&CPMD $\ldots$ &END

ALEXANDER MIXING

ALLTOALL {SINGLE,DOUBLE}

ANDERSON MIXING

ANNEALING {IONS,ELECTRONS,CELL}

BENCHMARK

BERENDSEN {IONS,ELECTRONS,CELL}

BFGS

BLOCKSIZE STATES

BOGOLIUBOV CORRECTION [OFF]

BROYDEN MIXING

CENTER MOLECULE [OFF]

CHECK MEMORY

CLASSTRESS

CMASS

COMPRESS {WRITEnn}

CONJUGATE GRADIENTS {ELECTRONS,IONS}

CONVERGENCE [ORBITALS,GEOMETRY,CELL]

CONVERGENCE [ADAPT,ENERGY,CALFOR,RELAX,INITIAL]

DAMPING {IONS,ELECTRONS,CELL}

DAVIDSON DIAGONALIZATION

DAVIDSON PARAMETER

DEBUG CODE

DEBUG FILEOPEN

DEBUG FORCES

DEBUG IO

DEBUG MEMORY

DEBUG NOACC

DIIS MIXING

DIPOLE DYNAMICS {SAMPLE,WANNIER}

DISTRIBUTED LINALG {ON,OFF}

DISTRIBUTE FNL

ELECTRON TEMPERATURE

ELECTRONIC SPECTRA

ELECTROSTATIC POTENTIAL [SAMPLE=nrhoout]

ELF [PARAMETER]

EMASS

ENERGYBANDS

EXTERNAL POTENTIAL {ADD}

EXTRAPOLATE WFN {ASPC,POLY} [STORE,CSTEPS=naspc]

FFTPARM FILE [ON,OFF]

FILE FUSION

FILEPATH

FINITE DIFFERENCES

FIXRHO UPWFN

FREE ENERGY FUNCTIONAL

GDIIS

GSHELL

HAMILTONIAN CUTOFF

HARMONIC REFERENCE SYSTEM [OFF]

HESSCORE

HESSIAN [DISCO,SCHLEGEL,UNIT,PARTIAL]

IMPLICIT NEWTON RAPHSON options

INITIALIZE WAVEFUNCTION {RANDOM,ATOMS}

INTERFACE {EGO,GMX} [MULLIKEN,LOWDIN,ESP,HIRSHFELD,PCGFIRST]

INTFILE {[READ,WRITE,FILENAME]}

ISOLATED MOLECULE

KOHN-SHAM ENERGIES [OFF,NOWAVEFUNCTION]

LANCZOS DIAGONALIZATION {ALL}

LANCZOS DIAGONALIZATION {OPT,RESET=n}

LANCZOS PARAMETER [N=n] [ALL]

LBFGS [NREM,NTRUST,NRESTT,TRUSTR]

LINEAR RESPONSE

LSD

LOCAL SPIN DENSITY

MAXCPUTIME

MAXITER

MAXSTEP

MEMORY [SMALL,BIG]

MIRROR

MIXDIIS

MIXSD

MODIFIED GOEDECKER [PARAMETERS]

MOLECULAR DYNAMICS {CP,BO,PT,CLASSICAL,FILE options}

MOVERHO

MOVIE [OFF,SAMPLE]

NOGEOCHECK

NONORTHOGONAL ORBITALS [OFF]

NOSE {IONS,ELECTRONS,CELL} [ULTRA,MASSIVE,CAFES]

NOSE PARAMETERS

ODIIS [NOPRECONDITIONING,NO_RESET=nreset]

OPTIMIZE GEOMETRY [XYZ,SAMPLE]

OPTIMIZE WAVEFUNCTION

ORBITAL HARDNESS {LR,FD}

ORTHOGONALIZATION [LOWDIN,GRAM-SCHMIDT]

PARRINELLO-RAHMAN {NPT,SHOCK}

PATH INTEGRAL

PATH MINIMIZATION

PATH SAMPLING

PCG [MINIMIZE,NOPRECONDITIONING]

PRFO [MODE,MDLOCK,TRUSTP,OMIN,PRJHES,DISPLACEM,HESSTYPE]

PRFO [NVAR,CORE,TOLENV,NSMAXP]

PRFO NSVIB

PRINT {ON,OFF} options

PRINT ENERGY {ON,OFF} options

PROJECT {NONE,DIAGONAL,FULL}

PROPERTIES

QUENCH [IONS,ELECTRONS,CELL,BO]

RANDOMIZE [COORDINATES,WAVEFUNCTION],[DENSITY, CELL]

RATTLE

REAL SPACE WFN KEEP [SIZE]

RESCALE OLD VELOCITIES

RESTART [options]

RESTFILE

REVERSE VELOCITIES

RFO ORDER=nsorder

RHOOUT [BANDS,SAMPLE=nrhoout]

ROKS {SINGLET,TRIPLET},{DELOCALIZED,LOCALIZED,GOEDECKER}

SCALED MASSES [OFF]

SHIFT POTENTIAL

SPLINE [POINTS,QFUNCTION,INIT,RANGE]

SSIC

STEEPEST DESCENT [ELECTRONS,IONS,CELL,NOPREC,LINE]

STORE {OFF} [WAVEFUNCTIONS,DENSITY,POTENTIAL]

STRESS TENSOR

STRUCTURE [BONDS,ANGLES,DIHEDRALS,SELECT]

SUBTRACT [COMVEL,ROTVEL]

SURFACE HOPPING

TASKGROUPS [MINIMAL,MAXIMAL,CARTESIAN]

TDDFT

TEMPCONTROL IONS,ELECTRONS,CELL

TEMPERATURE [RAMP]

TIMESTEP

TIMESTEP ELECTRONS

TIMESTEP IONS

TRAJECTORY [OFF,XYZ,DCD,SAMPLE,BINARY,RANGE,FORCES]

TROTTER FACTOR

TROTTER FACTORIZATION OFF

QMMM [QMMMEASY]

VIBRATIONAL ANALYSIS [FD,LR,IN],[GAUSS,SAMPLE,ACLIMAX]

VDW CORRECTION [ON,OFF]

WANNIER DOS

WANNIER MOLECULAR

WANNIER OPTIMIZATION {SD,JACOBI}

WANNIER PARAMETER

WANNIER REFERENCE

WANNIER SERIAL

WANNIER TYPE {VANDERBILT,RESTA}

WANNIER WFNOUT [ALL,PARTIAL,LIST,DENSITY,SPREAD]