Module basis_selector

Classes

[hide private]

BasisSelectorLineEdit
A line edit that can be used to select a basis set.

_BasisSelectorPopUp
The pop up window that is displayed adjacent to BasisSelectorLineEdit

UpperCaseValidator
A QValidator that converts all input to uppercase

BasisSelector
A widget for selecting a Jaguar basis set without a line edit.

Functions

[hide private]

tuple

num_basis_functions(basis_name, struc, per_atom=None, atom_num=None)
Calculate the number of basis functions for the specified structure or atom.

list

generate_description(basis_name, struc, per_atom=None, atom_num=None)
Return a description of the specified basis set applied to the given structure or atom.

str

combine_sentences(sentences)
Given a list of sentences, combine all non-None sentences.

Variables

[hide private]

NO_PS_MSG = "Pseudospectral grids not available."

Function Details

[hide private]

num_basis_functions(basis_name, struc, per_atom=None, atom_num=None)

Calculate the number of basis functions for the specified structure or atom.

Parameters:

basis_name (str) - The basis name including stars and pluses
struc (schrodinger.structure.Structure) - The structure
per_atom (dict or NoneType) - An optional dictionary of {atom index: basis name} for per-atom basis sets
atom_num (int or NoneType) - The atom index in struc to calculate the number of basis functions for. If given, the number of basis functions will be calculated for a single atom. If not given, the number of basis functions will be calculated for the entire structure.

Returns: tuple

A tuple of

The number of basis functions for struc (if atom_num is not given) or for atom atom_num(int)
Are pseudospectral grids available for the specified structure or atom (bool)

Note: Either per_atom or atom_num may be given (or neither), but not both.

generate_description(basis_name, struc, per_atom=None, atom_num=None)

Return a description of the specified basis set applied to the given structure or atom.

Parameters:

basis_name (str) - The basis set name
struc (schrodinger.structure.Structure) - The structure
per_atom (dict or NoneType) - An optional dictionary of {atom index: basis name} for per-atom basis sets
atom_num (int or NoneType) - The atom index in struc to calculate the number of basis functions for. If given, the number of basis functions will be calculated for a single atom. If not given, the number of basis functions will be calculated for the entire structure.

Returns: list

A list of four sentences describing the basis set. If a sentence does not apply to the basis set/structure combination, that location in the list will be None.

combine_sentences(sentences)

Given a list of sentences, combine all non-None sentences.

Parameters:

sentences (list) - A list of sentences, where each sentence is either a string ending in a punctuation mark or None

Returns: str

The combined sentences