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qp2/src/davidson
2022-11-30 10:18:41 +01:00
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davidson_parallel_csf.irp.f Merge dev 2022-11-30 10:18:41 +01:00
davidson_parallel_nos2.irp.f Merge dev 2022-11-30 10:18:41 +01:00
davidson_parallel.irp.f Merge dev 2022-11-30 10:18:41 +01:00
diagonalization_h_dressed.irp.f Removed useless function 2021-02-26 14:51:10 +01:00
diagonalization_hcfg.irp.f All tests are passing for N_Int == 1. 2022-09-15 21:41:10 +02:00
diagonalization_hcsf_dressed.irp.f Merge dev 2022-11-30 10:18:41 +01:00
diagonalization_hs2_dressed.irp.f Merge dev 2022-11-30 10:18:41 +01:00
diagonalization_nonsym_h_dressed.irp.f Merging with master 2022-11-29 11:54:12 +01:00
diagonalize_ci.irp.f Merging with master 2022-11-29 11:54:12 +01:00
EZFIO.cfg minor modifs to merge 2022-09-30 16:22:18 +02:00
NEED dav_general NEED ok 2022-09-07 15:38:07 +02:00
overlap_states.irp.f dressing multi states 2022-09-07 15:03:13 +02:00
print_e_components.irp.f forked v 2022-07-05 01:17:43 +02:00
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 forked v 2022-07-05 01:17:43 +02:00
u0_wee_u0.irp.f Revert "Replaces psi_det_size by N_det" 2022-05-25 13:35:45 +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`.