10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 21:03:49 +01:00
QuantumPackage/src/davidson
2020-03-31 18:40:20 +02:00
..
davidson_parallel.irp.f Don't recompute 1st Davidson iteration 2019-11-18 15:56:26 +01:00
diagonalization_hs2_dressed.irp.f Dynamic Davidson threshold 2019-11-26 10:22:07 +01:00
diagonalize_ci.irp.f Message for S2 eigenvalues 2020-03-17 16:14:55 +01:00
EZFIO.cfg Dynamic Davidson threshold 2019-11-26 10:22:07 +01:00
input.irp.f Don't recompute 1st Davidson iteration 2019-11-18 15:56:26 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
print_e_components.irp.f Moved print_e_components 2019-06-05 16:17:53 +02:00
README.rst Warnings in documentation 2019-01-29 17:09:08 +01:00
u0_h_u0.irp.f cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
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`.