..
DOCUMENTATION BUILT FROM RELEASE: 2.1.1-1-g3a5adfea (Jan 18, 2019)
..
: HORTON: Helpful Open-source Research TOol for N-fermion systems.
: Copyright (C) 2011-2019 The HORTON Development Team
:
: This file is part of HORTON.
:
: HORTON is free software; you can redistribute it and/or
: modify it under the terms of the GNU General Public License
: as published by the Free Software Foundation; either version 3
: of the License, or (at your option) any later version.
:
: HORTON is distributed in the hope that it will be useful,
: but WITHOUT ANY WARRANTY; without even the implied warranty of
: MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
: GNU General Public License for more details.
:
: You should have received a copy of the GNU General Public License
: along with this program; if not, see
:
: --
HORTON dictionary of variables
##############################
For a full list of class names and variables, consult the :ref:`genindex`.
Rules
=====
The following naming rules are used in the HORTON source code:
* Lower and upper case is used according to PEP8. In share: ``CamelCase`` for
class names, ``lower_case`` for anything else. In lower-case names, underscore
may be used to improve readability. For details, see:
http://legacy.python.org/dev/peps/pep-0008/#prescriptive-naming-conventions.
* Except for local variables inside one function or method, variable names
should at least have two characters.
* Lists or arrays are often written in the plural form, e.g. ``coordinates``.
* When a variable represents a number of elements of some kind, the prefix ``n``
is used, e.g. ``natom``.
* For integer loop variables, use the prefix ``i``, e.g. ``iatom``. (Often a
single ``i`` and ``j`` are still used for this purpose.)
Variable names and prefixes
===========================
:index:`at`
Common prefix for a variable related to an atom. (Used when similar
variables exist that are not related to atoms, e.g. ``atgrid``.)
:index:`coordintes`
3D Cartesian coordinates of the nuclei. (Singular form is also used for the
coordinate of a single atom.)
:index:`dm`
A density matrix. (``dm_full``, ``dm_spin``, ``dm_alpha``, ``dm_beta`` for
spin-summed, spin difference, alpha and beta density matrices.)
:index:`er` or `electron_repulsion`
The electron repulsion two-body operator.
:index:`fock`
A Fock matrix.
:index:`exp`
An expansion of orbitals in a basis set, with orbital energies and
occupation numbers. (``exp_alpha`` and ``exp_beta`` are typically used for
alpha and beta orbitals, respectively.)
:index:`grid`
The specification of an integration grid: the Cartesian coordinates of all
the grid points and the corresponding integration weights.
:index:`ham`
An (effective) hamiltonian.
:index:`kin` or :index:`kinetic`
The kinetic energy operator.
:index:`lf`
A ``LinalgFactory`` instance.
:index:`mol`
A ``IOData`` instance.
:index:`moldens`
The spin-summed electron density (typically as an array of electron density
values evaluated on a grid.)
:index:`na` or :index:`nuclear_attraction`
The nuclear attraction operator.
:index:`numbers`
An array with atomic numbers. (Singular form is also used for the
atomic number of a single atom.)
:index:`log`
The screen logger of HORTON (See horton.log.)
:index:`obasis`
An orbital basis.
:index:`occ_model`
A model to assign occupation numbers to orbitals.
:index:`olp` or :index:`overlap`
The overlap operator.
:index:`pseudo_numbers`
Effective core charges. (Singular form is also used for the
effective core charge of a single atom.)
:index:`scf_solver`
An algorithm to optimize the orbitals as to minimize the energy of an
effective Hamiltonian.
:index:`spindens`
The alpha - beta electron density (typically as an array of electron density
values evaluated on a grid.)
:index:`wpart`
A partitioning scheme.