► 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.h | |
Coulomb_ExchangeEval.h | |
Coulomb_internal.h | Shared inline functions / internal declarations for Coulomb framework |
CoulombIsolated.h | |
CoulombKernel.h | |
CoulombPeriodic.h | |
CoulombSlab.h | |
CoulombWire.h | |
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 |
LatticeUtils.h | |
LoopMacros.h | |
ManagedMemory.h | |
matrix3.h | |
Minimize.h | Nonlinear minimization templates |
Minimize_lBFGS.h | |
Minimize_linmin.h | |
MinimizeParams.h | |
MPIUtil.h | |
Operators.h | Operators on ScalarField's and ScalarFieldTilde's |
Operators_internal.h | |
Pulay.h | Pulay mixing algorithm template |
PulayParams.h | |
Random.h | Random number generation |
scalar.h | |
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 | |
BandDavidson.h | |
BandMinimizer.h | |
Basis.h | |
Blip.h | |
ColumnBundle.h | |
ColumnBundleTransform.h | |
common.h | |
Control.h | |
DOS.h | |
Dump.h | |
Dump_internal.h | |
ElecInfo.h | |
ElecMinimizer.h | |
ElectronScattering.h | |
ElecVars.h | |
Energies.h | |
Everything.h | |
ExactExchange.h | |
ExCorr.h | |
ExCorr_internal.h | |
ExCorr_internal_GGA.h | |
ExCorr_internal_LDA.h | |
ExCorr_internal_mGGA.h | |
ExCorr_OrbitalDep_GLLBsc.h | |
IonDynamics.h | |
IonDynamicsParams.h | |
IonicMinimizer.h | |
IonInfo.h | |
LatticeMinimizer.h | |
matrix.h | |
operators.h | Operators specific to the electronic code |
operators_internal.h | |
Polarizability.h | |
RadialFunction.h | |
RadialSchrodinger.h | |
SCF.h | |
SCFparams.h | |
SpeciesInfo.h | |
SpeciesInfo_internal.h | Shared GPU/CPU code for ion/pseudopotential related calculations |
SphericalHarmonics.h | |
symbols.h | |
Symmetries.h | |
VanDerWaals.h | |
Vibrations.h | |
► fluid | |
ConvCoupling.h | |
ErfFMTweight.h | |
Euler.h | Various Euler angle related utilities |
Fex.h | |
Fex_H2O_BondedVoids.h | |
Fex_H2O_FittedCorrelations.h | |
Fex_H2O_FittedCorrelations_internal.h | |
Fex_LJ.h | Lennard-Jones fluids |
Fex_ScalarEOS.h | |
Fex_ScalarEOS_internal.h | |
FluidComponent.h | |
FluidMixture.h | |
FluidSolver.h | |
FluidSolverParams.h | |
Fmix.h | |
IdealGas.h | |
IdealGasMonoatomic.h | |
IdealGasMuEps.h | |
IdealGasPomega.h | |
IdealGasPsiAlpha.h | |
LinearPCM.h | |
MixedFMT.h | Sphere mixture functional via (optionally soft) Fundamental Measure Theory |
MixedFMT_internal.h | |
Molecule.h | |
NonlinearPCM.h | |
PCM.h | |
PCM_internal.h | |
S2quad.h | Quadratures on S2 used to generate quadratures on SO(3) |
SaLSA.h | |
SO3quad.h | Quadratures for SO(3) |
TranslationOperator.h | |
TranslationOperator_internal.h | |
VDWCoupling.h | |
► phonon | |
Phonon.h | |
► wannier | |
Wannier.h | |
WannierMinimizer.h | |
WannierMinimizerFD.h | |
WannierMinimizerRS.h | |
config.in.h | |