tcutility.data package#

Submodules#

tcutility.data.atom module#

parse_element(val)[source]#

Parse a str or int to an atom number.

Parameters:

val – Element name, symbol or atom number.

Returns:

Atom number corresponding to val.

Examples

parse_element('Hydrogen') == 1
parse_element('C') == 6
parse_element(23) == 23
radius(element)[source]#
Parameters:

element – the symbol, name or atom number of the element. See parse_element().

Returns:

The empirical covalent radius of an element in angstroms, up to element 96.

color(element, mode='rgb')[source]#
Parameters:

  • element – the symbol, name or atom number of the element. See parse_element().

  • mode (str) – the type of color to return. Can be rgb or hex.

Returns:

The standard CPK colors of the elements, up to element 109. If the mode is rgb returns a tuple of RGB values between 0 and 255.

atom_number(element)[source]#
symbol(element)[source]#
element(element)[source]#

tcutility.data.basis_sets module#

number_of_orbitals(element, basis_set)[source]#

Get the number of atomic orbitals for a certain element and basis-set.

Parameters:

  • element – the element for which to get the number of AOs.

  • basis_set – the basis-set for which to get the number of AOs.

Warning

This function currently only works for the following basis-sets: [SZ, DZ, DZP, TZP, TZ2P, TZ2P-J, mTZ2P, QZ4P, QZ4P-J, jcpl]. It also only works for no-frozen-core calculations with NOSYM symmetry.

number_of_virtuals(element, basis_set)[source]#

Get the number of virtual atomic orbitals for a certain element and basis-set. The number of virtuals is equal to the total number of AOs minus half the number of electrons in the atom.

Parameters:

  • element – the element for which to get the number of AOs.

  • basis_set – the basis-set for which to get the number of AOs.

Warning

This function currently only works for the following basis-sets: [SZ, DZ, DZP, TZP, TZ2P, TZ2P-J, mTZ2P, QZ4P, QZ4P-J, jcpl]. It also only works for no-frozen-core calculations with NOSYM symmetry.

tcutility.data.cosmo module#

tcutility.data.functionals module#

Module used for obtaining information about exchange-correlation functionals. For example, it can be useful to obtain

get_functional(functional_name)[source]#

Return information about a given functional.

Parameters:

functional_name (str) – the name of the functional. It should exist in the get_available_functionals() keys.

Return type:

Result

Returns:

A Result object containing information about the functional if it exists. Else it will return None.

See also

get_available_functionals() for an overview of the information returned.

functional_name_from_path_safe_name(path_safe_name)[source]#

Return information about a given functional given its path-safe name. This can be useful when you want to know the functional from a path name.

Return type:

Result

Returns:

A Result object containing information about the functional if it exists. Else it will return None.

See also

get_available_functionals() for an overview of the information returned.

get_available_functionals()[source]#

Function that returns a dictionary of all available XC-functionals.

Returns:

A Result object containing information about all available XC-functionals.

The functional names are stored as the keys and the functional information is stored as the values. The values contain the following information:

  • name (str) - the name of the functional.

  • path_safe_name (str) - the name of the functional made suitable for file paths.

    This name is the same as the normal name, but without parentheses. Asterisks are replaced with lower-case s.

  • name_no_disp (str) - the name of functional without the dispersion correction.

  • category (str) - the category the functional belongs to.

  • dispersion (str) - the dispersion correction part of the functional name.

  • dispersion_name (str) - the name of the dispersion correction as it would be written in ADF.

  • includes_disp (bool) - whether the functional already includes a dispersion correction.

  • use_libxc (bool) - whether the functional is from the LibXC library.

  • available_in_adf (bool) - whether the functional is available in ADF.

  • available_in_band (bool) - whether the functional is available in BAND.

  • available_in_orca (bool) - whether the functional is available in ORCA.

  • adf_settings (:class:`Result <tcutility.results.result.Result>`) - the settings that are used to select the functional in the ADF input.

  • name_latex (str) - the name of the functional formatted to be used with LaTeX renderers.

  • name_html (str) - the name of the functional formatted to be used with HTML renderers.

  • dois (List[str]) - a list of relevant dois for this functional.

tcutility.data.molecules module#

get(name)[source]#
get_molecules(tags=None)[source]#

Module contents#