dft Directory Reference

Files
file	aos.cc
	Blocked version of orbtial evaluation routines.
file	aos.h [code]
	Blocked version of orbtial evaluation routines.
file	cubature_rules.cc
	Code for various cubature rules that can be used for numerical integration.
file	cubature_rules.h [code]
	Code for various cubature rules that can be used for numerical integration.
file	dft.h [code]
	Definitions exported by the DFT module.
file	dft_common.cc
	Common DFT routines.
file	dft_common.h [code]
	Common DFT routines.
file	fun-becke.c
	implementation of Becke(88) functional and its derivatives.
file	fun-cam.c
	General CAM functional.
file	fun-gga.c
	Implementation of a functional being a linear combination of other functionals.
file	fun-kt.c
	Implementation of KT functional and its derivatives.
file	fun-lb94.c
	LB94 implementation.
file	fun-lyp.c
	Implementation of LYP functional and its derivatives.
file	fun-optx.c
	Implementation of OPTX exchange functional and its derivatives.
file	fun-p86c.c
	P86c implementation.
file	fun-pbec.c
	PBEc implementation.
file	fun-pbex.c
	PBEx implementation.
file	fun-pw86x.c
	The PW86 exchange functional and its derivative.
file	fun-pw91c.c
	PW91C implementation.
file	fun-pw91x.c
	PW91X implementation.
file	fun-pw92c.c
	PW92C functional implementation.
file	fun-pz81.c
	Partially automatically generated PZ81 functional.
file	fun-slater.c
	Implementation of Slater functional and its derivatives .
file	fun-tester.cc
	Program for testing functional routines in the DFT module.
file	fun-vwn.c
	implementation of VWN functional and its derivatives.
file	functionals.c
	General functional selection and input processing.
file	functionals.h [code]
	Functional library interface.
file	grid_atomic.cc
	Implements radial grid generators.
file	grid_atomic.h [code]
	Implements shared parts of the grid generation code.
file	grid_hicu.cc
	Hierarchical Cubature (HiCu) grid generation.
file	grid_hicu.h [code]
	Hierarchical Cubature (HiCu) grid generation.
file	grid_interface.h [code]
	Grid Generator interface.
file	grid_matrix.h [code]
	Generic matrix interface.
file	grid_params.h [code]
	Code organizing various settings related to grids used for numerical integration.
file	grid_reader.cc
	Grid Generator interface.
file	grid_reader.h [code]
	Grid Generator interface.
file	grid_stream.cc
	This is a streaming version of the linearly-scaling grid generator.
file	grid_stream.h [code]
	Streaming grid generator.
file	integrator.cc
	The DFT integrator.
file	integrator.h [code]
	The DFT integrator interface.
file	lebedev_laikov.cc
	Evaluate angular grid of requested order.
file	lebedev_laikov.h [code]
	Headers of lebedev_laikov.c.
file	lin_trans.cc
	Blocked DFT Linear Response contribution evaluator.
file	lin_trans.h [code]
	Blocked DFT Linear Response contribution evaluator.
file	rho-mat.cc
	Functions for density and gradient evaluation.
file	rho-mat.h [code]
	Density and gradient evaluation interface.
file	sparse_matrix.cc
	The implementation of sparse matrix optimized for XC integration.
file	sparse_matrix.h [code]
	Declares a sparse matrix optimized for the XC code.
file	sparse_pattern.cc
	Class that can be used to store sparse matrix patterns.
file	sparse_pattern.h [code]
	Class that can be used to store sparse matrix patterns.
file	xc_evaluators.h [code]
	defines LDA and GGA evaluators that work both for dense and sparse matrices.
file	xc_matrix.cc
	The XC matrix evaluator.
file	xc_matrix.h [code]
	contains the interface of xc_matrix.cc
file	xc_matrix_sparse.cc
	The sparse XC matrix evaluator.
file	xc_matrix_sparse.h [code]
	The sparse XC matrix evaluator.