ergo
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.