nanotools.xc module

This module defines the Xc class.

class nanotools.xc.Xc(functional_id=None, functional_names=None)[source]

Bases: Base

Xc class.

functional_id

Functional id (LibXC).

Examples:

xc.functional_id = [1, 12] # LDA-PW
Type:

1D array

functional_names

Functional names (LibXC).

Examples:

xc.functional_names = ["XC_GGA_X_PBE","XC_GGA_C_PBE"]
Type:

list of strings

get_dict_of_functional_names()[source]

Returns a dict with all functional

set_functional(functional)[source]

Sets the functional.

Allowed values are:

  • LDA

  • PBE

set_functional_names(functional_names)[source]

Sets function functional_names.

The functional_id attribute is updated accordingly.

nanotools.xc.id2name(id)[source]

Converts an integer ID into a functional name.

nanotools.xc.name2id(name)[source]

Converts a functional name into it’s integer ID.