mctc_cutoff Module

@file mctc/cutoff.f90 Provides realspace cutoff and lattice generation Realspace cutoff and lattice point generator utilities


Uses


Interfaces

public interface get_lattice_points

  • private subroutine get_lattice_points_cutoff(periodic, lat, rthr, trans)

    Create lattice points within a given cutoff

    Arguments

    Type IntentOptional Attributes Name
    logical, intent(in) :: periodic(:)

    Periodic dimensions
    real(kind=wp), intent(in) :: lat(:,:)

    Lattice parameters
    real(kind=wp), intent(in) :: rthr

    Real space cutoff
    real(kind=wp), intent(out), allocatable :: trans(:,:)

    Generated lattice points

  • private subroutine get_lattice_points_rep_3d(lat, rep, origin, trans)

    Generate lattice points from repetitions

    Arguments

    Type IntentOptional Attributes Name
    real(kind=wp), intent(in) :: lat(:,:)

    Lattice vectors
    integer, intent(in) :: rep(:)

    Repeatitions of lattice points to generate
    logical, intent(in) :: origin

    Include the origin in the generated lattice points
    real(kind=wp), intent(out), allocatable :: trans(:,:)

    Generated lattice points

Subroutines

public subroutine wrap_to_central_cell(xyz, lattice, periodic)

Arguments

Type IntentOptional Attributes Name
real(kind=wp), intent(inout) :: xyz(:,:)
real(kind=wp), intent(in) :: lattice(:,:)
logical, intent(in) :: periodic(:)