pymatgen.core.libxcfunc module
Enumerator with the libxc identifiers. This is a low level object, client code should not interact with LibxcFunc directly but use the API provided by the Xcfunc object defined in core.xcfunc.py. Part of this module is automatically generated so be careful when refactoring stuff. Use the script ~pymatgen/dev_scripts/regen_libxcfunc.py to regenerate the enum values.
- class LibxcFunc(value)[source]
Bases:
Enum
Enumerator with the identifiers. This object is used by Xcfunc declared in xcfunc.py to create an internal representation of the XC functional. This is a low level object, client code should not interact with LibxcFunc directly but use the API provided by Xcfunc.
Init.
- Parameters:
num – Number for the xc.
- static all_families()[source]
List of strings with the libxc families. Note that XC_FAMILY if removed from the string e.g. XC_FAMILY_LDA becomes LDA
- static all_kinds()[source]
List of strings with the libxc kinds. Also in this case, the string is obtained by remove the XC_ prefix. XC_CORRELATION –> CORRELATION
- as_dict()[source]
Makes LibxcFunc obey the general json interface used in pymatgen for easier serialization.
- static from_dict(d)[source]
Makes LibxcFunc obey the general json interface used in pymatgen for easier serialization.
- property is_hyb_gga_family: bool[source]
True if this functional belongs to the hybrid + GGA family.