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Electronic system


file  ElecInfo.h
file  ElecMinimizer.h
file  Energies.h
file  SCF.h


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...


enum  SpinType { SpinNone, SpinZ, SpinVector, SpinOrbit }
 Spin polarization options. More...


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)
 band structure minimization
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.

Detailed Description

Enumeration Type Documentation

enum SpinType

Spin polarization options.






noncollinear magnetism (supports spin-orbit)


noncollinear but unpolarized (spin-orbit in nonmagnetic systems)