geometryoptimizationmodule Module Reference

A Module For Geometry Optimization. More...

Functions/Subroutines
subroutine, public	purificationextrapolate (PreviousDensity, Overlap, nel, NewDensity, solver_parameters_in)
	Create a new guess at the Density Matrix after updating the geometry. Based on the purification algorithm in [7] . More...
subroutine, public	lowdinextrapolate (PreviousDensity, OldOverlap, NewOverlap, NewDensity, solver_parameters_in)
	Create a new guess at the Density Matrix after updating the geometry. Based on the lowdin algorithm in [3] . More...

Detailed Description

A Module For Geometry Optimization.

Function/Subroutine Documentation

lowdinextrapolate()

subroutine, public geometryoptimizationmodule::lowdinextrapolate	(	type(distributedsparsematrix_t), intent(in)	PreviousDensity,
		type(distributedsparsematrix_t), intent(in)	OldOverlap,
		type(distributedsparsematrix_t), intent(in)	NewOverlap,
		type(distributedsparsematrix_t), intent(inout)	NewDensity,
		type(iterativesolverparameters_t), intent(in), optional	solver_parameters_in
	)

Create a new guess at the Density Matrix after updating the geometry. Based on the lowdin algorithm in [3] .

Parameters

[in]	PreviousDensity	to extrapolate from.
[in]	OldOverlap	the overlap matrix of the old geometry.
[in]	NewOverlap	the overlap matrix of the new geometry.
[out]	NewDensity	the extrapolated density.
[in]	solver_parameters_in	parameters for the solver

purificationextrapolate()

subroutine, public geometryoptimizationmodule::purificationextrapolate	(	type(distributedsparsematrix_t), intent(in)	PreviousDensity,
		type(distributedsparsematrix_t), intent(in)	Overlap,
		integer, intent(in)	nel,
		type(distributedsparsematrix_t), intent(inout)	NewDensity,
		type(iterativesolverparameters_t), intent(in), optional	solver_parameters_in
	)

Create a new guess at the Density Matrix after updating the geometry. Based on the purification algorithm in [7] .

Parameters

[in]	PreviousDensity	to extrapolate from.
[in]	Overlap	the overlap matrix of the new geometry.
[in]	nel	the number of electrons.
[out]	NewDensity	the extrapolated density.
[in]	solver_parameters_in	parameters for the solver