ergo
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.