rational_damping_param Derived Type

type, public, extends(damping_param) :: rational_damping_param

Rational (Becke-Johnson) damping model


Components

Type Visibility Attributes Name Initial
real(kind=wp), public :: a1
real(kind=wp), public :: a2
real(kind=wp), public :: alp = 16.0_wp
real(kind=wp), public :: s6 = 1.0_wp
real(kind=wp), public :: s8
real(kind=wp), public :: s9 = 1.0_wp

Type-Bound Procedures

procedure, public :: get_dispersion2

Evaluate pairwise dispersion energy expression

  • private subroutine get_dispersion2(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(rational_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

procedure, public :: get_dispersion3

Evaluate ATM three-body dispersion energy expression

  • private subroutine get_dispersion3(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(rational_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

procedure, public :: get_pairwise_dispersion2

Evaluate pairwise representation of additive dispersion energy

  • private subroutine get_pairwise_dispersion2(self, mol, trans, cutoff, r4r2, c6, energy)

    Evaluation of the dispersion energy expression projected on atomic pairs

    Arguments

    Type IntentOptional Attributes Name
    class(rational_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(:,:)

    Dispersion energy

procedure, public :: get_pairwise_dispersion3

Evaluate pairwise representation of non-additive dispersion energy

  • private subroutine get_pairwise_dispersion3(self, mol, trans, cutoff, r4r2, c6, energy)

    Evaluation of the dispersion energy expression

    Arguments

    Type IntentOptional Attributes Name
    class(rational_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(:,:)

    Dispersion energy

Source Code

   type, extends(damping_param) :: rational_damping_param
      real(wp) :: s6 = 1.0_wp
      real(wp) :: s8
      real(wp) :: s9 = 1.0_wp
      real(wp) :: a1
      real(wp) :: a2
      real(wp) :: alp = 16.0_wp
   contains

      !> Evaluate pairwise dispersion energy expression
      procedure :: get_dispersion2

      !> Evaluate ATM three-body dispersion energy expression
      procedure :: get_dispersion3

      !> Evaluate pairwise representation of additive dispersion energy
      procedure :: get_pairwise_dispersion2

      !> Evaluate pairwise representation of non-additive dispersion energy
      procedure :: get_pairwise_dispersion3

   end type rational_damping_param