 |
JDFTx
1.7.0
|
|
|
JDFTx
1.7.0
|
|
Files | |
| file | ElecInfo.h |
| file | ElecMinimizer.h |
| file | Energies.h |
| file | SCF.h |
Classes | |
| class | BandDavidson |
| Davidson eigensolver. More... | |
| class | BandMinimizer |
| Conjugate gradients eigen-solver. More... | |
| class | Basis |
| Wavefunction basis. More... | |
| class | QuantumNumber |
| Quantum number of Bloch state: k-point and spin. More... | |
| class | ElecInfo |
| Electronic system auxiliary information, fillings and related functions. More... | |
| struct | ElecGradient |
| Vector space entry for electronic minimization. More... | |
| class | ElecMinimizer |
| Variational total energy minimizer for electrons. More... | |
| class | ElecVars |
| Electronic variables and main energy calculator. More... | |
| class | Energies |
| Electronic energy components. More... | |
| struct | SCFvariable |
| Variable that is mixed during SCF Component names are density-like, but when mixing potential, they refer to corresponding gradient. More... | |
| class | SCF |
| Self-Consistent Field method for converging electronic state. More... | |
| struct | SCFparams |
| Parameters controlling SCF iteration. More... | |
Enumerations | |
| enum | SpinType { SpinNone , SpinZ , SpinVector , SpinOrbit } |
| Spin polarization options. More... | |
Functions | |
| vector3 | getCoord (const QuantumNumber &qnum) |
| Conversion function needed for PeriodicLookup<QuantumNumber> used for k-point reduction. | |
| void | axpy (double alpha, const ElecGradient &x, ElecGradient &y) |
| accumulate operation: y += alpha*x | |
| double | dot (const ElecGradient &x, const ElecGradient &y, double *auxContrib=0) |
| inner product (optionally retrieve auxiliary contribution) | |
| ElecGradient | clone (const ElecGradient &x) |
| create a copy | |
| void | randomize (ElecGradient &x) |
| Initialize to random numbers. | |
| void | bandMinimize (Everything &e, bool updateVxx=true, bool isInner=false) |
| band structure minimization. Update ACE representation of exact exchange operator Vxx if updateVxx = true. | |
| void | elecMinimize (Everything &e) |
| minimize electonic system | |
| void | elecFluidMinimize (Everything &e) |
| minimize electrons and fluid in a gummel loop if necessary | |
| void | convergeEmptyStates (Everything &e) |
| run bandMinimize to converge empty states (usually called from SCF / total energy calculations) | |
| double | relevantFreeEnergy (const Everything &) |
| Return the variational free-energy that should be considered for a given system. | |
| const char * | relevantFreeEnergyName (const Everything &) |
| return the name of the relevant free energy | |
| void | print_Hsub_eigs (const Everything &) |
| Print eigenvalues to logPrintf. | |
| enum SpinType |