ergo
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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. | |