XC_GRID

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

Keywords

Keyword descriptions

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

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]