2.9. HORTON dictionary of variables¶
For a full list of class names and variables, consult the Index.
The following naming rules are used in the HORTON source code:
- Lower and upper case is used according to PEP8. In share:
CamelCasefor class names,
lower_casefor 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.
- When a variable represents a number of elements of some kind, the prefix
nis used, e.g.
- For integer loop variables, use the prefix
iatom. (Often a single
jare still used for this purpose.)
2.9.2. Variable names and prefixes¶
- Common prefix for a variable related to an atom. (Used when similar
variables exist that are not related to atoms, e.g.
- 3D Cartesian coordinates of the nuclei. (Singular form is also used for the coordinate of a single atom.)
- A density matrix. (
dm_betafor spin-summed, spin difference, alpha and beta density matrices.)
- er or electron_repulsion
- The electron repulsion two-body operator.
- A Fock matrix.
- An expansion of orbitals in a basis set, with orbital energies and
occupation numbers. (
exp_betaare typically used for alpha and beta orbitals, respectively.)
- The specification of an integration grid: the Cartesian coordinates of all the grid points and the corresponding integration weights.
- An (effective) hamiltonian.
- kin or kinetic
- The kinetic energy operator.
- The spin-summed electron density (typically as an array of electron density values evaluated on a grid.)
- na or nuclear_attraction
- The nuclear attraction operator.
- An array with atomic numbers. (Singular form is also used for the atomic number of a single atom.)
- The screen logger of HORTON (See horton.log.)
- An orbital basis.
- A model to assign occupation numbers to orbitals.
- olp or overlap
- The overlap operator.
- Effective core charges. (Singular form is also used for the effective core charge of a single atom.)
- An algorithm to optimize the orbitals as to minimize the energy of an effective Hamiltonian.
- The alpha - beta electron density (typically as an array of electron density values evaluated on a grid.)
- wpart or cpart
- A partitioning scheme.