data_management.generate_densities

Reads files with atomic densities and write to cpp files.

Usage

usage: generate_densities.py [OPTIONS]... atomic_density_dir src_dir

positional arguments:
  atomic_density_dir    Source directory for basis set files. If combined
                        with the "-r" flag, this directory will be
                        recursively searched for basis sets.
  src_dir               Destination directory for generated source files.

options:
  -h, --help            show this help message and exit
  -r, --recursive       Toggle on recursive search through the basis set
                        source directory. (Default: OFF)
  -a ATOMS_DIR, --atoms_dir ATOMS_DIR
                        The path to where ElementNames.txt can be found.

Functions

`make_square_arr`(a[, spacer])
`_write_den_files`(→ None)
`_write_densities`(→ None)	Writes basis set data to C++ files.
`_parse_densities_dat`(→ dict)	Parse atomic density files in .dat format.
`_parse_densities`(→ dict)	Parse atomic density files of the specified format.
`main`(→ None)	Entry point function to generate atomic density files.
`parse_args`(→ argparse.Namespace)	Parse command line arguments.

Module Contents

data_management.generate_densities.make_square_arr(a: list, spacer='\n')

data_management.generate_densities._write_den_files(out_dir: str, bs_name: str, basis_set: dict, tab: str = ' ') → None

data_management.generate_densities._write_densities(src_dir: str, bases: dict, tab=' ') → None

Writes basis set data to C++ files.

Parameters:

src_dir (str) – Source directory for source files.
bases (dict) – Collection of basis sets parsed from files
tab – String representing a tab, defaults to “ ” :type tab: str, optional

data_management.generate_densities._parse_densities_dat(filepaths, sym2Z) → dict

Parse atomic density files in .dat format.

Parameters:

filepaths (list of str) – Full paths to atomic density files.
sym2Z (dict) – Mapping from lowercased atomic symbols to atomic numbers

Returns:

Collection of atomic densities sorted by basis set and element

Return type:

dict

data_management.generate_densities._parse_densities(filepaths, sym2Z, extension='.dat') → dict

Parse atomic density files of the specified format.

Parameters:

filepaths (list of str) – Full paths to atomic density files.
sym2Z (dict) – Mapping from lowercased atomic symbols to atomic numbers
extension (str, optional) – File format extension to parse, defaults to”.dat”

Raises:

RuntimeError – Unsupported atomic density file format.

Returns:

Collection of atomic densities sorted by basis set and element

Return type:

dict

data_management.generate_densities.main(args: argparse.Namespace) → None

Entry point function to generate atomic density files.

Parameters:: args (argparse.Namespace) – Command line argument namespace

data_management.generate_densities.parse_args() → argparse.Namespace

Parse command line arguments.

Returns:: Values of command line arguments.
Return type:: argparse.Namespace