qc2.ase.dirac_io

Input/Output functions for Rose.

Attributes

_scf_energy_re
_mp_energy_re
_cc_energy_re
_cct_energy_re
_ci_energy_re

Functions

_update_dict(→ Dict[str, Any])	Updates a dict with a new key-value pair and put it at first position.
_replace_underscores(→ Dict[str, Any])	Recursively replaces underscores in dict keys and values with spaces.
_format_value(→ str)	Formats the input value.
_write_block(→ str)	Writes a block of formatted data.
write_dirac_in(input_filename, **params)	Writes DIRAC input data to a file.
read_dirac_out(→ Dict[str, Any])	Reads DIRAC output data from a file.

Module Contents

qc2.ase.dirac_io._update_dict(dictionary: Dict[str, Any], key: str, value: Any) → Dict[str, Any]

Updates a dict with a new key-value pair and put it at first position.

Parameters:

• dictionary – The original dictionary to be updated.

• key – The key of the new element to be added.

• value – The value of the new element to be added.

Returns:

The updated dictionary with the new key-value pair at first position.

qc2.ase.dirac_io._replace_underscores(dictionary: Dict[str, Any]) → Dict[str, Any]

Recursively replaces underscores in dict keys and values with spaces.

Parameters:

dictionary – The dictionary to be processed.

Returns:

The dictionary with underscores replaced by spaces.

qc2.ase.dirac_io._format_value(arg: Any) → str

Formats the input value.

Parameters:

arg – The value to be formatted.

Returns:

The formatted value as a string.

qc2.ase.dirac_io._write_block(name: str, args: Dict[str, Any]) → str

Writes a block of formatted data.

Parameters:

• name – The name of the block.

• args – The dictionary containing the data for the block.

Returns:

The formatted block as a string.

qc2.ase.dirac_io.write_dirac_in(input_filename: str, **params: Dict[str, Any])

Writes DIRAC input data to a file.

Parameters:

• input_filename – input file to be generated.

• params – Additional parameters for the DIRAC input.

Returns:

None.

qc2.ase.dirac_io._scf_energy_re

qc2.ase.dirac_io._mp_energy_re

qc2.ase.dirac_io._cc_energy_re

qc2.ase.dirac_io._cct_energy_re

qc2.ase.dirac_io._ci_energy_re

qc2.ase.dirac_io.read_dirac_out(output_filename: str) → Dict[str, Any]

Reads DIRAC output data from a file.

Parameters:

output_filename – The DIRAC output file.

Returns:

A dictionary containing the extracted data from the DIRAC output.