ergo
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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. | |