interspecies_correlation

interspecies_correlation.epc17_2(rhoE, rhoN)

Calculates the epc17-2 interspecies functional by Hammes-Schiffer

References

http://dx.doi.org/10.1021/acs.jpclett.7b01442

Parameters

• rhoE (ndarray) – Density on the grid for electrons

• rhoN (ndarray) – Density on the grid for nuclei

Notes

the dimesions of rhoE and rhoN must be the same, you have to choose the common points between the grids or calculate the extrapolation between them.

interspecies_correlation.isc_functional_selector(name)

Returns the function for a given functional name

Parameters

name (str) – Functional name