LOW_SPIN_ROKS

Specify the details of the low spin ROKS method. In particular, one can specify various terms added to the energy of the high spin roks configuration with an energy scaling factor, and a prescription of the spin state. With METHOD GAPW, energies and orbital derivatives are supported for LDA/GGA, hybrids (without ADMM), tau-dependent meta-GGAs, and molecular GauXC/Skala. Nuclear forces, analytical stress, and native-grid Skala are not supported with GAPW. The GauXC path requires isolated all-electron calculations with HOST execution. [Edit on GitHub]

Keywords

• ENERGY_SCALING

• SPIN_CONFIGURATION

Keyword descriptions

ENERGY_SCALING

Type: real[ ]
Usage: ENERGY_SCALING 1.0 -1.0

Description: The scaling factors for each term added to the total energy. This list should contain one number for each term added to the total energy. [Edit on GitHub]

SPIN_CONFIGURATION

Type: integer[ ]
Repeatable: yes
Usage: SPIN_CONFIGURATION 1 2

Description: For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. This keyword should be repeated, each repetition corresponding to an additional term. [Edit on GitHub]