CURRENT

Description: Avoid the calculation of the state dependent perturbation term, even if the orbital centers are set at Wannier centers or at Atom centers

[Edit on GitHub]

GAUGE

Type: enum
Default: R_AND_STEP_FUNCTION
Usage: GAUGE R

Description: The gauge used to compute the induced current within GAPW.

Valid values:

R Position gauge (doesnt work well).
R_AND_STEP_FUNCTION Position and step function for the soft and the local parts, respectively.
ATOM Atoms.

[Edit on GitHub]

GAUGE_ATOM_RADIUS

Type: real
Default: 4.00000000E+000 [angstrom]
Usage: GAUGE_ATOM_RADIUS 10.0

Description: Build the gauge=atom using only the atoms within this radius.

[Edit on GitHub]

NBOX

Type: integer[3]
Default: 4 4 4
Usage: NBOX 6 6 5

Description: How many boxes along each directions

[Edit on GitHub]

ORBITAL_CENTER

Type: enum
Default: WANNIER
Usage: ORBITAL_CENTER WANNIER

Description: The orbital center.

Valid values:

WANNIER Use the Wannier centers.
COMMON Use a common center (works only for an isolate molecule).
ATOM Use the atoms as center.
BOX Boxing.

[Edit on GitHub]

RESTART_CURRENT

Type: logical
Default: F
Lone keyword: T
Usage: RESTART_CURRENT

Description: Restart the induced current density calculation from a previous run (not working yet).

[Edit on GitHub]

SELECTED_STATES_ATOM_RADIUS

Type: real
Default: 4.00000000E+000 [angstrom]
Usage: SELECTED_STATES_ATOM_RADIUS 2.0

Description: Select all the states included in the given radius around each atoms in SELECTED_STATES_ON_ATOM_LIST.

[Edit on GitHub]

SELECTED_STATES_ON_ATOM_LIST

Type: integer[ ]
Repeatable: yes
Usage: SELECTED_STATES_ON_ATOM_LIST 1 2 10

Description: Indexes of the atoms for selecting the states to be used for the response calculations.

[Edit on GitHub]

USE_OLD_GAUGE_ATOM

Type: logical
Default: T
Lone keyword: T
Usage: USE_OLD_GAUGE_ATOM T

Description: Use the old way to compute the gauge.

[Edit on GitHub]