dft Directory Reference

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