XC
Parameters needed for the calculation of the eXchange and Correlation potential [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
2ND_DERIV_ANALYTICAL
Type: logical
Default: T
Lone keyword: T
Usage: 2ND_DERIV_ANALYTICAL logical
Description: Use analytical formulas or finite differences for 2nd derivatives of XC [Edit on GitHub]
3RD_DERIV_ANALYTICAL
Type: logical
Default: F
Lone keyword: T
Usage: 3RD_DERIV_ANALYTICAL logical
Description: Use analytical formulas or finite differences for 3rd derivatives of XC [Edit on GitHub]
DENSITY_CUTOFF
Type: real
Default: 1.00000000E-010
Usage: density_cutoff 1.e-11
Description: The cutoff on the density used by the xc calculation [Edit on GitHub]
DENSITY_SMOOTH_CUTOFF_RANGE
Type: real
Default: 0.00000000E+000
Usage: DENSITY_SMOOTH_CUTOFF_RANGE {real}
Description: Parameter for the smoothing procedure in xc calculation [Edit on GitHub]
GRADIENT_CUTOFF
Type: real
Default: 1.00000000E-010
Usage: gradient_cutoff 1.e-11
Description: The cutoff on the gradient of the density used by the xc calculation [Edit on GitHub]
NSTEPS
Type: integer
Default: 3
Usage: NSTEPS 4
Description: Number of steps to consider in each direction for the numerical evaluation of XC derivatives. Must be a value from 1 to 4 (Default: 3). [Edit on GitHub]
STEP_SIZE
Type: real
Default: 1.00000000E-003
Usage: STEP_SIZE 1.0E-3
Description: Step size in terms of the first order potential for the numerical evaluation of XC derivatives [Edit on GitHub]
TAU_CUTOFF
Type: real
Default: 1.00000000E-010
Usage: tau_cutoff 1.e-11
Description: The cutoff on tau used by the xc calculation [Edit on GitHub]