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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-11 14:13:30 +01:00
qp2/src/davidson
2019-01-28 13:00:59 +01:00
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davidson_parallel.irp.f Fixing Davidson 2019-01-28 13:00:59 +01:00
diagonalization_hs2_dressed.irp.f Fixed Davidson 2019-01-27 21:58:36 +01:00
diagonalize_ci.irp.f Initial commit 2019-01-25 11:39:31 +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 Initial commit 2019-01-25 11:39:31 +01:00
u0_h_u0.irp.f Fixing Davidson 2019-01-26 19:13:31 +01:00
u0_wee_u0.irp.f Initial commit 2019-01-25 11:39:31 +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:`davidson_dressed` module should be used. If no dressing is required,
the :ref:`davidson` module should be used, and it has a default zero dressing vector.

The important providers for that module are:

# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`.
# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`.