tblite_xtb_coulomb::tb_coulomb Type Reference

Collection of Coulombic interactions. More...

Inheritance diagram for tblite_xtb_coulomb::tb_coulomb:

Public Member Functions
procedure	update (self, mol, cache)
procedure	variable_info (self)
procedure	get_energy (self, mol, cache, wfn, energies)
procedure	get_potential (self, mol, cache, wfn, pot)
procedure	get_potential_gradient (self, mol, cache, wfn, pot)
procedure	get_gradient (self, mol, cache, wfn, gradient, sigma)
procedure	info (self, verbosity, indent)
	Information on container.

Data Fields
class(coulomb_charge_type), allocatable	es2
	Isotroptic second-order electrostatics.
type(damped_multipole), allocatable	aes2
	Anisotropic second-order electrostatic.
type(onsite_thirdorder), allocatable	es3
	Onsite third-order electrostatic.

Detailed Description

Collection of Coulombic interactions.

Member Function/Subroutine Documentation

get_energy()

procedure tblite_xtb_coulomb::tb_coulomb::get_energy	(	class(tb_coulomb), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache,
		type(wavefunction_type), intent(in)	wfn,
		real(wp), dimension(:), intent(inout)	energies )

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	wfn	Wavefunction data
[in,out]	energies	Electrostatic energy

get_gradient()

procedure tblite_xtb_coulomb::tb_coulomb::get_gradient	(	class(tb_coulomb), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache,
		type(wavefunction_type), intent(in)	wfn,
		real(wp), dimension(:, :), intent(inout), contiguous	gradient,
		real(wp), dimension(:, :), intent(inout), contiguous	sigma )

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	wfn	Wavefunction data
[in,out]	gradient	Molecular gradient of the repulsion energy
[in,out]	sigma	Strain derivatives of the repulsion energy

get_potential()

procedure tblite_xtb_coulomb::tb_coulomb::get_potential	(	class(tb_coulomb), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache,
		type(wavefunction_type), intent(in)	wfn,
		type(potential_type), intent(inout)	pot )

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	wfn	Wavefunction data
[in,out]	pot	Density dependent potential

get_potential_gradient()

procedure tblite_xtb_coulomb::tb_coulomb::get_potential_gradient	(	class(tb_coulomb), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache,
		type(wavefunction_type), intent(in)	wfn,
		type(potential_type), intent(inout)	pot )

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	wfn	Wavefunction data
[in,out]	pot	Density dependent potential

info()

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

Information on container.

Parameters

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

Returns

Information on the container

update()

procedure tblite_xtb_coulomb::tb_coulomb::update	(	class(tb_coulomb), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache )

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container

variable_info()

procedure tblite_xtb_coulomb::tb_coulomb::variable_info

(

class(tb_coulomb), intent(in)

self

)

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/coulomb.f90