damping_param – Simple DFT-D3

type, public, abstract :: damping_param

Type-Bound Procedures

procedure(damping_kernel_interface), public, deferred :: get_damping_kernel

Pair kernel and its derivatives w.r.t. squared distance and C6 coefficient

pure subroutine damping_kernel_interface(self, izp, jzp, rvdw, r4r2, r2, c6, e, er, ec, err, erc, ecc) Prototype

Pair dispersion kernel and its partial derivatives.

Returns the pair energy contribution as a function of the squared distance and the C6 coefficient together with all first and second partial derivatives. The smooth cutoff and multiplicity are applied by the caller.

Arguments

Type	Intent		Name
class(damping_param),	intent(in)	::	self	Damping parameters
integer,	intent(in)	::	izp	Species indices of the pair
integer,	intent(in)	::	jzp	Species indices of the pair
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)	::	r2	Squared distance of the pair
real(kind=wp),	intent(in)	::	c6	C6 coefficient of the pair
real(kind=wp),	intent(out)	::	e	Pair energy and its derivatives
real(kind=wp),	intent(out)	::	er	Pair energy and its derivatives
real(kind=wp),	intent(out)	::	ec	Pair energy and its derivatives
real(kind=wp),	intent(out)	::	err	Pair energy and its derivatives
real(kind=wp),	intent(out)	::	erc	Pair energy and its derivatives
real(kind=wp),	intent(out)	::	ecc	Pair energy and its derivatives

generic, public :: get_dispersion2 => get_dispersion2_impl, get_dispersion2_compat

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

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)		::	width	Width of smooth 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
type(work_partition),	intent(in),	optional	::	partition	Work partition of the atom pairs, defaults to the complete work

private subroutine get_dispersion2_compat(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Evaluation of the dispersion energy expression

deprecated: removed with the v2 API, use the interface with an explicit width

Arguments

Type	Intent	Optional		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)		::	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

procedure, public :: get_dispersion2_compat

private subroutine get_dispersion2_compat(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Evaluation of the dispersion energy expression

deprecated: removed with the v2 API, use the interface with an explicit width

Arguments

Type	Intent	Optional		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)		::	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

procedure, public :: get_dispersion2_ewald

Evaluate the two-body dispersion energy by Ewald summation

private subroutine get_dispersion2_ewald(self, mol, disp, gwvec, gwdcn, energies, dEdcn, gradient, sigma, error, partition)

Evaluate the two-body dispersion energy by summation over the reciprocal lattice.

Requires a separable representation of the C6 coefficients in the dispersion model and a damping function supporting the Ewald summation.

Arguments

Type	Intent	Optional	Attributes		Name
class(damping_param),	intent(in)			::	self	Damping parameters
class(structure_type),	intent(in)			::	mol	Molecular structure data
class(d3_model),	intent(in)			::	disp	Dispersion model
real(kind=wp),	intent(in)			::	gwvec(:,:)	Weighting function for the atomic reference systems
real(kind=wp),	intent(in),	optional		::	gwdcn(:,:)	Derivative of the weighting function w.r.t. the coordination number
real(kind=wp),	intent(inout)			::	energies(:)	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
type(error_type),	intent(out),		allocatable	::	error	Error handling
type(work_partition),	intent(in),	optional		::	partition	Work partition of the reciprocal space summation

procedure(dispersion_interface), public, deferred :: get_dispersion2_impl

subroutine dispersion_interface(self, mol, trans, cutoff, width, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma, partition) Prototype

Evaluation of the dispersion energy expression

Arguments

Type	Intent	Optional		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)		::	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
type(work_partition),	intent(in),	optional	::	partition	Work partition of the atom pairs, defaults to the complete work

generic, public :: get_dispersion3 => get_dispersion3_impl, get_dispersion3_compat

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

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)		::	width	Width of smooth 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
type(work_partition),	intent(in),	optional	::	partition	Work partition of the atom pairs, defaults to the complete work

private subroutine get_dispersion3_compat(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Evaluation of the dispersion energy expression

deprecated: removed with the v2 API, use the interface with an explicit width

Arguments

Type	Intent	Optional		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)		::	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

procedure, public :: get_dispersion3_compat

private subroutine get_dispersion3_compat(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Evaluation of the dispersion energy expression

deprecated: removed with the v2 API, use the interface with an explicit width

Arguments

Type	Intent	Optional		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)		::	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

procedure(dispersion3_hessian_interface), public, deferred :: get_dispersion3_hessian

Evaluate three-body contribution to the hessian

subroutine dispersion3_hessian_interface(self, mol, trans, cutoff, width, rvdw, r4r2, c6, dc6dcn, d2c6dcn2, d2c6dcnij, hessian, dEdcn, dEdcndr, dEdcndcn, partition) Prototype

Evaluation of the three-body contribution to the hessian

Arguments

Type	Intent	Optional		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)		::	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(:,:)	Derivatives of the C6 w.r.t. the coordination number
real(kind=wp),	intent(in)		::	d2c6dcn2(:,:)	Derivatives of the C6 w.r.t. the coordination number
real(kind=wp),	intent(in)		::	d2c6dcnij(:,:)	Derivatives of the C6 w.r.t. the coordination number
real(kind=wp),	intent(inout)		::	hessian(:,:)	Second derivative of the energy w.r.t. the Cartesian coordinates
real(kind=wp),	intent(inout)		::	dEdcn(:)	Derivative of the energy w.r.t. the coordination number
real(kind=wp),	intent(inout)		::	dEdcndr(:,:)	Mixed derivative w.r.t. coordination number and Cartesian coordinates
real(kind=wp),	intent(inout)		::	dEdcndcn(:,:)	Second derivative w.r.t. the coordination numbers
type(work_partition),	intent(in),	optional	::	partition	Work partition of the atom pairs, defaults to the complete work

procedure(dispersion_interface), public, deferred :: get_dispersion3_impl

subroutine dispersion_interface(self, mol, trans, cutoff, width, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma, partition) Prototype

Evaluation of the dispersion energy expression

Arguments

Type	Intent	Optional		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)		::	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
type(work_partition),	intent(in),	optional	::	partition	Work partition of the atom pairs, defaults to the complete work

procedure, public :: get_fourier_terms

Reciprocal space representation of the damped pair potential

private pure subroutine get_fourier_terms(self, izp, jzp, rvdw, r4r2, terms, nterm)

Reciprocal space representation of the damped pair potential.

Only meaningful for damping functions reporting support for the Ewald summation, all others contribute no terms.

Arguments

Type	Intent		Name
class(damping_param),	intent(in)	::	self	Damping parameters
integer,	intent(in)	::	izp	Species indices of the pair
integer,	intent(in)	::	jzp	Species indices of the pair
real(kind=wp),	intent(in)	::	rvdw(:,:)	Van-der-Waals radii for damping function
real(kind=wp),	intent(in)	::	r4r2(:)	Expectation values for C8 extrapolation
type(fourier_term),	intent(out)	::	terms(:)	Terms of the damped pair potential
integer,	intent(out)	::	nterm	Number of terms of the damped pair potential

generic, public :: get_pairwise_dispersion2 => get_pairwise_dispersion2_impl, get_pairwise_dispersion2_compat

private subroutine get_pairwise_dispersion2(self, mol, trans, cutoff, width, 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)	::	width	Width of smooth 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

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

Evaluation of the pairwise representation of the dispersion energy

deprecated: removed with the v2 API, use the interface with an explicit width

Arguments

Type	Intent		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)	::	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(:,:)	Pairwise representation of the dispersion energy

procedure, public :: get_pairwise_dispersion2_compat

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

Evaluation of the pairwise representation of the dispersion energy

deprecated: removed with the v2 API, use the interface with an explicit width

Arguments

Type	Intent		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)	::	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(:,:)	Pairwise representation of the dispersion energy

procedure(pairwise_dispersion_interface), public, deferred :: get_pairwise_dispersion2_impl

subroutine pairwise_dispersion_interface(self, mol, trans, cutoff, width, rvdw, r4r2, c6, energy) Prototype

Evaluation of the pairwise representation of the dispersion energy

Arguments

Type	Intent		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)	::	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(:,:)	Pairwise representation of the dispersion energy

generic, public :: get_pairwise_dispersion3 => get_pairwise_dispersion3_impl, get_pairwise_dispersion3_compat

private subroutine get_pairwise_dispersion3(self, mol, trans, cutoff, width, 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)	::	width	Width of smooth 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

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

Evaluation of the pairwise representation of the dispersion energy

deprecated: removed with the v2 API, use the interface with an explicit width

Arguments

Type	Intent		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)	::	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(:,:)	Pairwise representation of the dispersion energy

procedure, public :: get_pairwise_dispersion3_compat

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

Evaluation of the pairwise representation of the dispersion energy

deprecated: removed with the v2 API, use the interface with an explicit width

Arguments

Type	Intent		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)	::	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(:,:)	Pairwise representation of the dispersion energy

procedure(pairwise_dispersion_interface), public, deferred :: get_pairwise_dispersion3_impl

subroutine pairwise_dispersion_interface(self, mol, trans, cutoff, width, rvdw, r4r2, c6, energy) Prototype

Evaluation of the pairwise representation of the dispersion energy

Arguments

Type	Intent		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)	::	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(:,:)	Pairwise representation of the dispersion energy

procedure, public :: has_threebody

Whether the three-body term contributes to the energy

private pure function has_threebody(self) result(has)

Whether the three-body term contributes to the energy.

The three-body term reads the C6 coefficients of pairs outside the work partition, a damping function without it only needs its own pairs. Assume the worst for damping functions that do not answer.

Arguments

Type	Intent	Optional	Attributes		Name
class(damping_param),	intent(in)			::	self	Damping parameters

Return Value logical

Whether the three-body term contributes

procedure, public :: supports_ewald

Whether the damping function can be evaluated by Ewald summation

private pure function supports_ewald(self) result(supported)

Whether the damping function has a known reciprocal space representation.

Damping functions which are not rational in the interatomic distance, or whose damping radius depends on the C6 coefficient, cannot be brought into the separable form required by the Ewald summation.

Arguments

Type	Intent	Optional	Attributes		Name
class(damping_param),	intent(in)			::	self	Damping parameters

Return Value logical

Whether the damping function can be evaluated in reciprocal space

Source Code

   type, abstract :: damping_param
   contains
      generic :: get_dispersion2 => get_dispersion2_impl, get_dispersion2_compat
      procedure(dispersion_interface), deferred :: get_dispersion2_impl
      procedure :: get_dispersion2_compat => get_dispersion2_compat
      generic :: get_dispersion3 => get_dispersion3_impl, get_dispersion3_compat
      procedure(dispersion_interface), deferred :: get_dispersion3_impl
      procedure :: get_dispersion3_compat => get_dispersion3_compat
      generic :: get_pairwise_dispersion2 => get_pairwise_dispersion2_impl, get_pairwise_dispersion2_compat
      procedure(pairwise_dispersion_interface), deferred :: get_pairwise_dispersion2_impl
      procedure :: get_pairwise_dispersion2_compat => get_pairwise_dispersion2_compat
      generic :: get_pairwise_dispersion3 => get_pairwise_dispersion3_impl, get_pairwise_dispersion3_compat
      procedure(pairwise_dispersion_interface), deferred :: get_pairwise_dispersion3_impl
      procedure :: get_pairwise_dispersion3_compat => get_pairwise_dispersion3_compat
      !> Pair kernel and its derivatives w.r.t. squared distance and C6 coefficient
      procedure(damping_kernel_interface), deferred :: get_damping_kernel
      !> Evaluate three-body contribution to the hessian
      procedure(dispersion3_hessian_interface), deferred :: get_dispersion3_hessian
      !> Whether the damping function can be evaluated by Ewald summation
      procedure :: supports_ewald
      !> Whether the three-body term contributes to the energy
      procedure :: has_threebody
      !> Reciprocal space representation of the damped pair potential
      procedure :: get_fourier_terms
      !> Evaluate the two-body dispersion energy by Ewald summation
      procedure :: get_dispersion2_ewald
   end type damping_param

damping_param Derived Type

Contents

Type-Bound Procedures

Source Code

type, public, abstract :: damping_param

Type-Bound Procedures

procedure(damping_kernel_interface), public, deferred :: get_damping_kernel

pure subroutine damping_kernel_interface(self, izp, jzp, rvdw, r4r2, r2, c6, e, er, ec, err, erc, ecc) Prototype

Arguments

generic, public :: get_dispersion2 => get_dispersion2_impl, get_dispersion2_compat

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

Arguments

private subroutine get_dispersion2_compat(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Arguments

procedure, public :: get_dispersion2_compat

private subroutine get_dispersion2_compat(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Arguments

procedure, public :: get_dispersion2_ewald

private subroutine get_dispersion2_ewald(self, mol, disp, gwvec, gwdcn, energies, dEdcn, gradient, sigma, error, partition)

Arguments

procedure(dispersion_interface), public, deferred :: get_dispersion2_impl

subroutine dispersion_interface(self, mol, trans, cutoff, width, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma, partition) Prototype

Arguments

generic, public :: get_dispersion3 => get_dispersion3_impl, get_dispersion3_compat

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

Arguments

private subroutine get_dispersion3_compat(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Arguments

procedure, public :: get_dispersion3_compat

private subroutine get_dispersion3_compat(self, mol, trans, cutoff, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma)

Arguments

procedure(dispersion3_hessian_interface), public, deferred :: get_dispersion3_hessian

subroutine dispersion3_hessian_interface(self, mol, trans, cutoff, width, rvdw, r4r2, c6, dc6dcn, d2c6dcn2, d2c6dcnij, hessian, dEdcn, dEdcndr, dEdcndcn, partition) Prototype

Arguments

procedure(dispersion_interface), public, deferred :: get_dispersion3_impl

subroutine dispersion_interface(self, mol, trans, cutoff, width, rvdw, r4r2, c6, dc6dcn, energy, dEdcn, gradient, sigma, partition) Prototype

Arguments

procedure, public :: get_fourier_terms

private pure subroutine get_fourier_terms(self, izp, jzp, rvdw, r4r2, terms, nterm)

Arguments

generic, public :: get_pairwise_dispersion2 => get_pairwise_dispersion2_impl, get_pairwise_dispersion2_compat

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

Arguments

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

Arguments

procedure, public :: get_pairwise_dispersion2_compat

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

Arguments

procedure(pairwise_dispersion_interface), public, deferred :: get_pairwise_dispersion2_impl

subroutine pairwise_dispersion_interface(self, mol, trans, cutoff, width, rvdw, r4r2, c6, energy) Prototype

Arguments

generic, public :: get_pairwise_dispersion3 => get_pairwise_dispersion3_impl, get_pairwise_dispersion3_compat

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

Arguments

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

Arguments

procedure, public :: get_pairwise_dispersion3_compat

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

Arguments

procedure(pairwise_dispersion_interface), public, deferred :: get_pairwise_dispersion3_impl

subroutine pairwise_dispersion_interface(self, mol, trans, cutoff, width, rvdw, r4r2, c6, energy) Prototype

Arguments

procedure, public :: has_threebody

private pure function has_threebody(self) result(has)

Arguments

Return Value logical

procedure, public :: supports_ewald

private pure function supports_ewald(self) result(supported)

Arguments

Return Value logical

Source Code