration 2019-11-18 15:56:26 +01:00
NEED Added davidson without S2 2021-02-17 00:46:58 +01:00
README.rst Warnings in documentation 2019-01-29 17:09:08 +01:00
u0_h_u0.irp.f CSF-based davidson as an option0 2021-06-16 09:49:53 +02:00
u0_hs2_u0.irp.f Accelerated PT2 2022-03-08 11:24:17 +01:00
u0_wee_u0.irp.f beginning to rewrite two_rdm 2019-07-04 16:16:57 +02:00

========
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`.