tblite_coulomb_charge_effective::effective_coulomb Type Reference

Effective, Klopman-Ohno-type, second-order electrostatics. More...

Inheritance diagram for tblite_coulomb_charge_effective::effective_coulomb:

Public Member Functions
procedure	get_coulomb_matrix (self, mol, cache, amat)
	Evaluate Coulomb matrix.
procedure	get_coulomb_blocks (self, mol, cache, pairs, blocks)
	Evaluate the locally owned Coulomb blocks directly.
procedure	get_coulomb_derivs (self, mol, cache, qat, qsh, dadr, dadl, atrace)
	Evaluate uncontracted derivatives of Coulomb matrix.
procedure	get_coulomb_derivs_contracted (self, mol, cache, qat, qsh, gradient, sigma)
	Contract derivatives directly for gradients and strain.
Public Member Functions inherited from tblite_coulomb_charge_type::coulomb_charge_type
procedure	update (self, mol, cache)
	Update container cache.
procedure	variable_info (self)
	Get information about density dependent quantities used in the energy.
procedure	get_energy (self, mol, cache, wfn, energies)
	Evaluate selfconsistent energy of the interaction.
procedure	get_potential (self, mol, cache, wfn, pot)
	Evaluate charge dependent potential shift from the interaction.
procedure	get_potential_gradient (self, mol, cache, wfn, pot)
	Evaluate gradient of the charge dependent potential shift from the interaction.
procedure	get_gradient (self, mol, cache, wfn, gradient, sigma)
	Evaluate gradient contributions from the selfconsistent interaction.
procedure(get_coulomb_matrix), deferred	get_coulomb_matrix (self, mol, cache, amat)
	Evaluate Coulomb matrix.
procedure	get_coulomb_blocks (self, mol, cache, pairs, blocks)
	Evaluate local Coulomb blocks; the default packs the full matrix.
procedure(get_coulomb_derivs), deferred	get_coulomb_derivs (self, mol, cache, qat, qsh, dadr, dadl, atrace)
	Evaluate uncontracted derivatives of Coulomb matrix.
procedure	get_coulomb_derivs_contracted (self, mol, cache, qat, qsh, gradient, sigma)
	Accumulate charge-contracted derivatives into the gradient and strain.
Public Member Functions inherited from tblite_container_type::container_type
procedure	set_partition (self, partition)
	Assign an externally managed share of the interaction loops.
procedure	update (self, mol, cache)
	Update container cache.
procedure	variable_info (self)
	Get information about density dependent quantities used in the energy.
procedure	get_engrad (self, mol, cache, energies, gradient, sigma)
	Evaluate non-selfconsistent part of the interaction.
procedure	get_energy (self, mol, cache, wfn, energies)
	Evaluate selfconsistent energy of the interaction.
procedure	get_potential (self, mol, cache, wfn, pot)
	Evaluate charge dependent potential shift from the interaction.
procedure	get_potential_gradient (self, mol, cache, wfn, pot)
	Evaluate gradient of charge dependent potential shift from the interaction.
procedure	get_gradient (self, mol, cache, wfn, gradient, sigma)
	Evaluate gradient contributions from the selfconsistent interaction.
procedure	info (self, verbosity, indent)
	Information on container.

Data Fields
real(wp), dimension(:, :, :, :), allocatable	hubbard
	Hubbard parameter for each shell and species.
real(wp)	gexp
	Exponent of Coulomb kernel.
Data Fields inherited from tblite_coulomb_charge_type::coulomb_charge_type
logical	shell_resolved
	Whether the third order contribution is shell-dependent.
integer, dimension(:), allocatable	nshell
	Number of shells for each atom.
integer, dimension(:), allocatable	offset
	Index offset for each shell.
Data Fields inherited from tblite_container_type::container_type
character(len=:), allocatable	label
	Label identifying this contribution.
type(work_partition)	partition = serial_work_partition
	Share of the interaction loops evaluated by this instance.

Detailed Description

Effective, Klopman-Ohno-type, second-order electrostatics.

Member Function/Subroutine Documentation

get_coulomb_blocks()

procedure tblite_coulomb_charge_effective::effective_coulomb::get_coulomb_blocks	(	class(effective_coulomb), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(coulomb_cache), intent(inout)	cache,
		type(pair_list), intent(in)	pairs,
		real(wp), dimension(:, :, :), intent(out), contiguous	blocks )

Evaluate the locally owned Coulomb blocks directly.

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	pairs	Locally owned atom pairs in row order
[out]	blocks	Coulomb blocks indexed by row shell, neighbour shell, and local pair

get_coulomb_derivs()

procedure tblite_coulomb_charge_effective::effective_coulomb::get_coulomb_derivs	(	class(effective_coulomb), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(coulomb_cache), intent(inout)	cache,
		real(wp), dimension(:), intent(in)	qat,
		real(wp), dimension(:), intent(in)	qsh,
		real(wp), dimension(:, :, :), intent(out), contiguous	dadr,
		real(wp), dimension(:, :, :), intent(out), contiguous	dadl,
		real(wp), dimension(:, :), intent(out), contiguous	atrace )

Evaluate uncontracted derivatives of Coulomb matrix.

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	qat	Atomic partial charges
[in]	qsh	Shell-resolved partial charges
[out]	dadr	Derivative of interactions with respect to cartesian displacements
[out]	dadl	Derivative of interactions with respect to strain deformations
[out]	atrace	On-site derivatives with respect to cartesian displacements

get_coulomb_derivs_contracted()

procedure tblite_coulomb_charge_effective::effective_coulomb::get_coulomb_derivs_contracted	(	class(effective_coulomb), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(coulomb_cache), intent(inout)	cache,
		real(wp), dimension(:), intent(in)	qat,
		real(wp), dimension(:), intent(in)	qsh,
		real(wp), dimension(:, :), intent(inout), contiguous	gradient,
		real(wp), dimension(:, :), intent(inout), contiguous	sigma )

Contract derivatives directly for gradients and strain.

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	qat	Atomic partial charges
[in]	qsh	Shell-resolved partial charges
[in,out]	gradient	Molecular gradient to accumulate into
[in,out]	sigma	Strain derivatives to accumulate into

get_coulomb_matrix()

procedure tblite_coulomb_charge_effective::effective_coulomb::get_coulomb_matrix	(	class(effective_coulomb), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(coulomb_cache), intent(inout)	cache,
		real(wp), dimension(:, :), intent(out), contiguous	amat )

Evaluate Coulomb matrix.

Parameters

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

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

• /home/runner/work/tblite/tblite/src/tblite/coulomb/charge/effective.f90