d3_lowrank_config Derived Type

type, public :: d3_lowrank_config

Setup of the separable representation of the reference C6 coefficients


Components

Type Visibility Attributes Name Initial
real(kind=wp), public :: kcut = 0.0_wp

Reciprocal space cutoff, zero selects the cutoff from the damping radii
integer, public :: mesh = 0

Number of mesh points for the particle mesh evaluation, zero derives the mesh from the reciprocal space cutoff and a negative value sums over the reciprocal lattice directly
integer, public :: rank = 0

Requested rank of the expansion, zero selects the rank from the tolerance
real(kind=wp), public :: tolerance = 1.0e-4_wp

Requested maximum relative error of the reference C6 coefficients

Source Code

   type :: d3_lowrank_config

      !> Requested rank of the expansion, zero selects the rank from the tolerance
      integer :: rank = 0

      !> Requested maximum relative error of the reference C6 coefficients
      real(wp) :: tolerance = 1.0e-4_wp

      !> Reciprocal space cutoff, zero selects the cutoff from the damping radii
      real(wp) :: kcut = 0.0_wp

      !> Number of mesh points for the particle mesh evaluation, zero derives the
      !> mesh from the reciprocal space cutoff and a negative value sums over the
      !> reciprocal lattice directly
      integer :: mesh = 0

   end type d3_lowrank_config