dftd3_ncoord Module


Uses


Subroutines

public subroutine add_coordination_number_derivs(mol, trans, cutoff, rcov, dEdcn, gradient, sigma)

Arguments

Type IntentOptional Attributes Name
type(structure_type), intent(in) :: mol

Molecular structure data
real(kind=wp), intent(in) :: trans(:,:)

Lattice points
real(kind=wp), intent(in) :: cutoff

Real space cutoff
real(kind=wp), intent(in) :: rcov(:)

Covalent radius
real(kind=wp), intent(in) :: dEdcn(:)

Derivative of expression with respect to the coordination number
real(kind=wp), intent(inout) :: gradient(:,:)

Derivative of the CN with respect to the Cartesian coordinates
real(kind=wp), intent(inout) :: sigma(:,:)

Derivative of the CN with respect to strain deformations

public subroutine get_coordination_number(mol, trans, cutoff, rcov, cn, dcndr, dcndL)

Geometric fractional coordination number, supports exponential counting functions.

Arguments

Type IntentOptional Attributes Name
type(structure_type), intent(in) :: mol

Molecular structure data
real(kind=wp), intent(in) :: trans(:,:)

Lattice points
real(kind=wp), intent(in) :: cutoff

Real space cutoff
real(kind=wp), intent(in) :: rcov(:)

Covalent radius
real(kind=wp), intent(out) :: cn(:)

Error function coordination number.
real(kind=wp), intent(out), optional :: dcndr(:,:,:)

Derivative of the CN with respect to the Cartesian coordinates.
real(kind=wp), intent(out), optional :: dcndL(:,:,:)

Derivative of the CN with respect to strain deformations.