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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-12 22:53:29 +01:00
qp2/src/davidson
Anthony Scemama 49e9488f62
Develop (#10)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
..
davidson_parallel.irp.f Fixed davidson ZMQ termination 2019-02-05 18:44:03 +01:00
diagonalization_hs2_dressed.irp.f Develop (#10) 2019-02-22 19:19:58 +01:00
diagonalize_ci.irp.f Develop (#10) 2019-02-22 19:19:58 +01:00
EZFIO.cfg Develop (#10) 2019-02-22 19:19:58 +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 Fixed u0Hu0 2019-02-05 12:02:50 +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`.