XC_GRID

The xc parameters used when calculating the xc on the grid [Edit on GitHub]

Keywords

• FINE_GRID_FACTOR

• USE_FINER_GRID

• XC_DERIV

• XC_SMOOTH_RHO

Keyword descriptions

FINE_GRID_FACTOR: real = 4.00000000E+000

Aliases: FINE_XC_FACTOR

Usage: FINE_GRID_FACTOR 4.0

Factor by which the XC grid cutoff is increased when USE_FINER_GRID is active. This setting has no effect unless USE_FINER_GRID is enabled. The default of 4.0 preserves the historical finer XC grid. Smaller factors can reduce the finer-grid cost, but should be checked together with the regular MGRID cutoff convergence. [Edit on GitHub]

USE_FINER_GRID: logical = F

Lone keyword: T

Usage: use_finer_grid

Uses a finer grid only to calculate the xc [Edit on GitHub]

XC_DERIV: enum = PW

Usage: xc_deriv NN10_SMOOTH

Valid values:

• PW

• SPLINE3

• SPLINE2

• NN50_SMOOTH

• NN10_SMOOTH

• SPLINE2_SMOOTH

• NN6_SMOOTH

• SPLINE3_SMOOTH

• NN4_SMOOTH

• COLLOCATE

Mentions: ⭐Monte Carlo

The method used to compute the derivatives [Edit on GitHub]

XC_SMOOTH_RHO: enum = NONE

Usage: xc_smooth_rho nn10

Valid values:

• NONE

• NN50

• NN10

• SPLINE2

• NN6

• SPLINE3

• NN4

The density smoothing used for the xc calculation [Edit on GitHub]