tblite_xtb_calculator::xtb_calculator Type Reference

Extended tight-binding calculator. More...

Public Member Functions
procedure	variable_info (self)
	Get information about density dependent quantities used in the energy.
procedure	info (self, verbosity, indent)
	Information on calculator.
procedure	push_back (self, cont)
	Add an interaction container.
procedure	pop (self, cont, idx)
	Remove an interaction container.

Data Fields
type(basis_type)	bas
	Basis set definition.
type(tb_hamiltonian)	h0
	Core Hamiltonian.
class(ncoord_type), allocatable	ncoord
	Coordination number for modifying the self-energies.
class(ncoord_type), allocatable	ncoord_en
	Electronegativity-weighted coordination number for modifying the self-energies.
type(tb_repulsion), allocatable	repulsion
	Repulsion energy interactions.
type(tb_coulomb), allocatable	coulomb
	Collection of all Coulombic interactions.
type(halogen_correction), allocatable	halogen
	Halogen bonding correction.
class(dispersion_type), allocatable	dispersion
	London-dispersion interaction.
real(wp)	mixer_damping = mixer_damping_default
	Parameter for self-consistent iteration mixing.
integer	max_iter = max_iter_default
	Maximum number of self-consistent iteractions.
logical	save_integrals = .false.
	Store calculated integral intermediates.
type(container_list), allocatable	interactions
	List of additional interaction containers.
character(len=:), allocatable	method
	string with method or "custom"

Detailed Description

Extended tight-binding calculator.

Member Function/Subroutine Documentation

info()

procedure tblite_xtb_calculator::xtb_calculator::info	(	class(xtb_calculator), intent(in)	self,
		integer, intent(in)	verbosity,
		character(len=*), intent(in)	indent )

Information on calculator.

Parameters

[in]	self	Instance of the interaction container
[in]	verbosity	Verbosity level
[in]	indent	Indentation level

Returns

Information on the container

pop()

procedure tblite_xtb_calculator::xtb_calculator::pop	(	class(xtb_calculator), intent(inout)	self,
		class(container_type), intent(out), allocatable	cont,
		integer, intent(in), optional	idx )

Remove an interaction container.

Parameters

[in,out]	self	Instance of the tight-binding calculator
[out]	cont	Container to be removed
[in]	idx	Index to remove container from

push_back()

procedure tblite_xtb_calculator::xtb_calculator::push_back	(	class(xtb_calculator), intent(inout)	self,
		class(container_type), intent(inout), allocatable	cont )

Add an interaction container.

Parameters

[in,out]	self	Instance of the tight-binding calculator
[in,out]	cont	Container to be added

variable_info()

procedure tblite_xtb_calculator::xtb_calculator::variable_info

(

class(xtb_calculator), intent(in)

self

)

Get information about density dependent quantities used in the energy.

Parameters

[in]

self

Instance of the electrostatic container

Returns

Information on the required potential data

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

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