dftd3_damping_zero – Simple DFT-D3

Uses

Variables

Type	Visibility	Attributes		Name		Initial
real(kind=wp),	public,	parameter	::	rs9	=	4.0_wp/3.0_wp

Derived Types

type, public, extends(damping_param) :: zero_damping_param

Zero (Chai-Head-Gordon) damping model

Components

Type	Visibility		Name
real(kind=wp),	public	::	alp
real(kind=wp),	public	::	rs6
real(kind=wp),	public	::	rs8
real(kind=wp),	public	::	s6
real(kind=wp),	public	::	s8
real(kind=wp),	public	::	s9

Type-Bound Procedures

procedure, public :: get_dispersion2	../../ Evaluate pairwise dispersion energy expression
procedure, public :: get_dispersion3	../../ Evaluate ATM three-body dispersion energy expression
procedure, public :: get_pairwise_dispersion2	../../ Evaluate pairwise representation of additive dispersion energy
procedure, public :: get_pairwise_dispersion3	../../ Evaluate pairwise representation of non-additive dispersion energy

Subroutines

public subroutine get_dispersion2(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Evaluation of the dispersion energy expression

Arguments

Type	Intent	Optional		Name
class(zero_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)		::	rvdw(:,:)	Van-der-Waals radii for damping function
real(kind=wp),	intent(in)		::	r4r2(:)	Expectation values for C8 extrapolation
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(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	::	gradient(:,:)	Dispersion gradient
real(kind=wp),	intent(inout),	optional	::	sigma(:,:)	Dispersion virial

public subroutine get_dispersion3(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Evaluation of the dispersion energy expression

Arguments

Type	Intent	Optional		Name
class(zero_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)		::	rvdw(:,:)	Van-der-Waals radii for damping function
real(kind=wp),	intent(in)		::	r4r2(:)	Expectation values for C8 extrapolation
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(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	::	gradient(:,:)	Dispersion gradient
real(kind=wp),	intent(inout),	optional	::	sigma(:,:)	Dispersion virial

public subroutine get_dispersion_derivs(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Evaluation of the dispersion energy expression

Arguments

Type	Intent		Name
class(zero_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)	::	rvdw(:,:)	Van-der-Waals radii for damping function
real(kind=wp),	intent(in)	::	r4r2(:)	Expectation values for C8 extrapolation
real(kind=wp),	intent(in)	::	c6(:,:)	C6 coefficients for all atom pairs.
real(kind=wp),	intent(in)	::	dc6dcn(:,:)	Derivative of the C6 w.r.t. the coordination number
real(kind=wp),	intent(inout)	::	energy(:)	Dispersion energy
real(kind=wp),	intent(inout)	::	dEdcn(:)	Derivative of the energy w.r.t. the coordination number
real(kind=wp),	intent(inout)	::	gradient(:,:)	Dispersion gradient
real(kind=wp),	intent(inout)	::	sigma(:,:)	Dispersion virial

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

Evaluation of the dispersion energy expression

Arguments

Type	Intent		Name
class(zero_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)	::	rvdw(:,:)	Van-der-Waals radii for damping function
real(kind=wp),	intent(in)	::	r4r2(:)	Expectation values for C8 extrapolation
real(kind=wp),	intent(in)	::	c6(:,:)	C6 coefficients for all atom pairs.
real(kind=wp),	intent(inout)	::	energy(:)	Dispersion energy

public subroutine get_pairwise_dispersion2(self, mol, trans, cutoff, rvdw, r4r2, c6, energy)

Evaluation of the dispersion energy expression projected on atomic pairs

Arguments

Type	Intent		Name
class(zero_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)	::	rvdw(:,:)	Van-der-Waals radii for damping function
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

public subroutine get_pairwise_dispersion3(self, mol, trans, cutoff, rvdw, r4r2, c6, energy)

Evaluation of the dispersion energy expression

Arguments

Type	Intent		Name
class(zero_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)	::	rvdw(:,:)	Van-der-Waals radii for damping function
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

public subroutine new_zero_damping(self, param)

Create new zero damping model

Arguments

Type	Intent	Optional	Attributes		Name
type(zero_damping_param),	intent(out)			::	self	Zero damping parameters
type(d3_param),	intent(in)			::	param	Parameters

dftd3_damping_zero Module

Contents

Variables

Derived Types

Subroutines

Uses

Variables

Derived Types

type, public, extends(damping_param) :: zero_damping_param

Components

Type-Bound Procedures

Subroutines

public subroutine get_dispersion2(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Arguments

public subroutine get_dispersion3(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Arguments

public subroutine get_dispersion_derivs(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Arguments

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

Arguments

public subroutine get_pairwise_dispersion2(self, mol, trans, cutoff, rvdw, r4r2, c6, energy)

Arguments

public subroutine get_pairwise_dispersion3(self, mol, trans, cutoff, rvdw, r4r2, c6, energy)

Arguments

public subroutine new_zero_damping(self, param)

Arguments