5.46. xc.utils¶
Utility functions for exchange-correlation functionals.
Functions
Get the exchange-correlation energy density. | |
Get the exchange-correlation potential. | |
Handle and get exchange-correlation functionals. | |
Get the default parameters and values for a given set of functionals. | |
Calculate the relative spin polarization. | |
Mock exchange-correlation functional with no effect (spin-paired). | |
Parse exchange-correlation functional strings to the internal format. | |
Parse functional type by its ID using pylibxc. | |
Parse functional type by its ID using PySCF. | |
Parse functional strings to identify the corresponding functional type. |
Data
- eminus.xc.utils.IMPLEMENTED¶
Map functional names with their respective implementation.
- eminus.xc.utils.XC_MAP¶
Map functional shorthands to the actual functional names.
- eminus.xc.utils.ALIAS¶
Dictionary of common functional aliases.