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
GRADIENT_CUTOFF
NSTEPS
STEP_SIZE
TAU_CUTOFF

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

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3RD_DERIV_ANALYTICAL

Type: logical
Default: T
Lone keyword: T
Usage: 3RD_DERIV_ANALYTICAL logical

Description: Use analytical formulas or finite differences for 3rd derivatives of XC

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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

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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

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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

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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).

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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

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TAU_CUTOFF

Type: real
Default: 1.00000000E-010
Usage: tau_cutoff 1.e-11

Description: The cutoff on tau used by the xc calculation

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