tblite_xtb_gfn1::gfn1_h0spec Type Reference

Specification of the GFN1-xTB effective Hamiltonian. More...

Inheritance diagram for tblite_xtb_gfn1::gfn1_h0spec:

Public Member Functions
procedure	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_hscale (self, mol, bas, hscale)
	Generator for the enhancement factor to for scaling Hamiltonian elements.
procedure	get_shpoly (self, mol, bas, shpoly)
	Generator for the polynomial parameters for the distant dependent scaling.
procedure	get_reference_occ (self, mol, bas, refocc)
	Generator for the reference occupation numbers of the atoms.
pure type(gfn1_h0spec) function	new_gfn1_h0spec (mol)
Public Member Functions inherited from tblite_xtb_spec::tb_h0spec
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.

Data Fields
real(wp), dimension(0:2, 0:2)	kshell
real(wp), dimension(:, :), allocatable	kpair
logical, dimension(:, :), allocatable	valence

Detailed Description

Specification of the GFN1-xTB effective Hamiltonian.

Member Function/Subroutine Documentation

get_cnshift()

procedure tblite_xtb_gfn1::gfn1_h0spec::get_cnshift	(	class(gfn1_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_hscale()

procedure tblite_xtb_gfn1::gfn1_h0spec::get_hscale	(	class(gfn1_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :, :, :), intent(out)	hscale )

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_reference_occ()

procedure tblite_xtb_gfn1::gfn1_h0spec::get_reference_occ	(	class(gfn1_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(out)	refocc )

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 tblite_xtb_gfn1::gfn1_h0spec::get_selfenergy	(	class(gfn1_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(out)	selfenergy )

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 tblite_xtb_gfn1::gfn1_h0spec::get_shpoly	(	class(gfn1_h0spec), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(out)	shpoly )

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

new_gfn1_h0spec()

pure type(gfn1_h0spec) function tblite_xtb_gfn1::gfn1_h0spec::new_gfn1_h0spec

(

type(structure_type), intent(in)

mol

)

Parameters

[in]

mol

Molecular structure data

Returns

Instance of the Hamiltonian specification

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

• /home/runner/work/tblite/tblite/src/tblite/xtb/gfn1.f90