tblite_coulomb_charge_type Module Reference

General isotropic second-order electrostatics model. More...

Data Types
type	coulomb_charge_type
	General second-order electrostatics. More...
interface	get_coulomb_matrix
	Evaluate coulomb matrix. More...

Functions/Subroutines
subroutine, public	get_coulomb_matrix_from_blocks (self, mol, cache, partition, amat)
	Assemble a full matrix only for callers explicitly requesting dense storage.

Detailed Description

General isotropic second-order electrostatics model.

Function/Subroutine Documentation

get_coulomb_matrix_from_blocks()

subroutine, public tblite_coulomb_charge_type::get_coulomb_matrix_from_blocks	(	class(coulomb_charge_type), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(coulomb_cache), intent(inout)	cache,
		type(work_partition), intent(in)	partition,
		real(wp), dimension(:, :), intent(out), contiguous	amat )

Assemble a full matrix only for callers explicitly requesting dense storage.

Parameters

[in]	self	Instance implementing direct local block construction
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	partition	Share of atom pairs included in the matrix
[out]	amat	Coulomb matrix, zero outside the owned pairs