tblite_xtb_spec::tb_h0spec Type Reference

Specification of the effective Hamiltonian. More...

Inheritance diagram for tblite_xtb_spec::tb_h0spec:

Public Member Functions
procedure(get_selfenergy), deferred	get_selfenergy (self, mol, bas, selfenergy)
	Generator for the self energy / atomic levels of the Hamiltonian.
procedure	get_cnshift (self, mol, bas, kcn)
	Generator for the coordination number dependent shift of the self energy.
procedure	get_cnenshift (self, mol, bas, kcn_en)
	Generator for the electronegativity scaled coordination number dependent shift of the self energy.
procedure	get_q1shift (self, mol, bas, kq1)
	Generator for the linear partial charge dependent shift of the self energy.
procedure	get_q2shift (self, mol, bas, kq2)
	Generator for the quadratic partial charge dependent shift of the self energy.
procedure(get_hscale), deferred	get_hscale (self, mol, bas, hscale)
	Generator for the enhancement factor to for scaling Hamiltonian elements.
procedure	get_rad (self, mol, bas, rad)
	Generator for the atomic radii used in the distant dependent scaling.
procedure(get_shpoly), deferred	get_shpoly (self, mol, bas, shpoly)
	Generator for the polynomial parameters for the distant dependent scaling.
procedure(get_reference_occ), deferred	get_reference_occ (self, mol, bas, refocc)
	Generator for the reference occupation numbers of the atoms.
procedure	get_diat_scale (self, mol, bas, ksig, kpi, kdel)
	Generator for the diatomic frame scaling factors.

Detailed Description

Specification of the effective Hamiltonian.

An instance of the specification is consumed by the constructor of the Hamiltonian to generate the respective entries in the derived type.

Member Function/Subroutine Documentation

get_cnenshift()

procedure tblite_xtb_spec::tb_h0spec::get_cnenshift	(	class(tb_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(out)	kcn_en )

Generator for the electronegativity scaled coordination number dependent shift of the self energy.

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	kcn_en	Coordination number dependent shift

get_cnshift()

procedure tblite_xtb_spec::tb_h0spec::get_cnshift	(	class(tb_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(out)	kcn )

Generator for the coordination number dependent shift of the self energy.

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	kcn	Coordination number dependent shift

get_diat_scale()

procedure tblite_xtb_spec::tb_h0spec::get_diat_scale	(	class(tb_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(out)	ksig,
		real(wp), dimension(:, :), intent(out)	kpi,
		real(wp), dimension(:, :), intent(out)	kdel )

Generator for the diatomic frame scaling factors.

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	ksig	Diatomic frame scaling of sigma bonding contribution
[out]	kpi	Diatomic frame scaling of pi bonding contribution
[out]	kdel	Diatomic frame scaling of delta bonding contribution

get_hscale()

procedure(get_hscale), deferred tblite_xtb_spec::tb_h0spec::get_hscale ( class(tb_h0spec), intent(in) self, type(structure_type), intent(in) mol, type(basis_type), intent(in) bas, real(wp), dimension(:, :, :, :), intent(out) hscale )

pure virtual

Generator for the enhancement factor to for scaling Hamiltonian elements.

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	hscale	Scaling parameters for the Hamiltonian elements

get_q1shift()

procedure tblite_xtb_spec::tb_h0spec::get_q1shift	(	class(tb_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(out)	kq1 )

Generator for the linear partial charge dependent shift of the self energy.

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	kq1	Linear partial charge dependent shift

get_q2shift()

procedure tblite_xtb_spec::tb_h0spec::get_q2shift	(	class(tb_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(out)	kq2 )

Generator for the quadratic partial charge dependent shift of the self energy.

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	kq2	Quadratic partial charge dependent shift

get_rad()

procedure tblite_xtb_spec::tb_h0spec::get_rad	(	class(tb_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:), intent(out)	rad )

Generator for the atomic radii used in the distant dependent scaling.

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	rad	Atomic radii

get_reference_occ()

procedure(get_reference_occ), deferred tblite_xtb_spec::tb_h0spec::get_reference_occ ( class(tb_h0spec), intent(in) self, type(structure_type), intent(in) mol, type(basis_type), intent(in) bas, real(wp), dimension(:, :), intent(out) refocc )

pure virtual

Generator for the reference occupation numbers of the atoms.

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	refocc	Reference occupation numbers

get_selfenergy()

procedure(get_selfenergy), deferred tblite_xtb_spec::tb_h0spec::get_selfenergy ( class(tb_h0spec), intent(in) self, type(structure_type), intent(in) mol, type(basis_type), intent(in) bas, real(wp), dimension(:, :), intent(out) selfenergy )

pure virtual

Generator for the self energy / atomic levels of the Hamiltonian.

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	selfenergy	Self energy / atomic levels

get_shpoly()

procedure(get_shpoly), deferred tblite_xtb_spec::tb_h0spec::get_shpoly ( class(tb_h0spec), intent(in) self, type(structure_type), intent(in) mol, type(basis_type), intent(in) bas, real(wp), dimension(:, :), intent(out) shpoly )

pure virtual

Generator for the polynomial parameters for the distant dependent scaling.

Parameters

[in]	self	Instance of the Hamiltonian specification
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[out]	shpoly	Polynomial parameters for distant dependent scaleing

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/xtb/spec.f90