XC_POTENTIAL

The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no consistent xc energy available. To still get an energy expression, see ENERGY below [Edit on GitHub]

Subsections

• SAOP

Keywords

• ENERGY

Keyword descriptions

ENERGY

Type: enum
Default: NONE
Usage: ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES

Description: How to determine the total energy.

Valid values:

• NONE

• XC_FUNCTIONAL

• FUNCTIONAL

• SUM_EIGENVALUES

• SOE

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