commands | |
command.h | Provides the base class and various helpers for defining commands in the input file |
minimize.h | Provides base class for defining the minimize commands |
ParamList.h | Helper class for parsing command lines in input file |
parser.h | Functions for parsing JDFTx input files |
core | |
BlasExtra.h | Commonly used BLAS-like routines |
Coulomb_internal.h | Shared inline functions / internal declarations for Coulomb framework |
EnergyComponents.h | Represent components of the (free) energy |
GpuKernelUtils.h | Common utility functions/macros for the gpu kernels and launchers in the .cu files |
GpuUtil.h | |
GridInfo.h | Geometry of the simulation grid |
H5io.h | HDF5 helper routines |
Minimize.h | Nonlinear minimization templates |
Operators.h | Operators on ScalarField's and ScalarFieldTilde's |
Pulay.h | Pulay mixing algorithm template |
Random.h | Random number generation |
ScalarField.h | Real and complex scalar fields in real and reciprocal space |
ScalarFieldArray.h | Classes ScalarFieldArray, ScalarFieldTildeArray and just enough operators to enable CG w.r.t to them |
ScalarFieldIO.h | I/O utilities for the data arrays |
scaled.h | Template to avoid (delay) scaling operations on linear objects |
Spline.h | Spline interpolation routines |
string.h | STL strings and streams with case insensitive comparison |
tensor3.h | |
Thread.h | Utilities for threading (wrappers around std::thread) |
Units.h | Commonly used measurement units in terms of atomic units |
Util.h | Miscellaneous utilities |
vector3.h | |
VectorField.h | Generic multiplet of data arrays (and specialized to triplets for vector fields in real/reciprocal space) |
WignerSeitz.h | |
electronic | |
ExCorr_internal.h | |
ExCorr_internal_GGA.h | |
ExCorr_internal_LDA.h | |
ExCorr_internal_mGGA.h | |
operators.h | Operators specific to the electronic code |
SpeciesInfo_internal.h | Shared GPU/CPU code for ion/pseudopotential related calculations |
fluid | |
Euler.h | Various Euler angle related utilities |
Fex_LJ.h | Lennard-Jones fluids |
FluidSolver.h | |
FluidSolverParams.h | |
MixedFMT.h | Sphere mixture functional via (optionally soft) Fundamental Measure Theory |
S2quad.h | Quadratures on S2 used to generate quadratures on SO(3) |
SO3quad.h | Quadratures for SO(3) |
TranslationOperator.h |