dftd4_damping Module

Generic interface to define damping functions for the DFT-D4 model


Uses


Abstract Interfaces

abstract interface

  • public subroutine dispersion_interface(self, mol, trans, cutoff, width, r4r2, c6, dc6dcn, dc6dq, energy, dEdcn, dEdq, gradient, sigma)

    Evaluation of the dispersion energy expression

    Arguments

    Type IntentOptional Attributes Name
    class(damping_param), intent(in) :: self

    Damping parameters
    class(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) :: width

    Width of smooth cutoff
    real(kind=wp), intent(in) :: r4r2(:)

    Expectation values for r4 over r2 operator
    real(kind=wp), intent(in) :: c6(:,:)

    C6 coefficients for all atom pairs.
    real(kind=wp), intent(in), optional :: dc6dcn(:,:)

    Derivative of the C6 w.r.t. the coordination number
    real(kind=wp), intent(in), optional :: dc6dq(:,:)

    Derivative of the C6 w.r.t. the partial charges
    real(kind=wp), intent(inout) :: energy(:)

    Dispersion energy
    real(kind=wp), intent(inout), optional :: dEdcn(:)

    Derivative of the energy w.r.t. the coordination number
    real(kind=wp), intent(inout), optional :: dEdq(:)

    Derivative of the energy w.r.t. the partial charges
    real(kind=wp), intent(inout), optional :: gradient(:,:)

    Dispersion gradient
    real(kind=wp), intent(inout), optional :: sigma(:,:)

    Dispersion virial

abstract interface

  • public subroutine pairwise_dispersion_interface(self, mol, trans, cutoff, width, r4r2, c6, energy)

    Evaluation of the pairwise representation of the dispersion energy

    Arguments

    Type IntentOptional Attributes Name
    class(damping_param), intent(in) :: self

    Damping parameters
    class(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) :: width

    Width of smooth cutoff
    real(kind=wp), intent(in) :: r4r2(:)

    Expectation values for r4 over r2 operator
    real(kind=wp), intent(in) :: c6(:,:)

    C6 coefficients for all atom pairs.
    real(kind=wp), intent(inout) :: energy(:,:)

    Pairwise representation of the dispersion energy

Derived Types

type, public, abstract ::  damping_param

Type-Bound Procedures

generic, public :: get_dispersion2 => get_dispersion2_impl, get_dispersion2_compat
procedure, public :: get_dispersion2_compat
procedure(dispersion_interface), public, deferred :: get_dispersion2_impl
generic, public :: get_dispersion3 => get_dispersion3_impl, get_dispersion3_compat
procedure, public :: get_dispersion3_compat
procedure(dispersion_interface), public, deferred :: get_dispersion3_impl
generic, public :: get_pairwise_dispersion2 => get_pairwise_dispersion2_impl, get_pairwise_dispersion2_compat
procedure, public :: get_pairwise_dispersion2_compat
procedure(pairwise_dispersion_interface), public, deferred :: get_pairwise_dispersion2_impl
generic, public :: get_pairwise_dispersion3 => get_pairwise_dispersion3_impl, get_pairwise_dispersion3_compat
procedure, public :: get_pairwise_dispersion3_compat
procedure(pairwise_dispersion_interface), public, deferred :: get_pairwise_dispersion3_impl

Subroutines

public subroutine get_dispersion2_compat(self, mol, trans, cutoff, r4r2, c6, dc6dcn, dc6dq, energy, dEdcn, dEdq, gradient, sigma)

Evaluation of the dispersion energy expression

Arguments

Type IntentOptional Attributes Name
class(damping_param), intent(in) :: self

Damping parameters
class(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) :: r4r2(:)

Expectation values for r4 over r2 operator
real(kind=wp), intent(in) :: c6(:,:)

C6 coefficients for all atom pairs.
real(kind=wp), intent(in), optional :: dc6dcn(:,:)

Derivative of the C6 w.r.t. the coordination number
real(kind=wp), intent(in), optional :: dc6dq(:,:)

Derivative of the C6 w.r.t. the partial charges
real(kind=wp), intent(inout) :: energy(:)

Dispersion energy
real(kind=wp), intent(inout), optional :: dEdcn(:)

Derivative of the energy w.r.t. the coordination number
real(kind=wp), intent(inout), optional :: dEdq(:)

Derivative of the energy w.r.t. the partial charges
real(kind=wp), intent(inout), optional :: gradient(:,:)

Dispersion gradient
real(kind=wp), intent(inout), optional :: sigma(:,:)

Dispersion virial

public subroutine get_dispersion3_compat(self, mol, trans, cutoff, r4r2, c6, dc6dcn, dc6dq, energy, dEdcn, dEdq, gradient, sigma)

Evaluation of the dispersion energy expression

Arguments

Type IntentOptional Attributes Name
class(damping_param), intent(in) :: self

Damping parameters
class(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) :: r4r2(:)

Expectation values for r4 over r2 operator
real(kind=wp), intent(in) :: c6(:,:)

C6 coefficients for all atom pairs.
real(kind=wp), intent(in), optional :: dc6dcn(:,:)

Derivative of the C6 w.r.t. the coordination number
real(kind=wp), intent(in), optional :: dc6dq(:,:)

Derivative of the C6 w.r.t. the partial charges
real(kind=wp), intent(inout) :: energy(:)

Dispersion energy
real(kind=wp), intent(inout), optional :: dEdcn(:)

Derivative of the energy w.r.t. the coordination number
real(kind=wp), intent(inout), optional :: dEdq(:)

Derivative of the energy w.r.t. the partial charges
real(kind=wp), intent(inout), optional :: gradient(:,:)

Dispersion gradient
real(kind=wp), intent(inout), optional :: sigma(:,:)

Dispersion virial

public subroutine get_pairwise_dispersion2_compat(self, mol, trans, cutoff, r4r2, c6, energy)

Evaluation of the pairwise representation of the dispersion energy

Arguments

Type IntentOptional Attributes Name
class(damping_param), intent(in) :: self

Damping parameters
class(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) :: r4r2(:)

Expectation values for r4 over r2 operator
real(kind=wp), intent(in) :: c6(:,:)

C6 coefficients for all atom pairs.
real(kind=wp), intent(inout) :: energy(:,:)

Pairwise representation of the dispersion energy

public subroutine get_pairwise_dispersion3_compat(self, mol, trans, cutoff, r4r2, c6, energy)

Evaluation of the pairwise representation of the dispersion energy

Arguments

Type IntentOptional Attributes Name
class(damping_param), intent(in) :: self

Damping parameters
class(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) :: r4r2(:)

Expectation values for r4 over r2 operator
real(kind=wp), intent(in) :: c6(:,:)

C6 coefficients for all atom pairs.
real(kind=wp), intent(inout) :: energy(:,:)

Pairwise representation of the dispersion energy