&CPMD $\ldots$ &END

ALEXANDER MIXING

ALLTOALL {SINGLE,DOUBLE}

ANDERSON MIXING

ANNEALING {IONS,ELECTRONS,CELL}

BENCHMARK

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]

DAVIDSON DIAGONALISATION

DAVIDSON PARAMETER

DEBUG CODE

DEBUG FILEOPEN

DEBUG FORCES

DEBUG MEMORY

DIIS MIXING

DIPOLE DYNAMICS {SAMPLE,WANNIER}

DISTRIBUTED LINALG {ON,OFF}

DISTRIBUTE FNL

ELECTRONIC SPECTRA

ELECTROSTATIC POTENTIAL

ELF [PARAMETER]

EMASS

ENERGYBANDS

EXTERNAL POTENTIAL {ADD}

EXTRAPOLATE WFN

FILEPATH

GDIIS

GSHELL

HAMILTONIAN CUTOFF

HARMONIC REFERENCE SYSTEM [OFF]

HESSCORE

HESSIAN [DISCO,SCHLEGEL,UNIT,PARTIAL]

FILE FUSION

FINITE DIFFERENCES

FIXRHO UPWFN

FREE ENERGY FUNCTIONAL

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 DIAGONALISATION {ALL}

LANCZOS DIAGONALISATION {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}

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], WAVEFUNCTION, COMBINED]

ORBITAL HARDNESS {LR,FD}

ORTHOGONALIZATION [LOWDIN, GRAM-SCHMIDT]

PARRINELLO-RAHMAN {NPT}

PATH INTEGRAL

PATH SAMPLING

PCG [MINIMIZE,NOPRECONDITIONING]

PRFO [MODE, MDLOCK, TRUSTP, OMIN, PRJHES, DISPLACEMENT, 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

RFO ORDER=nsorder

RHOOUT [BANDS]

SCALED MASSES [OFF]

SHIFT POTENTIAL

SPLINE [POINTS, QFUNCTION, INIT, RANGE]

STEEPEST DESCENT [ELECTRONS, IONS, CELL, NOPRECONDITIONING, 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

TEMPERATURE ELECTRON

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]

WANNIER OPTIMIZATION {SD,JACOBI}

WANNIER PARAMETER

WANNIER REFERENCE

WANNIER SERIAL

WANNIER TYPE {VANDERBILT,RESTA}

WANNIER WFNOUT [ALL,PARTIAL,LIST,DENSITY]