XC

Parameters needed for the calculation of the eXchange and Correlation potential [Edit on GitHub]

Subsections

Keywords

2ND_DERIV_ANALYTICAL
3RD_DERIV_ANALYTICAL
DENSITY_CUTOFF
DENSITY_SMOOTH_CUTOFF_RANGE
FUNCTIONAL_ROUTINE
GRADIENT_CUTOFF
NSTEPS
STEP_SIZE
TAU_CUTOFF

Keyword descriptions

2ND_DERIV_ANALYTICAL: logical = T 

Lone keyword: T

Usage: 2ND_DERIV_ANALYTICAL logical

Use analytical formulas or finite differences for 2nd derivatives of XC [Edit on GitHub]

3RD_DERIV_ANALYTICAL: logical = T 

Lone keyword: T

Usage: 3RD_DERIV_ANALYTICAL logical

Use analytical formulas or finite differences for 3rd derivatives of XC [Edit on GitHub]

DENSITY_CUTOFF: real = 1.00000000E-010 

Usage: density_cutoff 1.e-11

The cutoff on the density used by the xc calculation [Edit on GitHub]

DENSITY_SMOOTH_CUTOFF_RANGE: real = 0.00000000E+000 

Usage: gradient_cutoff {real}

Parameter for the smoothing procedure in xc calculation [Edit on GitHub]

FUNCTIONAL_ROUTINE: enum = DEFAULT 

Usage: FUNCTIONAL_ROUTINE (DEFAULT|TEST_LSD|DEBUG)

Valid values:

DEFAULT Carry out exchange-correlation functional calculation
TEST_LSD Use test local-spin-density approximation code for exchange-correlation functional calculation
DEBUG Use debug new code for exchange-correlation functional calculation

Select the code for xc calculation [Edit on GitHub]

GRADIENT_CUTOFF: real = 1.00000000E-010 

Usage: gradient_cutoff 1.e-11

The cutoff on the gradient of the density used by the xc calculation [Edit on GitHub]

NSTEPS: integer = 3 

Usage: NSTEPS 4

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: real = 1.00000000E-003 

Usage: STEP_SIZE 1.0E-3

Step size in terms of the first order potential for the numerical evaluation of XC derivatives [Edit on GitHub]

TAU_CUTOFF: real = 1.00000000E-010 

Usage: tau_cutoff 1.e-11

The cutoff on tau used by the xc calculation [Edit on GitHub]