Usage

The UPFDict class is the heart of upf-tools. It is an ordered dictionary with a few extra functionalities.

class UPFDict(version, filename=None, *args, **kwargs)

Class that contains all of the information of a UPF pseudopotential file.

Note that it will usually be more convenient to create a UPFDict object using the class method UPFDict.from_upf(...) i.e.

from upf_tools import UPFDict
psp = UPFDict.from_upf("/path/to/file.upf")

instead of direct instantiation.

Parameters:

version (str, Version) – the UPF version number
filename (Union[str, Path, None]) – the name of the UPF file
args – arguments used to construct the dictionary of UPF entries (header, mesh, local, …)
kwargs – keyword arguments used to construct the dictionary of UPF entries

property filename: Path: The filename of the pseudopotential (including the path), protected to always be a Path.

classmethod from_str(string)

Create a UPFDict object from a string (typically the contents of a .upf file).

classmethod from_upf(filename)

Create a UPFDict object from a .upf file.

to_dat()

Generate a .dat file from a UPFDict object.

These files contain projectors that wannier90.x can read.

Raises:: ValueError – The pseudopotential does not contain the pseudo-wavefunctions necessary to generate a .dat file
Return type:: str
Returns:: the contents of a .dat file

to_input()

Extract the contents of the input file block.

to_ld1_input()

Extract the ld1.x input file used to generate the pseudopotential.

to_oncvpsp_input()

Extract the oncvpsp.x input file used to generate the pseudopotential.

to_str()

Serialise this UPFDict back to UPF text.

Currently only UPF v2 (the modern XML format) is supported on write. Reading is unaffected; v1 files can still be loaded but not written back out.

to_upf(filename)

Write this UPFDict to filename in UPF v2 format.

property version: Version: The UPF version of the pseudopotential file, protected to always be a Version.