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
file  cubature_rules.h [code]
file  dft.h [code]
 

Definitions exported by the DFT module.


file  dft_common.cc
 

Common DFT routines.


file  dft_common.h [code]
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
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
file  grid_hicu.h [code]
file  grid_interface.h [code]
 

Grid Generator interface.


file  grid_matrix.h [code]
file  grid_params.h [code]
file  grid_reader.cc
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]
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
file  sparse_pattern.h [code]
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]

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