rational_damping_param – Simple DFT-D3

type, public, extends(damping_param) :: rational_damping_param

Rational (Becke-Johnson) damping model

Components

Type	Visibility		Name
real(kind=wp),	public	::	a1
real(kind=wp),	public	::	a2
real(kind=wp),	public	::	alp
real(kind=wp),	public	::	s6
real(kind=wp),	public	::	s8
real(kind=wp),	public	::	s9

Type-Bound Procedures

procedure, public :: get_damping_kernel

Evaluate pair kernel and its derivatives

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

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

Arguments

Type	Intent		Name
class(rational_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, public :: get_dispersion2_impl => get_dispersion2

Evaluate pairwise dispersion energy expression

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(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)		::	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, public :: get_dispersion3_hessian

Evaluate ATM three-body contribution to the hessian

private subroutine get_dispersion3_hessian(self, mol, trans, cutoff, width, rvdw, r4r2, c6, dc6dcn, d2c6dcn2, d2c6dcnij, hessian, dEdcn, dEdcndr, dEdcndcn, partition)

Evaluation of the three-body contribution to the hessian

Arguments

Type	Intent	Optional		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)		::	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, public :: get_dispersion3_impl => get_dispersion3

Evaluate ATM three-body dispersion energy expression

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(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)		::	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

Arguments

Type	Intent		Name
class(rational_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, public :: get_pairwise_dispersion2_impl => get_pairwise_dispersion2

Evaluate pairwise representation of additive dispersion energy

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(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)	::	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

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, public :: get_pairwise_dispersion3_impl => get_pairwise_dispersion3

Evaluate pairwise representation of non-additive dispersion energy

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(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)	::	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

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

Arguments

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

Return Value logical

Whether the three-body term contributes

procedure, public :: supports_ewald

Rational damping has a closed form Fourier transform

private pure function supports_ewald(self) result(supported)

Rational damping has a closed form Fourier transform

Arguments

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

Return Value logical

Whether the damping function can be evaluated in reciprocal space

Source Code

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

      !> Evaluate pairwise dispersion energy expression
      procedure :: get_dispersion2_impl => get_dispersion2

      !> Evaluate ATM three-body dispersion energy expression
      procedure :: get_dispersion3_impl => get_dispersion3

      !> Whether the three-body term contributes to the energy
      procedure :: has_threebody

      !> Evaluate pairwise representation of additive dispersion energy
      procedure :: get_pairwise_dispersion2_impl => get_pairwise_dispersion2

      !> Evaluate pairwise representation of non-additive dispersion energy
      procedure :: get_pairwise_dispersion3_impl => get_pairwise_dispersion3

      !> Evaluate pair kernel and its derivatives
      procedure :: get_damping_kernel

      !> Rational damping has a closed form Fourier transform
      procedure :: supports_ewald

      !> Reciprocal space representation of the damped pair potential
      procedure :: get_fourier_terms

      !> Evaluate ATM three-body contribution to the hessian
      procedure :: get_dispersion3_hessian

   end type rational_damping_param

rational_damping_param Derived Type

Contents

Variables

Type-Bound Procedures

Source Code

type, public, extends(damping_param) :: rational_damping_param

Components

Type-Bound Procedures

procedure, public :: get_damping_kernel

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

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, public :: get_dispersion2_impl => get_dispersion2

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

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, public :: get_dispersion3_hessian

private subroutine get_dispersion3_hessian(self, mol, trans, cutoff, width, rvdw, r4r2, c6, dc6dcn, d2c6dcn2, d2c6dcnij, hessian, dEdcn, dEdcndr, dEdcndcn, partition)

Arguments

procedure, public :: get_dispersion3_impl => get_dispersion3

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

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, public :: get_pairwise_dispersion2_impl => get_pairwise_dispersion2

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

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, public :: get_pairwise_dispersion3_impl => get_pairwise_dispersion3

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

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