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Macros
#define	DEFAULT__ABCAPHEIGHT (-0.2_8)

#define	DEFAULT__ACBN0INTERSITEINTERACTION (no_8)

#define	DEFAULT__ACBN0SCREENING (1.0_8)

#define	DEFAULT__AOCOMBINEJORBITALS (no_8)

#define	DEFAULT__AOLOEWDIN (no_8)

#define	DEFAULT__AONORMALIZE (yes_8)

#define	DEFAULT__AOTHRESHOLD (0.01_8)

#define	DEFAULT__AOTRUNCATION (ao_full_8)

#define	DEFAULT__ABSORBINGBOUNDARIES (not_absorbing_8)

#define	DEFAULT__ACCELBENCHMARK (no_8)

#define	DEFAULT__ACCELDEVICE (gpu_8)

#define	DEFAULT__ACCELPLATFORM (0_8)

#define	DEFAULT__ADAPTIVELYCOMPRESSEDEXCHANGE (false_8)

#define	DEFAULT__ALLELECTRONANCPARAM (4_8)

#define	DEFAULT__ALLELECTRONSIGMA (0.6_8)

#define	DEFAULT__ALLELECTRONTYPE (no_8)

#define	DEFAULT__ANALYTICALEXTERNALSOURCE (no_8)

#define	DEFAULT__ANIMATIONMULTIFILES (false_8)

#define	DEFAULT__ANIMATIONSAMPLING (100_8)

#define	DEFAULT__AXISTYPE (inertia_8)

#define	DEFAULT__BANDSTRUCTURECOMPUTEPROJECTIONS (false_8)

#define	DEFAULT__BERKELEYGW_CALCDIPOLEMTXELS (false_8)

#define	DEFAULT__BERKELEYGW_CALCEXCHANGE (false_8)

#define	DEFAULT__BERKELEYGW_NUMBERBANDS (all_8)

#define	DEFAULT__BERKELEYGW_VMTXELNUMCONDBANDS (0_8)

#define	DEFAULT__BERKELEYGW_VMTXELNUMVALBANDS (0_8)

#define	DEFAULT__BERKELEYGW_VMTXELPOLARIZATION ((1,_8)

#define	DEFAULT__BERKELEYGW_VXC_DIAG_NMAX (nst_8)

#define	DEFAULT__BERKELEYGW_VXC_DIAG_NMIN (1_8)

#define	DEFAULT__BERKELEYGW_VXC_OFFDIAG_NMAX (nst_8)

#define	DEFAULT__BERKELEYGW_VXC_OFFDIAG_NMIN (1_8)

#define	DEFAULT__BERKELEYGW_WFN_FILENAME (WFN_8)

#define	DEFAULT__BORNCHARGESUMRULECORRECTION (true_8)

#define	DEFAULT__CGADDITIONALTERMS (no_8)

#define	DEFAULT__CGENERGYCHANGETHRESHOLD (0.1_8)

#define	DEFAULT__CGORTHOGONALIZEALL (no_8)

#define	DEFAULT__CALCINFRARED (true_8)

#define	DEFAULT__CALCNORMALMODEWFS (false_8)

#define	DEFAULT__CALCULATEDIAMAGNETICCURRENT (no_8)

#define	DEFAULT__CALCULATESELFINDUCEDMAGNETICFIELD (no_8)

#define	DEFAULT__CALCULATIONMODE (gs_8)

#define	DEFAULT__CASIDACALCFORCES (false_8)

#define	DEFAULT__CASIDACALCFORCESKERNEL (true_8)

#define	DEFAULT__CASIDACALCFORCESSCF (false_8)

#define	DEFAULT__CASIDACALCTRIPLET (false_8)

#define	DEFAULT__CASIDADISTRIBUTEDMATRIX (false_8)

#define	DEFAULT__CASIDAHERMITIANCONJUGATE (false_8)

#define	DEFAULT__CASIDAKOHNSHAMSTATES (all_8)

#define	DEFAULT__CASIDAMOMENTUMTRANSFER (0_8)

#define	DEFAULT__CASIDAPRINTEXCITATIONS (write_8)

#define	DEFAULT__CASIDAQUADRATUREORDER (5_8)

#define	DEFAULT__CASIDASPECTRUMBROADENING (0.005_8)

#define	DEFAULT__CASIDASPECTRUMENERGYSTEP (0.001_8)

#define	DEFAULT__CASIDASPECTRUMMAXENERGY (1.0_8)

#define	DEFAULT__CASIDASPECTRUMMINENERGY (0.0_8)

#define	DEFAULT__CASIDASPECTRUMROTATIONMATRIX (identity_8)

#define	DEFAULT__CASIDATHEORYLEVEL (<tt>eps_diff_8)

#define	DEFAULT__CASIDATRANSITIONDENSITIES (write_8)

#define	DEFAULT__CASIDAWEIGHTTHRESHOLD (-1._8)

#define	DEFAULT__CASIDAWRITEDISTRIBUTEDMATRIX (false_8)

#define	DEFAULT__CHEBYSHEVFILTERBOUNDMIXING (0.5_8)

#define	DEFAULT__CHEBYSHEVFILTERDEGREE (25_8)

#define	DEFAULT__CHEBYSHEVFILTERLANCZOSORDER (5_8)

#define	DEFAULT__CHEBYSHEVFILTERNITER (5_8)

#define	DEFAULT__CHECKPOINTSMEDIUMFROMFILE (no_8)

#define	DEFAULT__CONDUCTIVITYFROMFORCES (no_8)

#define	DEFAULT__CONDUCTIVITYSPECTRUMTIMESTEPFACTOR (1_8)

#define	DEFAULT__CONVABSDENS (0.0_8)

#define	DEFAULT__CONVABSEV (0.0_8)

#define	DEFAULT__CONVEIGENERROR (false_8)

#define	DEFAULT__CONVENERGY (0.0_8)

#define	DEFAULT__CONVRELDENS (1e-6_8)

#define	DEFAULT__CONVRELEV (0.0_8)

#define	DEFAULT__CONVERTEND (1_8)

#define	DEFAULT__CONVERTENERGYMAX (w_max_8)

#define	DEFAULT__CONVERTENERGYMIN (0.0_8)

#define	DEFAULT__CONVERTENERGYSTEP (<math>2_8)

#define	DEFAULT__CONVERTFTMETHOD (FAST_FOURIER_8)

#define	DEFAULT__CONVERTFILENAME ("density"_8)

#define	DEFAULT__CONVERTHOW (convert_format_8)

#define	DEFAULT__CONVERTITERATEFOLDER (true_8)

#define	DEFAULT__CONVERTOUTPUTFILENAME ("density"_8)

#define	DEFAULT__CONVERTREADSIZE (mesh%np_8)

#define	DEFAULT__CONVERTSTEP (1_8)

#define	DEFAULT__CONVERTSUBTRACT (false_8)

#define	DEFAULT__CONVERTSUBTRACTFILENAME (density_8)

#define	DEFAULT__CONVERTSUBTRACTFOLDER (._8)

#define	DEFAULT__CURRENTDENSITY (gradient_corrected_8)

#define	DEFAULT__CURRENTDENSITYFACTOR (1.0_8)

#define	DEFAULT__CURVGYGIA (0.5_8)

#define	DEFAULT__CURVGYGIALPHA (2.0_8)

#define	DEFAULT__CURVGYGIBETA (4.0_8)

#define	DEFAULT__CURVMETHOD (curv_uniform_8)

#define	DEFAULT__CURVMODINEJBAR (1/2_8)

#define	DEFAULT__CURVMODINEJLOCAL (0.25_8)

#define	DEFAULT__CURVMODINEJRANGE (2_8)

#define	DEFAULT__CURVMODINEXBAR (1/3_8)

#define	DEFAULT__DFTUBASISFROMSTATES (no_8)

#define	DEFAULT__DFTUBASISSTATES (none_8)

#define	DEFAULT__DFTUDOUBLECOUNTING (dft_u_fll_8)

#define	DEFAULT__DFTULEVEL (no_8)

#define	DEFAULT__DOSCOMPUTEPDOS (false_8)

#define	DEFAULT__DOSENERGYPOINTS (500_8)

#define	DEFAULT__DOSGAMMA (0.008_8)

#define	DEFAULT__DEBUG (no_8)

#define	DEFAULT__DEBUGTRAPSIGNALS (yes_8)

#define	DEFAULT__DEGENERACYTHRESHOLD (1e-5_8)

#define	DEFAULT__DERIVATIVESORDER (4_8)

#define	DEFAULT__DERIVATIVESSTENCIL (stencil_star_8)

#define	DEFAULT__DIMENSIONS (3_8)

#define	DEFAULT__DISABLEACCEL (yes_8)

#define	DEFAULT__DISPLACEMENT (0.01_8)

#define	DEFAULT__DOUBLEFFTPARAMETER (2.0_8)

#define	DEFAULT__DRESSEDORBITALS (false_8)

#define	DEFAULT__ELFWITHCURRENTTERM (true_8)

#define	DEFAULT__EMCALCBORNCHARGES (false_8)

#define	DEFAULT__EMCALCDIAGONALFIELD (true_8)

#define	DEFAULT__EMCALCMAGNETOOPTICS (false_8)

#define	DEFAULT__EMCALCROTATORYRESPONSE (false_8)

#define	DEFAULT__EMETA (0.0_8)

#define	DEFAULT__EMFORCENOKDOTP (false_8)

#define	DEFAULT__EMFREQSSORT (true_8)

#define	DEFAULT__EMKPOINTOUTPUT (false_8)

#define	DEFAULT__EMMAGNETOOPTICSNOHVAR (true_8)

#define	DEFAULT__EMOCCUPIEDRESPONSE (false_8)

#define	DEFAULT__EMPERTURBATIONTYPE (electric_8)

#define	DEFAULT__EMSTARTDENSITYISZEROFIELD (true_8)

#define	DEFAULT__EMSTATICELECTRICFIELD (0.01_8)

#define	DEFAULT__EMVERBOSE (false_8)

#define	DEFAULT__EMWAVEFUNCTIONSFROMSCRATCH (false_8)

#define	DEFAULT__EMWRITERESTARTDENSITIES (true_8)

#define	DEFAULT__EIGENSOLVERIMAGINARYTIME (0.1_8)

#define	DEFAULT__EIGENSOLVERMINIMIZATIONITER (0_8)

#define	DEFAULT__ENABLEPHOTONS (no_8)

#define	DEFAULT__EWALDALPHA (0.21_8)

#define	DEFAULT__EXCESSCHARGE (0.0_8)

#define	DEFAULT__EXPERIMENTALFEATURES (no_8)

#define	DEFAULT__EXTERNALCURRENT (no_8)

#define	DEFAULT__EXTRASTATES (0_8)

#define	DEFAULT__EXTRASTATESINPERCENT (0_8)

#define	DEFAULT__EXTRASTATESTOCONVERGE (<tt>ExtraStates</tt>_8)

#define	DEFAULT__FFTLIBRARY (fftw_8)

#define	DEFAULT__FFTOPTIMIZE (yes_8)

#define	DEFAULT__FFTPREPAREPLAN (fftw_measure_8)

#define	DEFAULT__FILTERPOTENTIALS (filter_ts_8)

#define	DEFAULT__FORCECOMPLEX (no_8)

#define	DEFAULT__FORCETOTALENFORCE (no_8)

#define	DEFAULT__FROMSCRATCH (false_8)

#define	DEFAULT__GOCENTER (no_8)

#define	DEFAULT__GOFIREINTEGRATOR (verlet_8)

#define	DEFAULT__GOFIREMASS (1.0_8)

#define	DEFAULT__GOLINETOL (0.1_8)

#define	DEFAULT__GOMAXITER (200_8)

#define	DEFAULT__GOMETHOD (fire_8)

#define	DEFAULT__GOOBJECTIVE (minimize_energy_8)

#define	DEFAULT__GOTOLERANCE (0.001_8)

#define	DEFAULT__GOTYPE (ions_8)

#define	DEFAULT__GAUGEFIELDDELAY (0._8)

#define	DEFAULT__GAUGEFIELDDYNAMICS (polarization_8)

#define	DEFAULT__GAUGEFIELDPROPAGATE (no_8)

#define	DEFAULT__GUESSMAGNETDENSITY (ferromagnetic_8)

#define	DEFAULT__GYROMAGNETICRATIO (2.0023193043768_8)

#define	DEFAULT__HFSINGULARITY (general_8)

#define	DEFAULT__HFSINGULARITYNK (60_8)

#define	DEFAULT__HFSINGULARITYNSTEPS (7_8)

#define	DEFAULT__HAMILTONIANAPPLYPACKED (yes_8)

#define	DEFAULT__HAMILTONIANVARIATION (hartree+fxc_8)

#define	DEFAULT__HELMHOLTZCOULOMBGAUGETOLERANCE (1e-5_8)

#define	DEFAULT__HELMHOLTZENFORCECOULOMBGAUGE (yes_8)

#define	DEFAULT__HELMHOLTZVISUALIZEBOXES (no_8)

#define	DEFAULT__HYDROSTATICPRESSURE (0.0_8)

#define	DEFAULT__INITIALIONICTEMPERATURE (0.0_8)

#define	DEFAULT__INTERACTION1D (interaction_soft_coulomb_8)

#define	DEFAULT__INTERACTION1DSCREENING (1.0_8)

#define	DEFAULT__INTERACTIONTIMING (timing_exact_8)

#define	DEFAULT__INVERTKSCONVABSDENS (1e-5_8)

#define	DEFAULT__INVERTKSGODBYMU (1.0_8)

#define	DEFAULT__INVERTKSGODBYPOWER (0.05_8)

#define	DEFAULT__INVERTKSMAXITER (200_8)

#define	DEFAULT__INVERTKSSTELLAALPHA (0.05_8)

#define	DEFAULT__INVERTKSSTELLABETA (1.0_8)

#define	DEFAULT__INVERTKSTARGETDENSITY (<tt>target_density.dat</tt>_8)

#define	DEFAULT__INVERTKSVERBOSITY (0_8)

#define	DEFAULT__INVERTKSMETHOD (iter_godby_8)

#define	DEFAULT__IONSCONSTANTVELOCITY (no_8)

#define	DEFAULT__KLIPHOTONCOC (.false._8)

#define	DEFAULT__KPOINTSGRID (<math>\Gamma</math>-point_8)

#define	DEFAULT__KPOINTSUSESYMMETRIES (no_8)

#define	DEFAULT__KSINVERSIONASYMPTOTICS (xc_asymptotics_none_8)

#define	DEFAULT__KSINVERSIONLEVEL (ks_inversion_adiabatic_8)

#define	DEFAULT__KDOTPCALCSECONDORDER (false_8)

#define	DEFAULT__KDOTPCALCULATEEFFECTIVEMASSES (true_8)

#define	DEFAULT__KDOTPETA (0.0_8)

#define	DEFAULT__KDOTPOCCUPIEDSOLUTIONMETHOD (sternheimer_eqn_8)

#define	DEFAULT__KDOTPUSENONLOCALPSEUDOPOTENTIAL (true_8)

#define	DEFAULT__KDOTPVELMETHOD (grad_vel_8)

#define	DEFAULT__LCAOCOMPLEXYLMS (false_8)

#define	DEFAULT__LCAODIAGTOL (1e-10_8)

#define	DEFAULT__LCAOEXTRAORBITALS (false_8)

#define	DEFAULT__LCAOKEEPORBITALS (yes_8)

#define	DEFAULT__LCAOMAXIMUMORBITALRADIUS (20.0_8)

#define	DEFAULT__LCAOSAVEMEMORY (false_8)

#define	DEFAULT__LCAOSCALEFACTOR (1.0_8)

#define	DEFAULT__LDBADERTHRESHOLD (0.01_8)

#define	DEFAULT__LDEND (0_8)

#define	DEFAULT__LDFILENAME ('density'_8)

#define	DEFAULT__LDIONICDIPOLE (yes_8)

#define	DEFAULT__LDITERATEFOLDER (false_8)

#define	DEFAULT__LDMULTIPOLELMAX (1_8)

#define	DEFAULT__LDOUTPUT (multipoles_8)

#define	DEFAULT__LDOUTPUTFORMAT (none_8)

#define	DEFAULT__LDOVERWRITE (true_8)

#define	DEFAULT__LDRADIIFILE ('default'_8)

#define	DEFAULT__LDRESTART (false_8)

#define	DEFAULT__LDRESTARTFOLDER ("ld.general"_8)

#define	DEFAULT__LDSTART (0_8)

#define	DEFAULT__LDSTEP (1_8)

#define	DEFAULT__LDUPDATE (false_8)

#define	DEFAULT__LDUSEATOMICRADII (false_8)

#define	DEFAULT__LRCONVABSDENS (1e-5_8)

#define	DEFAULT__LRCONVRELDENS (0.0_8)

#define	DEFAULT__LRMAXIMUMITER (200_8)

#define	DEFAULT__LRTOLADAPTIVEFACTOR (0.1_8)

#define	DEFAULT__LRTOLFINALTOL (1e-6_8)

#define	DEFAULT__LRTOLINITTOL (1e-2_8)

#define	DEFAULT__LRTOLITERWINDOW (10_8)

#define	DEFAULT__LRTOLSCHEME (tol_adaptive_8)

#define	DEFAULT__LATTICEVECTORS (simple_8)

#define	DEFAULT__LINEARMEDIUMOUTPUT (none_8)

#define	DEFAULT__LINEARMEDIUMOUTPUTDIR ("output_iter"_8)

#define	DEFAULT__LINEARSOLVER (qmr_symmetric_8)

#define	DEFAULT__LINEARSOLVERMAXITER (1000_8)

#define	DEFAULT__MPIDEBUGHOOK (no_8)

#define	DEFAULT__MAGNETICCONSTRAIN (no_8)

#define	DEFAULT__MAGNETICCONSTRAINSTRENGTH (0.01_8)

#define	DEFAULT__MAGNETICGAUGECORRECTION (gipaw_8)

#define	DEFAULT__MAXIMUMITER (200_8)

#define	DEFAULT__MAXIMUMITERBERRY (10_8)

#define	DEFAULT__MAXWELLABPMLPOWER (3.5_8)

#define	DEFAULT__MAXWELLABPMLREFLECTIONERROR (1.0e-16_8)

#define	DEFAULT__MAXWELLCOUPLINGMODE (none_8)

#define	DEFAULT__MAXWELLDIPOLEFIELD (average_8)

#define	DEFAULT__MAXWELLHAMILTONIANOPERATOR (faraday_ampere_8)

#define	DEFAULT__MAXWELLOUTPUT (none_8)

#define	DEFAULT__MAXWELLOUTPUTINTERVAL (50_8)

#define	DEFAULT__MAXWELLOUTPUTITERDIR ("output_iter"_8)

#define	DEFAULT__MAXWELLPLANEWAVESINBOX (no_8)

#define	DEFAULT__MAXWELLRESTARTWRITEINTERVAL (50_8)

#define	DEFAULT__MAXWELLTDETRSAPPROX (no_8)

#define	DEFAULT__MAXWELLTDOUTPUT (maxwell_energy_8)

#define	DEFAULT__MAXWELLTESTQUADRUPOLE (no_8)

#define	DEFAULT__MEDIUMDISPERSIONTYPE (drude_medium_8)

#define	DEFAULT__MEDIUMELECTRICSIGMA (0._8)

#define	DEFAULT__MEDIUMEPSILONFACTOR (1.0._8)

#define	DEFAULT__MEDIUMMAGNETICSIGMA (0._8)

#define	DEFAULT__MEDIUMMUFACTOR (1.0_8)

#define	DEFAULT__MEDIUMPOLEDAMPING (0_8)

#define	DEFAULT__MEDIUMPOLEENERGY (0_8)

#define	DEFAULT__MEDIUMPOLESTRENGTH (1.0_8)

#define	DEFAULT__MEDIUMWIDTH (0.0_8)

#define	DEFAULT__MEMORYLIMIT (-1_8)

#define	DEFAULT__MESHINDEXTYPE (idx_cubic_8)

#define	DEFAULT__MESHLOCALORDER (blocks_8)

#define	DEFAULT__MESHPARTITIONSTENCIL (stencil_star_8)

#define	DEFAULT__MESHPARTITIONVIRTUALSIZE (mesh_8)

#define	DEFAULT__MESHUSETOPOLOGY (false_8)

#define	DEFAULT__MIXINTERVAL (1_8)

#define	DEFAULT__MIXNUMBERSTEPS (4_8)

#define	DEFAULT__MIXING (0.3_8)

#define	DEFAULT__MIXINGKERKER (false_8)

#define	DEFAULT__MIXINGKERKERFACTOR (1.0_8)

#define	DEFAULT__MIXINGMAGNETIZATION (1.5_8)

#define	DEFAULT__MIXINGPRECONDITIONER (false_8)

#define	DEFAULT__MIXINGRESIDUAL (0.05_8)

#define	DEFAULT__MIXINGRESTART (20_8)

#define	DEFAULT__MIXINGSCHEME (broyden_8)

#define	DEFAULT__MIXINGSPINDENSITYMATRIX (false_8)

#define	DEFAULT__MULTIGRIDDERIVATIVESORDER (1_8)

#define	DEFAULT__MULTIGRIDLEVELS (4_8)

#define	DEFAULT__MULTIGRIDMAXCYCLES (50_8)

#define	DEFAULT__MULTIGRIDPOSTSMOOTHINGSTEPS (4_8)

#define	DEFAULT__MULTIGRIDPRESMOOTHINGSTEPS (1_8)

#define	DEFAULT__MULTIGRIDRESTRICTIONMETHOD (fullweight_8)

#define	DEFAULT__MULTIPOLAREXPANSIONTERMS (electric_dipole_8)

#define	DEFAULT__NDSFATIMEINTEGRATIONSTEP (0.01_8)

#define	DEFAULT__NDIMMODELMB (1_8)

#define	DEFAULT__NFFTCUTOFF (6_8)

#define	DEFAULT__NFFTGURUINTERFACE (false_8)

#define	DEFAULT__NFFTOVERSAMPLING (2_8)

#define	DEFAULT__NFFTPRECOMPUTE (NFFT_PRE_PSI_8)

#define	DEFAULT__NLOPERATORCOMPACTBOUNDARIES (no_8)

#define	DEFAULT__NPARTICLEMODELMB (0_8)

#define	DEFAULT__NTYPEPARTICLEMODELMB (1_8)

#define	DEFAULT__NUMBEROFREPLICAS (1_8)

#define	DEFAULT__OCTCHECKGRADIENT (0.0_8)

#define	DEFAULT__OCTCONTROLFUNCTIONOMEGAMAX (-1.0_8)

#define	DEFAULT__OCTCONTROLFUNCTIONREPRESENTATION (control_fourier_series_h_8)

#define	DEFAULT__OCTCONTROLFUNCTIONTYPE (controlfunction_mode_epsilon_8)

#define	DEFAULT__OCTCURRENTFUNCTIONAL (oct_no_curr_8)

#define	DEFAULT__OCTCURRENTWEIGHT (0.0_8)

#define	DEFAULT__OCTDELTA (0.0_8)

#define	DEFAULT__OCTDIRECTSTEP (0.25_8)

#define	DEFAULT__OCTDOUBLECHECK (true_8)

#define	DEFAULT__OCTDUMPINTERMEDIATE (true_8)

#define	DEFAULT__OCTEPS (1.0e-6_8)

#define	DEFAULT__OCTETA (1.0_8)

#define	DEFAULT__OCTFIXFLUENCETO (0.0_8)

#define	DEFAULT__OCTFIXINITIALFLUENCE (yes_8)

#define	DEFAULT__OCTHARMONICWEIGHT ("1"_8)

#define	DEFAULT__OCTINITIALSTATE (oct_is_groundstate_8)

#define	DEFAULT__OCTMAXITER (10_8)

#define	DEFAULT__OCTNUMBERCHECKPOINTS (0_8)

#define	DEFAULT__OCTOPTIMIZEHARMONICSPECTRUM (no_8)

#define	DEFAULT__OCTPENALTY (1.0_8)

#define	DEFAULT__OCTRANDOMINITIALGUESS (false_8)

#define	DEFAULT__OCTSCHEME (oct_zbr98_8)

#define	DEFAULT__OCTSTARTITERCURRTG (0_8)

#define	DEFAULT__OCTTARGETDENSITYFROMSTATE (no_8)

#define	DEFAULT__OCTTARGETOPERATOR (oct_tg_gstransformation_8)

#define	DEFAULT__OCTTARGETTRANSFORMSTATES (no_8)

#define	DEFAULT__OEPLEVEL (oep_kli_8)

#define	DEFAULT__OEPMIXING (1.0_8)

#define	DEFAULT__OEPMIXINGSCHEME (oep_mixing_scheme_const_8)

#define	DEFAULT__OEPREMOVEELECTRON (.false._8)

#define	DEFAULT__ONLYUSERDEFINEDINITIALSTATES (no_8)

#define	DEFAULT__OPERATEACCEL (map_8)

#define	DEFAULT__OPERATECOMPLEX (optimized_8)

#define	DEFAULT__OPERATEDOUBLE (optimized_8)

#define	DEFAULT__OPTIMIZECHEBYSHEVFILTERDEGREE (yes_8)

#define	DEFAULT__OUTPUT (none_8)

#define	DEFAULT__OUTPUTDURINGSCF (no_8)

#define	DEFAULT__OUTPUTFORMAT (0_8)

#define	DEFAULT__OUTPUTINTERVAL (50_8)

#define	DEFAULT__OUTPUTITERDIR ("output_iter"_8)

#define	DEFAULT__OUTPUTMEEND (1_8)

#define	DEFAULT__OUTPUTMEMULTIPOLES (1_8)

#define	DEFAULT__OUTPUTMESTART (1_8)

#define	DEFAULT__OUTPUTMATRIXELEMENTS (none_8)

#define	DEFAULT__OUTPUTWFSNUMBER (all_8)

#define	DEFAULT__PCMCALCMETHOD (pcm_direct_8)

#define	DEFAULT__PCMCALCULATION (no_8)

#define	DEFAULT__PCMCHARGESMEARNN (2_8)

#define	DEFAULT__PCMDEBYERELAXTIME (0.0_8)

#define	DEFAULT__PCMDRUDELDAMPING (0.0_8)

#define	DEFAULT__PCMDRUDELOMEGA (<math>\sqrt{1/(\varepsilon_0-1)}</math>_8)

#define	DEFAULT__PCMDYNAMICEPSILON (PCMStaticEpsilon_8)

#define	DEFAULT__PCMEOMINITIALCHARGES (0_8)

#define	DEFAULT__PCMEPSILONMODEL (pcm_debye_8)

#define	DEFAULT__PCMGAMESSBENCHMARK (.false._8)

#define	DEFAULT__PCMKICK (no_8)

#define	DEFAULT__PCMLOCALFIELD (no_8)

#define	DEFAULT__PCMQTOTTOL (0.5_8)

#define	DEFAULT__PCMRENORMCHARGES (.false._8)

#define	DEFAULT__PCMSMEARINGFACTOR (1.0_8)

#define	DEFAULT__PCMSOLUTE (yes_8)

#define	DEFAULT__PCMSPHERESONH (no_8)

#define	DEFAULT__PCMSTATICEPSILON (1.0_8)

#define	DEFAULT__PCMTDLEVEL (eq_8)

#define	DEFAULT__PCMTESSMINDISTANCE (0.1_8)

#define	DEFAULT__PCMTESSSUBDIVIDER (1_8)

#define	DEFAULT__PCMUPDATEITER (1_8)

#define	DEFAULT__PCMVDWRADII (pcm_vdw_optimized_8)

#define	DEFAULT__PESMASK2PENLARGEFACTOR (1.0_8)

#define	DEFAULT__PESMASKENLARGEFACTOR (1_8)

#define	DEFAULT__PESMASKFILTERCUTOFF (-1_8)

#define	DEFAULT__PESMASKINCLUDEPSIA (false_8)

#define	DEFAULT__PESMASKMODE (mask_mode_8)

#define	DEFAULT__PESMASKPLANEWAVEPROJECTION (fft_map_8)

#define	DEFAULT__PESMASKSHAPE (m_sin2_8)

#define	DEFAULT__PESMASKSPECTENERGYMAX (maxval(mask%Lk)<math>^2/2</math>_8)

#define	DEFAULT__PESMASKSTARTTIME (-1.0_8)

#define	DEFAULT__PES_FLUX_DELTAK (0.02_8)

#define	DEFAULT__PES_FLUX_KMAX (1.0_8)

#define	DEFAULT__PES_FLUX_KMIN (0.0_8)

#define	DEFAULT__PES_FLUX_LMAX (80_8)

#define	DEFAULT__PES_FLUX_STEPSPHIK (90_8)

#define	DEFAULT__PES_FLUX_STEPSTHETAK (45_8)

#define	DEFAULT__PES_SPM_OMEGAMAX (0.0_8)

#define	DEFAULT__PES_SPM_STEPSPHIR (90_8)

#define	DEFAULT__PES_SPM_STEPSTHETAR (45_8)

#define	DEFAULT__PES_SPM_RECIPE (phase_8)

#define	DEFAULT__PNFFTCUTOFF (6_8)

#define	DEFAULT__PNFFTOVERSAMPLING (2.0_8)

#define	DEFAULT__PARDOMAINS (auto_8)

#define	DEFAULT__PARKPOINTS (auto_8)

#define	DEFAULT__PAROTHER (auto_8)

#define	DEFAULT__PARALLELXC (true_8)

#define	DEFAULT__PARALLELIZATIONNUMBERSLAVES (0_8)

#define	DEFAULT__PARALLELIZATIONOFDERIVATIVES (non_blocking_8)

#define	DEFAULT__PARALLELIZATIONPOISSONALLNODES (true_8)

#define	DEFAULT__PARTICLEMASS (1.0_8)

#define	DEFAULT__PARTITIONPRINT (true_8)

#define	DEFAULT__PAULIHAMILTONIANTERMS (non_uniform_vector_potential_8)

#define	DEFAULT__PERIODICDIMENSIONS (0_8)

#define	DEFAULT__PHOTODOPINGBAND (1_8)

#define	DEFAULT__PHOTODOPINGNUMELECTRONS (0_8)

#define	DEFAULT__PHOTODOPINGSMEARING (0.1_8)

#define	DEFAULT__PHOTOELECTRONSPECTRUM (none_8)

#define	DEFAULT__PHOTOELECTRONSPECTRUMOUTPUT (none_8)

#define	DEFAULT__PHOTONETA (0.0000367_8)

#define	DEFAULT__PHOTONXCENERGYMETHOD (1_8)

#define	DEFAULT__PHOTONXCETAC (1.0_8)

#define	DEFAULT__PHOTONXCLDAKAPPA (1.0_8)

#define	DEFAULT__PHOTONXCLAMBSHIFT (.false._8)

#define	DEFAULT__PHOTONXCLAMBSHIFTOMEGACUTOFF (0.0_8)

#define	DEFAULT__PHOTONXCLAMBSHIFTRENORMALIZEMASS (.false._8)

#define	DEFAULT__PHOTONMODESFILENAME ("photonmodes"_8)

#define	DEFAULT__POISSON1DSOFTCOULOMBPARAM (1.0_8)

#define	DEFAULT__POISSONSOLVERBOUNDARIES (multipole_8)

#define	DEFAULT__POISSONSOLVERMAXITER (500_8)

#define	DEFAULT__POISSONSOLVERNODES (0_8)

#define	DEFAULT__POISSONSOLVERPSOLVERPARALLELDATA (yes_8)

#define	DEFAULT__POISSONSOLVERTHRESHOLD (1e-6_8)

#define	DEFAULT__POISSONTESTPERIODICTHRESHOLD (1e-5_8)

#define	DEFAULT__PROFILINGALLNODES (no_8)

#define	DEFAULT__PROFILINGMODE (no_8)

#define	DEFAULT__PROFILINGOUTPUTTREE (yes_8)

#define	DEFAULT__PROFILINGOUTPUTYAML (no_8)

#define	DEFAULT__PROPAGATESPATIALMAXWELLFIELD (yes_8)

#define	DEFAULT__PROPAGATIONSPECTRUMDAMPFACTOR (-1.0_8)

#define	DEFAULT__PROPAGATIONSPECTRUMENDTIME (-1.0_8)

#define	DEFAULT__PROPAGATIONSPECTRUMENERGYSTEP (0.01_8)

#define	DEFAULT__PROPAGATIONSPECTRUMMAXENERGY (20_8)

#define	DEFAULT__PROPAGATIONSPECTRUMMINENERGY (0_8)

#define	DEFAULT__PROPAGATIONSPECTRUMSIGMADIAGONALIZATION (.false._8)

#define	DEFAULT__PROPAGATIONSPECTRUMSTARTTIME (0.0_8)

#define	DEFAULT__PROPAGATIONSPECTRUMSYMMETRIZESIGMA (.false._8)

#define	DEFAULT__PROPAGATIONSPECTRUMTRANSFORM (sine_8)

#define	DEFAULT__PROPAGATIONSPECTRUMTYPE (AbsorptionSpectrum_8)

#define	DEFAULT__PSEUDOPOTENTIALSET (standard_8)

#define	DEFAULT__QPOINTSGRID (KPointsGrid_8)

#define	DEFAULT__RDMBASIS (yes_8)

#define	DEFAULT__RDMCONVENER (1e-6_8)

#define	DEFAULT__RDMHARTREEFOCK (no_8)

#define	DEFAULT__RDMTOLERANCE (1e-7_8)

#define	DEFAULT__RDMTOLERANCEFO (1e-4_8)

#define	DEFAULT__RANDOMVELOCITYTEMP (0.0_8)

#define	DEFAULT__RASHBASPINORBITCOUPLING (0.0_8)

#define	DEFAULT__RECALCULATEGSDURINGEVOLUTION (no_8)

#define	DEFAULT__REGRIDDINGINTERPOLATIONLEVEL (regridding_linear_8)

#define	DEFAULT__REGRIDDINGRESCALE (scale_norm2_8)

#define	DEFAULT__REGULARIZATIONFUNCTION (COS2_8)

#define	DEFAULT__REGULARIZATIONFUNCTIONWIDTH (2_8)

#define	DEFAULT__RELATIVISTICCORRECTION (non_relativistic_8)

#define	DEFAULT__REORDERRANKS (no_8)

#define	DEFAULT__REPORTMEMORY (no_8)

#define	DEFAULT__RESPONSEMETHOD (sternheimer_8)

#define	DEFAULT__RESTARTFIXEDOCCUPATIONS (yes_8)

#define	DEFAULT__RESTARTREORDEROCCS (no_8)

#define	DEFAULT__RESTARTWALLTIMEPERIOD (120_8)

#define	DEFAULT__RESTARTWRITE (true_8)

#define	DEFAULT__RESTARTWRITEINTERVAL (50_8)

#define	DEFAULT__RESTARTWRITETIME (5_8)

#define	DEFAULT__ROOTSOLVER (root_newton_8)

#define	DEFAULT__ROOTSOLVERABSTOLERANCE (1e-10_8)

#define	DEFAULT__ROOTSOLVERMAXITER (500_8)

#define	DEFAULT__ROOTSOLVERRELTOLERANCE (1e-10_8)

#define	DEFAULT__SCDMFORPZSIC (.false._8)

#define	DEFAULT__SCDMSIGMA (0.2_8)

#define	DEFAULT__SCFCALCULATEPARTIALCHARGES (no_8)

#define	DEFAULT__SCFINLCAO (no_8)

#define	DEFAULT__SICCORRECTION (sic_none_8)

#define	DEFAULT__SOSTRENGTH (1.0_8)

#define	DEFAULT__SPARSKITABSTOLERANCE (1e-10_8)

#define	DEFAULT__SPARSKITITEROUT (-1_8)

#define	DEFAULT__SPARSKITKRYLOVSUBSPACESIZE (15_8)

#define	DEFAULT__SPARSKITMAXITER (50000_8)

#define	DEFAULT__SPARSKITRELTOLERANCE (1e-8_8)

#define	DEFAULT__SPARSKITSOLVER (sk_bcg_8)

#define	DEFAULT__SPARSKITVERBOSESOLVER (no_8)

#define	DEFAULT__SKIPSORBITALS (no_8)

#define	DEFAULT__SLAKODIR ("./"_8)

#define	DEFAULT__SMEARING (0.1_8)

#define	DEFAULT__SMEARINGFUNCTION (semiconducting_8)

#define	DEFAULT__SMEARINGMPORDER (1_8)

#define	DEFAULT__SPECIESPROJECTORSPHERETHRESHOLD (0.001_8)

#define	DEFAULT__SPECIESTIMEDEPENDENT (no_8)

#define	DEFAULT__SPECTRUMMETHOD (fourier_8)

#define	DEFAULT__SPECTRUMSIGNALNOISE (0.0_8)

#define	DEFAULT__SPEEDOFLIGHTFACTOR (1.0_8)

#define	DEFAULT__SPINCOMPONENTS (unpolarized_8)

#define	DEFAULT__SPIRALBOUNDARYCONDITION (no_8)

#define	DEFAULT__STATESCLDEVICEMEMORY (-512_8)

#define	DEFAULT__STATESRANDOMIZATION (par_independent_8)

#define	DEFAULT__STATICELECTRICFIELD (0_8)

#define	DEFAULT__STATICMAGNETICFIELD2DGAUGE (linear_xy_8)

#define	DEFAULT__SUBSPACEDIAGONALIZATION (standard_8)

#define	DEFAULT__SUPERCELLDIMENSIONS (KPointsGrid_8)

#define	DEFAULT__SURFACECORRECTION (no_8)

#define	DEFAULT__SYMMETRIZEDENSITY (no_8)

#define	DEFAULT__SYMMETRIZEDYNAMICALMATRIX (true_8)

#define	DEFAULT__TDCHEBYSHEVTOL (1e-10_8)

#define	DEFAULT__TDDELTAKICKTIME (0.0_8)

#define	DEFAULT__TDDELTASTRENGTH (0_8)

#define	DEFAULT__TDDELTASTRENGTHMODE (kick_density_8)

#define	DEFAULT__TDDYNAMICS (ehrenfest_8)

#define	DEFAULT__TDEXPORDER (4_8)

#define	DEFAULT__TDEXPONENTIALMETHOD (taylor_8)

#define	DEFAULT__TDFLOQUETDIMENSION (-1_8)

#define	DEFAULT__TDFLOQUETFREQUENCY (0_8)

#define	DEFAULT__TDFLOQUETSAMPLE (20_8)

#define	DEFAULT__TDFREEZEDFTUOCCUPATIONS (no_8)

#define	DEFAULT__TDFREEZEHXC (no_8)

#define	DEFAULT__TDFREEZEORBITALS (0_8)

#define	DEFAULT__TDFREEZEU (no_8)

#define	DEFAULT__TDIONICTIMESCALE (1.0_8)

#define	DEFAULT__TDLANCZOSTOL (1e-5_8)

#define	DEFAULT__TDMAXSTEPS (1500_8)

#define	DEFAULT__TDMULTIPOLELMAX (1_8)

#define	DEFAULT__TDOUTPUT (multipoles_8)

#define	DEFAULT__TDOUTPUTCOMPUTEINTERVAL (50_8)

#define	DEFAULT__TDOUTPUTDFTU (none_8)

#define	DEFAULT__TDOUTPUTRESOLVESTATES (No_8)

#define	DEFAULT__TDPHOTONICTIMESCALE (1.0_8)

#define	DEFAULT__TDPOLARIZATIONEQUIVAXES (0_8)

#define	DEFAULT__TDPROJSTATESTART (1_8)

#define	DEFAULT__TDPROPAGATOR (etrs_8)

#define	DEFAULT__TDSCFTHRESHOLD (1.0e-6_8)

#define	DEFAULT__TDSCISSOR (0.0_8)

#define	DEFAULT__TDSTEPSWITHSELFCONSISTENCY (0_8)

#define	DEFAULT__TDSYSTEMPROPAGATOR (static_8)

#define	DEFAULT__TEMPERATUREFUNCTION ("temperature"_8)

#define	DEFAULT__TESTBATCHOPS (ops_axpy_8)

#define	DEFAULT__TESTHAMILTONIANAPPLY (term_all_8)

#define	DEFAULT__TESTMAXBLOCKSIZE (128_8)

#define	DEFAULT__TESTMINBLOCKSIZE (1_8)

#define	DEFAULT__TESTMODE (hartree_8)

#define	DEFAULT__TESTREPETITIONS (1_8)

#define	DEFAULT__TESTTYPE (all_8)

#define	DEFAULT__TESTVECTORPOTENTIALTYPE (bounded_8)

#define	DEFAULT__THERMOSTAT (none_8)

#define	DEFAULT__THERMOSTATMASS (1.0_8)

#define	DEFAULT__TIMEZERO (no_8)

#define	DEFAULT__TOTALSTATES (0_8)

#define	DEFAULT__TRANSFORMSTATES (no_8)

#define	DEFAULT__TRANSIENTABSORPTIONREFERENCE ("."_8)

#define	DEFAULT__TRANSIENTMAGNETIZATIONREFERENCE ("."_8)

#define	DEFAULT__TRANSVERSEFIELDCALCULATION (no_8)

#define	DEFAULT__UNFOLDENERGYSTEP (0_8)

#define	DEFAULT__UNFOLDLATTICEVECTORS (simple_8)

#define	DEFAULT__UNFOLDMODE (none_8)

#define	DEFAULT__UNITS (atomic_8)

#define	DEFAULT__UNITSOUTPUT (atomic_8)

#define	DEFAULT__UNITSXYZFILES (angstrom_units_8)

#define	DEFAULT__UNOCCSHOWOCCSTATES (false_8)

#define	DEFAULT__UNOCCUSETD (no_8)

#define	DEFAULT__USEALLATOMICORBITALS (no_8)

#define	DEFAULT__VDWCORRECTION (no_8)

#define	DEFAULT__VDWSELFCONSISTENT (yes_8)

#define	DEFAULT__VDW_TS_CUTOFF (10.0_8)

#define	DEFAULT__VDW_TS_DAMPING (20.0_8)

#define	DEFAULT__VDW_TS_SR (0.94_8)

#define	DEFAULT__VIBRATIONALSPECTRUMTIMESTEPFACTOR (10_8)

#define	DEFAULT__WALLTIME (0_8)

#define	DEFAULT__WANNIER90FILES (w90_mmn_8)

#define	DEFAULT__WANNIER90MODE (0_8)

#define	DEFAULT__WANNIER90PREFIX (w90_8)

#define	DEFAULT__WANNIER90USESCDM (no_8)

#define	DEFAULT__WANNIER90USETD (no_8)

#define	DEFAULT__WORKDIR ("."_8)

#define	DEFAULT__XCDENSITYCORRECTION (none_8)

#define	DEFAULT__XCDENSITYCORRECTIONCUTOFF (0.0_8)

#define	DEFAULT__XCDENSITYCORRECTIONMINIMUM (true_8)

#define	DEFAULT__XCDENSITYCORRECTIONNORMALIZE (true_8)

#define	DEFAULT__XCDENSITYCORRECTIONOPTIMIZE (true_8)

#define	DEFAULT__XCKERNEL (-1_8)

#define	DEFAULT__XCKERNELLRCALPHA (0.0_8)

#define	DEFAULT__XCPHOTONFUNCTIONAL (0_8)

#define	DEFAULT__XCPHOTONINCLUDEHARTREE (yes_8)

#define	DEFAULT__XCUSEGAUGEINDEPENDENTKED (yes_8)

#define	DEFAULT__XSFCOORDINATESANIMSTEP (1_8)

#define	DEFAULT__XALPHA (1.0_8)

#define	DEFAULT__XLENGTH (<tt>Radius</tt>_8)

#define	DEFAULT__STDERR ("-"_8)

#define	DEFAULT__STDOUT ("-"_8)

#define	DEFAULT__VDWNPOINTS (6_8)

Macro Definition Documentation

◆ DEFAULT__ABCAPHEIGHT

#define DEFAULT__ABCAPHEIGHT (-0.2_8)

◆ DEFAULT__ACBN0INTERSITEINTERACTION

#define DEFAULT__ACBN0INTERSITEINTERACTION (no_8)

◆ DEFAULT__ACBN0SCREENING

#define DEFAULT__ACBN0SCREENING (1.0_8)

◆ DEFAULT__AOCOMBINEJORBITALS

#define DEFAULT__AOCOMBINEJORBITALS (no_8)

◆ DEFAULT__AOLOEWDIN

#define DEFAULT__AOLOEWDIN (no_8)

◆ DEFAULT__AONORMALIZE

#define DEFAULT__AONORMALIZE (yes_8)

◆ DEFAULT__AOTHRESHOLD

#define DEFAULT__AOTHRESHOLD (0.01_8)

◆ DEFAULT__AOTRUNCATION

#define DEFAULT__AOTRUNCATION (ao_full_8)

◆ DEFAULT__ABSORBINGBOUNDARIES

#define DEFAULT__ABSORBINGBOUNDARIES (not_absorbing_8)

◆ DEFAULT__ACCELBENCHMARK

#define DEFAULT__ACCELBENCHMARK (no_8)

◆ DEFAULT__ACCELDEVICE

#define DEFAULT__ACCELDEVICE (gpu_8)

◆ DEFAULT__ACCELPLATFORM

#define DEFAULT__ACCELPLATFORM (0_8)

◆ DEFAULT__ADAPTIVELYCOMPRESSEDEXCHANGE

#define DEFAULT__ADAPTIVELYCOMPRESSEDEXCHANGE (false_8)

◆ DEFAULT__ALLELECTRONANCPARAM

#define DEFAULT__ALLELECTRONANCPARAM (4_8)

◆ DEFAULT__ALLELECTRONSIGMA

#define DEFAULT__ALLELECTRONSIGMA (0.6_8)

◆ DEFAULT__ALLELECTRONTYPE

#define DEFAULT__ALLELECTRONTYPE (no_8)

◆ DEFAULT__ANALYTICALEXTERNALSOURCE

#define DEFAULT__ANALYTICALEXTERNALSOURCE (no_8)

◆ DEFAULT__ANIMATIONMULTIFILES

#define DEFAULT__ANIMATIONMULTIFILES (false_8)

◆ DEFAULT__ANIMATIONSAMPLING

#define DEFAULT__ANIMATIONSAMPLING (100_8)

◆ DEFAULT__AXISTYPE

#define DEFAULT__AXISTYPE (inertia_8)

◆ DEFAULT__BANDSTRUCTURECOMPUTEPROJECTIONS

#define DEFAULT__BANDSTRUCTURECOMPUTEPROJECTIONS (false_8)

◆ DEFAULT__BERKELEYGW_CALCDIPOLEMTXELS

#define DEFAULT__BERKELEYGW_CALCDIPOLEMTXELS (false_8)

◆ DEFAULT__BERKELEYGW_CALCEXCHANGE

#define DEFAULT__BERKELEYGW_CALCEXCHANGE (false_8)

◆ DEFAULT__BERKELEYGW_NUMBERBANDS

#define DEFAULT__BERKELEYGW_NUMBERBANDS (all_8)

◆ DEFAULT__BERKELEYGW_VMTXELNUMCONDBANDS

#define DEFAULT__BERKELEYGW_VMTXELNUMCONDBANDS (0_8)

◆ DEFAULT__BERKELEYGW_VMTXELNUMVALBANDS

#define DEFAULT__BERKELEYGW_VMTXELNUMVALBANDS (0_8)

◆ DEFAULT__BERKELEYGW_VMTXELPOLARIZATION

#define DEFAULT__BERKELEYGW_VMTXELPOLARIZATION ((1,_8)

◆ DEFAULT__BERKELEYGW_VXC_DIAG_NMAX

#define DEFAULT__BERKELEYGW_VXC_DIAG_NMAX (nst_8)

◆ DEFAULT__BERKELEYGW_VXC_DIAG_NMIN

#define DEFAULT__BERKELEYGW_VXC_DIAG_NMIN (1_8)

◆ DEFAULT__BERKELEYGW_VXC_OFFDIAG_NMAX

#define DEFAULT__BERKELEYGW_VXC_OFFDIAG_NMAX (nst_8)

◆ DEFAULT__BERKELEYGW_VXC_OFFDIAG_NMIN

#define DEFAULT__BERKELEYGW_VXC_OFFDIAG_NMIN (1_8)

◆ DEFAULT__BERKELEYGW_WFN_FILENAME

#define DEFAULT__BERKELEYGW_WFN_FILENAME (WFN_8)

◆ DEFAULT__BORNCHARGESUMRULECORRECTION

#define DEFAULT__BORNCHARGESUMRULECORRECTION (true_8)

◆ DEFAULT__CGADDITIONALTERMS

#define DEFAULT__CGADDITIONALTERMS (no_8)

◆ DEFAULT__CGENERGYCHANGETHRESHOLD

#define DEFAULT__CGENERGYCHANGETHRESHOLD (0.1_8)

◆ DEFAULT__CGORTHOGONALIZEALL

#define DEFAULT__CGORTHOGONALIZEALL (no_8)

◆ DEFAULT__CALCINFRARED

#define DEFAULT__CALCINFRARED (true_8)

◆ DEFAULT__CALCNORMALMODEWFS

#define DEFAULT__CALCNORMALMODEWFS (false_8)

◆ DEFAULT__CALCULATEDIAMAGNETICCURRENT

#define DEFAULT__CALCULATEDIAMAGNETICCURRENT (no_8)

◆ DEFAULT__CALCULATESELFINDUCEDMAGNETICFIELD

#define DEFAULT__CALCULATESELFINDUCEDMAGNETICFIELD (no_8)

◆ DEFAULT__CALCULATIONMODE

#define DEFAULT__CALCULATIONMODE (gs_8)

◆ DEFAULT__CASIDACALCFORCES

#define DEFAULT__CASIDACALCFORCES (false_8)

◆ DEFAULT__CASIDACALCFORCESKERNEL

#define DEFAULT__CASIDACALCFORCESKERNEL (true_8)

◆ DEFAULT__CASIDACALCFORCESSCF

#define DEFAULT__CASIDACALCFORCESSCF (false_8)

◆ DEFAULT__CASIDACALCTRIPLET

#define DEFAULT__CASIDACALCTRIPLET (false_8)

◆ DEFAULT__CASIDADISTRIBUTEDMATRIX

#define DEFAULT__CASIDADISTRIBUTEDMATRIX (false_8)

◆ DEFAULT__CASIDAHERMITIANCONJUGATE

#define DEFAULT__CASIDAHERMITIANCONJUGATE (false_8)

◆ DEFAULT__CASIDAKOHNSHAMSTATES

#define DEFAULT__CASIDAKOHNSHAMSTATES (all_8)

◆ DEFAULT__CASIDAMOMENTUMTRANSFER

#define DEFAULT__CASIDAMOMENTUMTRANSFER (0_8)

◆ DEFAULT__CASIDAPRINTEXCITATIONS

#define DEFAULT__CASIDAPRINTEXCITATIONS (write_8)

◆ DEFAULT__CASIDAQUADRATUREORDER

#define DEFAULT__CASIDAQUADRATUREORDER (5_8)

◆ DEFAULT__CASIDASPECTRUMBROADENING

#define DEFAULT__CASIDASPECTRUMBROADENING (0.005_8)

◆ DEFAULT__CASIDASPECTRUMENERGYSTEP

#define DEFAULT__CASIDASPECTRUMENERGYSTEP (0.001_8)

◆ DEFAULT__CASIDASPECTRUMMAXENERGY

#define DEFAULT__CASIDASPECTRUMMAXENERGY (1.0_8)

◆ DEFAULT__CASIDASPECTRUMMINENERGY

#define DEFAULT__CASIDASPECTRUMMINENERGY (0.0_8)

◆ DEFAULT__CASIDASPECTRUMROTATIONMATRIX

#define DEFAULT__CASIDASPECTRUMROTATIONMATRIX (identity_8)

◆ DEFAULT__CASIDATHEORYLEVEL

#define DEFAULT__CASIDATHEORYLEVEL (<tt>eps_diff_8)

◆ DEFAULT__CASIDATRANSITIONDENSITIES

#define DEFAULT__CASIDATRANSITIONDENSITIES (write_8)

◆ DEFAULT__CASIDAWEIGHTTHRESHOLD

#define DEFAULT__CASIDAWEIGHTTHRESHOLD (-1._8)

◆ DEFAULT__CASIDAWRITEDISTRIBUTEDMATRIX

#define DEFAULT__CASIDAWRITEDISTRIBUTEDMATRIX (false_8)

◆ DEFAULT__CHEBYSHEVFILTERBOUNDMIXING

#define DEFAULT__CHEBYSHEVFILTERBOUNDMIXING (0.5_8)

◆ DEFAULT__CHEBYSHEVFILTERDEGREE

#define DEFAULT__CHEBYSHEVFILTERDEGREE (25_8)

◆ DEFAULT__CHEBYSHEVFILTERLANCZOSORDER

#define DEFAULT__CHEBYSHEVFILTERLANCZOSORDER (5_8)

◆ DEFAULT__CHEBYSHEVFILTERNITER

#define DEFAULT__CHEBYSHEVFILTERNITER (5_8)

◆ DEFAULT__CHECKPOINTSMEDIUMFROMFILE

#define DEFAULT__CHECKPOINTSMEDIUMFROMFILE (no_8)

◆ DEFAULT__CONDUCTIVITYFROMFORCES

#define DEFAULT__CONDUCTIVITYFROMFORCES (no_8)

◆ DEFAULT__CONDUCTIVITYSPECTRUMTIMESTEPFACTOR

#define DEFAULT__CONDUCTIVITYSPECTRUMTIMESTEPFACTOR (1_8)

◆ DEFAULT__CONVABSDENS

#define DEFAULT__CONVABSDENS (0.0_8)

◆ DEFAULT__CONVABSEV

#define DEFAULT__CONVABSEV (0.0_8)

◆ DEFAULT__CONVEIGENERROR

#define DEFAULT__CONVEIGENERROR (false_8)

◆ DEFAULT__CONVENERGY

#define DEFAULT__CONVENERGY (0.0_8)

◆ DEFAULT__CONVRELDENS

#define DEFAULT__CONVRELDENS (1e-6_8)

◆ DEFAULT__CONVRELEV

#define DEFAULT__CONVRELEV (0.0_8)

◆ DEFAULT__CONVERTEND

#define DEFAULT__CONVERTEND (1_8)

◆ DEFAULT__CONVERTENERGYMAX

#define DEFAULT__CONVERTENERGYMAX (w_max_8)

◆ DEFAULT__CONVERTENERGYMIN

#define DEFAULT__CONVERTENERGYMIN (0.0_8)

◆ DEFAULT__CONVERTENERGYSTEP

#define DEFAULT__CONVERTENERGYSTEP (<math>2_8)

◆ DEFAULT__CONVERTFTMETHOD

#define DEFAULT__CONVERTFTMETHOD (FAST_FOURIER_8)

◆ DEFAULT__CONVERTFILENAME

#define DEFAULT__CONVERTFILENAME ("density"_8)

◆ DEFAULT__CONVERTHOW

#define DEFAULT__CONVERTHOW (convert_format_8)

◆ DEFAULT__CONVERTITERATEFOLDER

#define DEFAULT__CONVERTITERATEFOLDER (true_8)

◆ DEFAULT__CONVERTOUTPUTFILENAME

#define DEFAULT__CONVERTOUTPUTFILENAME ("density"_8)

◆ DEFAULT__CONVERTREADSIZE

#define DEFAULT__CONVERTREADSIZE (mesh%np_8)

◆ DEFAULT__CONVERTSTEP

#define DEFAULT__CONVERTSTEP (1_8)

◆ DEFAULT__CONVERTSUBTRACT

#define DEFAULT__CONVERTSUBTRACT (false_8)

◆ DEFAULT__CONVERTSUBTRACTFILENAME

#define DEFAULT__CONVERTSUBTRACTFILENAME (density_8)

◆ DEFAULT__CONVERTSUBTRACTFOLDER

#define DEFAULT__CONVERTSUBTRACTFOLDER (._8)

◆ DEFAULT__CURRENTDENSITY

#define DEFAULT__CURRENTDENSITY (gradient_corrected_8)

◆ DEFAULT__CURRENTDENSITYFACTOR

#define DEFAULT__CURRENTDENSITYFACTOR (1.0_8)

◆ DEFAULT__CURVGYGIA

#define DEFAULT__CURVGYGIA (0.5_8)

◆ DEFAULT__CURVGYGIALPHA

#define DEFAULT__CURVGYGIALPHA (2.0_8)

◆ DEFAULT__CURVGYGIBETA

#define DEFAULT__CURVGYGIBETA (4.0_8)

◆ DEFAULT__CURVMETHOD

#define DEFAULT__CURVMETHOD (curv_uniform_8)

◆ DEFAULT__CURVMODINEJBAR

#define DEFAULT__CURVMODINEJBAR (1/2_8)

◆ DEFAULT__CURVMODINEJLOCAL

#define DEFAULT__CURVMODINEJLOCAL (0.25_8)

◆ DEFAULT__CURVMODINEJRANGE

#define DEFAULT__CURVMODINEJRANGE (2_8)

◆ DEFAULT__CURVMODINEXBAR

#define DEFAULT__CURVMODINEXBAR (1/3_8)

◆ DEFAULT__DFTUBASISFROMSTATES

#define DEFAULT__DFTUBASISFROMSTATES (no_8)

◆ DEFAULT__DFTUBASISSTATES

#define DEFAULT__DFTUBASISSTATES (none_8)

◆ DEFAULT__DFTUDOUBLECOUNTING

#define DEFAULT__DFTUDOUBLECOUNTING (dft_u_fll_8)

◆ DEFAULT__DFTULEVEL

#define DEFAULT__DFTULEVEL (no_8)

◆ DEFAULT__DOSCOMPUTEPDOS

#define DEFAULT__DOSCOMPUTEPDOS (false_8)

◆ DEFAULT__DOSENERGYPOINTS

#define DEFAULT__DOSENERGYPOINTS (500_8)

◆ DEFAULT__DOSGAMMA

#define DEFAULT__DOSGAMMA (0.008_8)

◆ DEFAULT__DEBUG

#define DEFAULT__DEBUG (no_8)

◆ DEFAULT__DEBUGTRAPSIGNALS

#define DEFAULT__DEBUGTRAPSIGNALS (yes_8)

◆ DEFAULT__DEGENERACYTHRESHOLD

#define DEFAULT__DEGENERACYTHRESHOLD (1e-5_8)

◆ DEFAULT__DERIVATIVESORDER

#define DEFAULT__DERIVATIVESORDER (4_8)

◆ DEFAULT__DERIVATIVESSTENCIL

#define DEFAULT__DERIVATIVESSTENCIL (stencil_star_8)

◆ DEFAULT__DIMENSIONS

#define DEFAULT__DIMENSIONS (3_8)

◆ DEFAULT__DISABLEACCEL

#define DEFAULT__DISABLEACCEL (yes_8)

◆ DEFAULT__DISPLACEMENT

#define DEFAULT__DISPLACEMENT (0.01_8)

◆ DEFAULT__DOUBLEFFTPARAMETER

#define DEFAULT__DOUBLEFFTPARAMETER (2.0_8)

◆ DEFAULT__DRESSEDORBITALS

#define DEFAULT__DRESSEDORBITALS (false_8)

◆ DEFAULT__ELFWITHCURRENTTERM

#define DEFAULT__ELFWITHCURRENTTERM (true_8)

◆ DEFAULT__EMCALCBORNCHARGES

#define DEFAULT__EMCALCBORNCHARGES (false_8)

◆ DEFAULT__EMCALCDIAGONALFIELD

#define DEFAULT__EMCALCDIAGONALFIELD (true_8)

◆ DEFAULT__EMCALCMAGNETOOPTICS

#define DEFAULT__EMCALCMAGNETOOPTICS (false_8)

◆ DEFAULT__EMCALCROTATORYRESPONSE

#define DEFAULT__EMCALCROTATORYRESPONSE (false_8)

◆ DEFAULT__EMETA

#define DEFAULT__EMETA (0.0_8)

◆ DEFAULT__EMFORCENOKDOTP

#define DEFAULT__EMFORCENOKDOTP (false_8)

◆ DEFAULT__EMFREQSSORT

#define DEFAULT__EMFREQSSORT (true_8)

◆ DEFAULT__EMKPOINTOUTPUT

#define DEFAULT__EMKPOINTOUTPUT (false_8)

◆ DEFAULT__EMMAGNETOOPTICSNOHVAR

#define DEFAULT__EMMAGNETOOPTICSNOHVAR (true_8)

◆ DEFAULT__EMOCCUPIEDRESPONSE

#define DEFAULT__EMOCCUPIEDRESPONSE (false_8)

◆ DEFAULT__EMPERTURBATIONTYPE

#define DEFAULT__EMPERTURBATIONTYPE (electric_8)

◆ DEFAULT__EMSTARTDENSITYISZEROFIELD

#define DEFAULT__EMSTARTDENSITYISZEROFIELD (true_8)

◆ DEFAULT__EMSTATICELECTRICFIELD

#define DEFAULT__EMSTATICELECTRICFIELD (0.01_8)

◆ DEFAULT__EMVERBOSE

#define DEFAULT__EMVERBOSE (false_8)

◆ DEFAULT__EMWAVEFUNCTIONSFROMSCRATCH

#define DEFAULT__EMWAVEFUNCTIONSFROMSCRATCH (false_8)

◆ DEFAULT__EMWRITERESTARTDENSITIES

#define DEFAULT__EMWRITERESTARTDENSITIES (true_8)

◆ DEFAULT__EIGENSOLVERIMAGINARYTIME

#define DEFAULT__EIGENSOLVERIMAGINARYTIME (0.1_8)

◆ DEFAULT__EIGENSOLVERMINIMIZATIONITER

#define DEFAULT__EIGENSOLVERMINIMIZATIONITER (0_8)

◆ DEFAULT__ENABLEPHOTONS

#define DEFAULT__ENABLEPHOTONS (no_8)

◆ DEFAULT__EWALDALPHA

#define DEFAULT__EWALDALPHA (0.21_8)

◆ DEFAULT__EXCESSCHARGE

#define DEFAULT__EXCESSCHARGE (0.0_8)

◆ DEFAULT__EXPERIMENTALFEATURES

#define DEFAULT__EXPERIMENTALFEATURES (no_8)

◆ DEFAULT__EXTERNALCURRENT

#define DEFAULT__EXTERNALCURRENT (no_8)

◆ DEFAULT__EXTRASTATES

#define DEFAULT__EXTRASTATES (0_8)

◆ DEFAULT__EXTRASTATESINPERCENT

#define DEFAULT__EXTRASTATESINPERCENT (0_8)

◆ DEFAULT__EXTRASTATESTOCONVERGE

#define DEFAULT__EXTRASTATESTOCONVERGE (<tt>ExtraStates</tt>_8)

◆ DEFAULT__FFTLIBRARY

#define DEFAULT__FFTLIBRARY (fftw_8)

◆ DEFAULT__FFTOPTIMIZE

#define DEFAULT__FFTOPTIMIZE (yes_8)

◆ DEFAULT__FFTPREPAREPLAN

#define DEFAULT__FFTPREPAREPLAN (fftw_measure_8)

◆ DEFAULT__FILTERPOTENTIALS

#define DEFAULT__FILTERPOTENTIALS (filter_ts_8)

◆ DEFAULT__FORCECOMPLEX

#define DEFAULT__FORCECOMPLEX (no_8)

◆ DEFAULT__FORCETOTALENFORCE

#define DEFAULT__FORCETOTALENFORCE (no_8)

◆ DEFAULT__FROMSCRATCH

#define DEFAULT__FROMSCRATCH (false_8)

◆ DEFAULT__GOCENTER

#define DEFAULT__GOCENTER (no_8)

◆ DEFAULT__GOFIREINTEGRATOR

#define DEFAULT__GOFIREINTEGRATOR (verlet_8)

◆ DEFAULT__GOFIREMASS

#define DEFAULT__GOFIREMASS (1.0_8)

◆ DEFAULT__GOLINETOL

#define DEFAULT__GOLINETOL (0.1_8)

◆ DEFAULT__GOMAXITER

#define DEFAULT__GOMAXITER (200_8)

◆ DEFAULT__GOMETHOD

#define DEFAULT__GOMETHOD (fire_8)

◆ DEFAULT__GOOBJECTIVE

#define DEFAULT__GOOBJECTIVE (minimize_energy_8)

◆ DEFAULT__GOTOLERANCE

#define DEFAULT__GOTOLERANCE (0.001_8)

◆ DEFAULT__GOTYPE

#define DEFAULT__GOTYPE (ions_8)

◆ DEFAULT__GAUGEFIELDDELAY

#define DEFAULT__GAUGEFIELDDELAY (0._8)

◆ DEFAULT__GAUGEFIELDDYNAMICS

#define DEFAULT__GAUGEFIELDDYNAMICS (polarization_8)

◆ DEFAULT__GAUGEFIELDPROPAGATE

#define DEFAULT__GAUGEFIELDPROPAGATE (no_8)

◆ DEFAULT__GUESSMAGNETDENSITY

#define DEFAULT__GUESSMAGNETDENSITY (ferromagnetic_8)

◆ DEFAULT__GYROMAGNETICRATIO

#define DEFAULT__GYROMAGNETICRATIO (2.0023193043768_8)

◆ DEFAULT__HFSINGULARITY

#define DEFAULT__HFSINGULARITY (general_8)

◆ DEFAULT__HFSINGULARITYNK

#define DEFAULT__HFSINGULARITYNK (60_8)

◆ DEFAULT__HFSINGULARITYNSTEPS

#define DEFAULT__HFSINGULARITYNSTEPS (7_8)

◆ DEFAULT__HAMILTONIANAPPLYPACKED

#define DEFAULT__HAMILTONIANAPPLYPACKED (yes_8)

◆ DEFAULT__HAMILTONIANVARIATION

#define DEFAULT__HAMILTONIANVARIATION (hartree+fxc_8)

◆ DEFAULT__HELMHOLTZCOULOMBGAUGETOLERANCE

#define DEFAULT__HELMHOLTZCOULOMBGAUGETOLERANCE (1e-5_8)

◆ DEFAULT__HELMHOLTZENFORCECOULOMBGAUGE

#define DEFAULT__HELMHOLTZENFORCECOULOMBGAUGE (yes_8)

◆ DEFAULT__HELMHOLTZVISUALIZEBOXES

#define DEFAULT__HELMHOLTZVISUALIZEBOXES (no_8)

◆ DEFAULT__HYDROSTATICPRESSURE

#define DEFAULT__HYDROSTATICPRESSURE (0.0_8)

◆ DEFAULT__INITIALIONICTEMPERATURE

#define DEFAULT__INITIALIONICTEMPERATURE (0.0_8)

◆ DEFAULT__INTERACTION1D

#define DEFAULT__INTERACTION1D (interaction_soft_coulomb_8)

◆ DEFAULT__INTERACTION1DSCREENING

#define DEFAULT__INTERACTION1DSCREENING (1.0_8)

◆ DEFAULT__INTERACTIONTIMING

#define DEFAULT__INTERACTIONTIMING (timing_exact_8)

◆ DEFAULT__INVERTKSCONVABSDENS

#define DEFAULT__INVERTKSCONVABSDENS (1e-5_8)

◆ DEFAULT__INVERTKSGODBYMU

#define DEFAULT__INVERTKSGODBYMU (1.0_8)

◆ DEFAULT__INVERTKSGODBYPOWER

#define DEFAULT__INVERTKSGODBYPOWER (0.05_8)

◆ DEFAULT__INVERTKSMAXITER

#define DEFAULT__INVERTKSMAXITER (200_8)

◆ DEFAULT__INVERTKSSTELLAALPHA

#define DEFAULT__INVERTKSSTELLAALPHA (0.05_8)

◆ DEFAULT__INVERTKSSTELLABETA

#define DEFAULT__INVERTKSSTELLABETA (1.0_8)

◆ DEFAULT__INVERTKSTARGETDENSITY

#define DEFAULT__INVERTKSTARGETDENSITY (<tt>target_density.dat</tt>_8)

◆ DEFAULT__INVERTKSVERBOSITY

#define DEFAULT__INVERTKSVERBOSITY (0_8)

◆ DEFAULT__INVERTKSMETHOD

#define DEFAULT__INVERTKSMETHOD (iter_godby_8)

◆ DEFAULT__IONSCONSTANTVELOCITY

#define DEFAULT__IONSCONSTANTVELOCITY (no_8)

◆ DEFAULT__KLIPHOTONCOC

#define DEFAULT__KLIPHOTONCOC (.false._8)

◆ DEFAULT__KPOINTSGRID

#define DEFAULT__KPOINTSGRID (<math>\Gamma</math>-point_8)

◆ DEFAULT__KPOINTSUSESYMMETRIES

#define DEFAULT__KPOINTSUSESYMMETRIES (no_8)

◆ DEFAULT__KSINVERSIONASYMPTOTICS

#define DEFAULT__KSINVERSIONASYMPTOTICS (xc_asymptotics_none_8)

◆ DEFAULT__KSINVERSIONLEVEL

#define DEFAULT__KSINVERSIONLEVEL (ks_inversion_adiabatic_8)

◆ DEFAULT__KDOTPCALCSECONDORDER

#define DEFAULT__KDOTPCALCSECONDORDER (false_8)

◆ DEFAULT__KDOTPCALCULATEEFFECTIVEMASSES

#define DEFAULT__KDOTPCALCULATEEFFECTIVEMASSES (true_8)

◆ DEFAULT__KDOTPETA

#define DEFAULT__KDOTPETA (0.0_8)

◆ DEFAULT__KDOTPOCCUPIEDSOLUTIONMETHOD

#define DEFAULT__KDOTPOCCUPIEDSOLUTIONMETHOD (sternheimer_eqn_8)

◆ DEFAULT__KDOTPUSENONLOCALPSEUDOPOTENTIAL

#define DEFAULT__KDOTPUSENONLOCALPSEUDOPOTENTIAL (true_8)

◆ DEFAULT__KDOTPVELMETHOD

#define DEFAULT__KDOTPVELMETHOD (grad_vel_8)

◆ DEFAULT__LCAOCOMPLEXYLMS

#define DEFAULT__LCAOCOMPLEXYLMS (false_8)

◆ DEFAULT__LCAODIAGTOL

#define DEFAULT__LCAODIAGTOL (1e-10_8)

◆ DEFAULT__LCAOEXTRAORBITALS

#define DEFAULT__LCAOEXTRAORBITALS (false_8)

◆ DEFAULT__LCAOKEEPORBITALS

#define DEFAULT__LCAOKEEPORBITALS (yes_8)

◆ DEFAULT__LCAOMAXIMUMORBITALRADIUS

#define DEFAULT__LCAOMAXIMUMORBITALRADIUS (20.0_8)

◆ DEFAULT__LCAOSAVEMEMORY

#define DEFAULT__LCAOSAVEMEMORY (false_8)

◆ DEFAULT__LCAOSCALEFACTOR

#define DEFAULT__LCAOSCALEFACTOR (1.0_8)

◆ DEFAULT__LDBADERTHRESHOLD

#define DEFAULT__LDBADERTHRESHOLD (0.01_8)

◆ DEFAULT__LDEND

#define DEFAULT__LDEND (0_8)

◆ DEFAULT__LDFILENAME

#define DEFAULT__LDFILENAME ('density'_8)

◆ DEFAULT__LDIONICDIPOLE

#define DEFAULT__LDIONICDIPOLE (yes_8)

◆ DEFAULT__LDITERATEFOLDER

#define DEFAULT__LDITERATEFOLDER (false_8)

◆ DEFAULT__LDMULTIPOLELMAX

#define DEFAULT__LDMULTIPOLELMAX (1_8)

◆ DEFAULT__LDOUTPUT

#define DEFAULT__LDOUTPUT (multipoles_8)

◆ DEFAULT__LDOUTPUTFORMAT

#define DEFAULT__LDOUTPUTFORMAT (none_8)

◆ DEFAULT__LDOVERWRITE

#define DEFAULT__LDOVERWRITE (true_8)

◆ DEFAULT__LDRADIIFILE

#define DEFAULT__LDRADIIFILE ('default'_8)

◆ DEFAULT__LDRESTART

#define DEFAULT__LDRESTART (false_8)

◆ DEFAULT__LDRESTARTFOLDER

#define DEFAULT__LDRESTARTFOLDER ("ld.general"_8)

◆ DEFAULT__LDSTART

#define DEFAULT__LDSTART (0_8)

◆ DEFAULT__LDSTEP

#define DEFAULT__LDSTEP (1_8)

◆ DEFAULT__LDUPDATE

#define DEFAULT__LDUPDATE (false_8)

◆ DEFAULT__LDUSEATOMICRADII

#define DEFAULT__LDUSEATOMICRADII (false_8)

◆ DEFAULT__LRCONVABSDENS

#define DEFAULT__LRCONVABSDENS (1e-5_8)

◆ DEFAULT__LRCONVRELDENS

#define DEFAULT__LRCONVRELDENS (0.0_8)

◆ DEFAULT__LRMAXIMUMITER

#define DEFAULT__LRMAXIMUMITER (200_8)

◆ DEFAULT__LRTOLADAPTIVEFACTOR

#define DEFAULT__LRTOLADAPTIVEFACTOR (0.1_8)

◆ DEFAULT__LRTOLFINALTOL

#define DEFAULT__LRTOLFINALTOL (1e-6_8)

◆ DEFAULT__LRTOLINITTOL

#define DEFAULT__LRTOLINITTOL (1e-2_8)

◆ DEFAULT__LRTOLITERWINDOW

#define DEFAULT__LRTOLITERWINDOW (10_8)

◆ DEFAULT__LRTOLSCHEME

#define DEFAULT__LRTOLSCHEME (tol_adaptive_8)

◆ DEFAULT__LATTICEVECTORS

#define DEFAULT__LATTICEVECTORS (simple_8)

◆ DEFAULT__LINEARMEDIUMOUTPUT

#define DEFAULT__LINEARMEDIUMOUTPUT (none_8)

◆ DEFAULT__LINEARMEDIUMOUTPUTDIR

#define DEFAULT__LINEARMEDIUMOUTPUTDIR ("output_iter"_8)

◆ DEFAULT__LINEARSOLVER

#define DEFAULT__LINEARSOLVER (qmr_symmetric_8)

◆ DEFAULT__LINEARSOLVERMAXITER

#define DEFAULT__LINEARSOLVERMAXITER (1000_8)

◆ DEFAULT__MPIDEBUGHOOK

#define DEFAULT__MPIDEBUGHOOK (no_8)

◆ DEFAULT__MAGNETICCONSTRAIN

#define DEFAULT__MAGNETICCONSTRAIN (no_8)

◆ DEFAULT__MAGNETICCONSTRAINSTRENGTH

#define DEFAULT__MAGNETICCONSTRAINSTRENGTH (0.01_8)

◆ DEFAULT__MAGNETICGAUGECORRECTION

#define DEFAULT__MAGNETICGAUGECORRECTION (gipaw_8)

◆ DEFAULT__MAXIMUMITER

#define DEFAULT__MAXIMUMITER (200_8)

◆ DEFAULT__MAXIMUMITERBERRY

#define DEFAULT__MAXIMUMITERBERRY (10_8)

◆ DEFAULT__MAXWELLABPMLPOWER

#define DEFAULT__MAXWELLABPMLPOWER (3.5_8)

◆ DEFAULT__MAXWELLABPMLREFLECTIONERROR

#define DEFAULT__MAXWELLABPMLREFLECTIONERROR (1.0e-16_8)

◆ DEFAULT__MAXWELLCOUPLINGMODE

#define DEFAULT__MAXWELLCOUPLINGMODE (none_8)

◆ DEFAULT__MAXWELLDIPOLEFIELD

#define DEFAULT__MAXWELLDIPOLEFIELD (average_8)

◆ DEFAULT__MAXWELLHAMILTONIANOPERATOR

#define DEFAULT__MAXWELLHAMILTONIANOPERATOR (faraday_ampere_8)

◆ DEFAULT__MAXWELLOUTPUT

#define DEFAULT__MAXWELLOUTPUT (none_8)

◆ DEFAULT__MAXWELLOUTPUTINTERVAL

#define DEFAULT__MAXWELLOUTPUTINTERVAL (50_8)

◆ DEFAULT__MAXWELLOUTPUTITERDIR

#define DEFAULT__MAXWELLOUTPUTITERDIR ("output_iter"_8)

◆ DEFAULT__MAXWELLPLANEWAVESINBOX

#define DEFAULT__MAXWELLPLANEWAVESINBOX (no_8)

◆ DEFAULT__MAXWELLRESTARTWRITEINTERVAL

#define DEFAULT__MAXWELLRESTARTWRITEINTERVAL (50_8)

◆ DEFAULT__MAXWELLTDETRSAPPROX

#define DEFAULT__MAXWELLTDETRSAPPROX (no_8)

◆ DEFAULT__MAXWELLTDOUTPUT

#define DEFAULT__MAXWELLTDOUTPUT (maxwell_energy_8)

◆ DEFAULT__MAXWELLTESTQUADRUPOLE

#define DEFAULT__MAXWELLTESTQUADRUPOLE (no_8)

◆ DEFAULT__MEDIUMDISPERSIONTYPE

#define DEFAULT__MEDIUMDISPERSIONTYPE (drude_medium_8)

◆ DEFAULT__MEDIUMELECTRICSIGMA

#define DEFAULT__MEDIUMELECTRICSIGMA (0._8)

◆ DEFAULT__MEDIUMEPSILONFACTOR

#define DEFAULT__MEDIUMEPSILONFACTOR (1.0._8)

◆ DEFAULT__MEDIUMMAGNETICSIGMA

#define DEFAULT__MEDIUMMAGNETICSIGMA (0._8)

◆ DEFAULT__MEDIUMMUFACTOR

#define DEFAULT__MEDIUMMUFACTOR (1.0_8)

◆ DEFAULT__MEDIUMPOLEDAMPING

#define DEFAULT__MEDIUMPOLEDAMPING (0_8)

◆ DEFAULT__MEDIUMPOLEENERGY

#define DEFAULT__MEDIUMPOLEENERGY (0_8)

◆ DEFAULT__MEDIUMPOLESTRENGTH

#define DEFAULT__MEDIUMPOLESTRENGTH (1.0_8)

◆ DEFAULT__MEDIUMWIDTH

#define DEFAULT__MEDIUMWIDTH (0.0_8)

◆ DEFAULT__MEMORYLIMIT

#define DEFAULT__MEMORYLIMIT (-1_8)

◆ DEFAULT__MESHINDEXTYPE

#define DEFAULT__MESHINDEXTYPE (idx_cubic_8)

◆ DEFAULT__MESHLOCALORDER

#define DEFAULT__MESHLOCALORDER (blocks_8)

◆ DEFAULT__MESHPARTITIONSTENCIL

#define DEFAULT__MESHPARTITIONSTENCIL (stencil_star_8)

◆ DEFAULT__MESHPARTITIONVIRTUALSIZE

#define DEFAULT__MESHPARTITIONVIRTUALSIZE (mesh_8)

◆ DEFAULT__MESHUSETOPOLOGY

#define DEFAULT__MESHUSETOPOLOGY (false_8)

◆ DEFAULT__MIXINTERVAL

#define DEFAULT__MIXINTERVAL (1_8)

◆ DEFAULT__MIXNUMBERSTEPS

#define DEFAULT__MIXNUMBERSTEPS (4_8)

◆ DEFAULT__MIXING

#define DEFAULT__MIXING (0.3_8)

◆ DEFAULT__MIXINGKERKER

#define DEFAULT__MIXINGKERKER (false_8)

◆ DEFAULT__MIXINGKERKERFACTOR

#define DEFAULT__MIXINGKERKERFACTOR (1.0_8)

◆ DEFAULT__MIXINGMAGNETIZATION

#define DEFAULT__MIXINGMAGNETIZATION (1.5_8)

◆ DEFAULT__MIXINGPRECONDITIONER

#define DEFAULT__MIXINGPRECONDITIONER (false_8)

◆ DEFAULT__MIXINGRESIDUAL

#define DEFAULT__MIXINGRESIDUAL (0.05_8)

◆ DEFAULT__MIXINGRESTART

#define DEFAULT__MIXINGRESTART (20_8)

◆ DEFAULT__MIXINGSCHEME

#define DEFAULT__MIXINGSCHEME (broyden_8)

◆ DEFAULT__MIXINGSPINDENSITYMATRIX

#define DEFAULT__MIXINGSPINDENSITYMATRIX (false_8)

◆ DEFAULT__MULTIGRIDDERIVATIVESORDER

#define DEFAULT__MULTIGRIDDERIVATIVESORDER (1_8)

◆ DEFAULT__MULTIGRIDLEVELS

#define DEFAULT__MULTIGRIDLEVELS (4_8)

◆ DEFAULT__MULTIGRIDMAXCYCLES

#define DEFAULT__MULTIGRIDMAXCYCLES (50_8)

◆ DEFAULT__MULTIGRIDPOSTSMOOTHINGSTEPS

#define DEFAULT__MULTIGRIDPOSTSMOOTHINGSTEPS (4_8)

◆ DEFAULT__MULTIGRIDPRESMOOTHINGSTEPS

#define DEFAULT__MULTIGRIDPRESMOOTHINGSTEPS (1_8)

◆ DEFAULT__MULTIGRIDRESTRICTIONMETHOD

#define DEFAULT__MULTIGRIDRESTRICTIONMETHOD (fullweight_8)

◆ DEFAULT__MULTIPOLAREXPANSIONTERMS

#define DEFAULT__MULTIPOLAREXPANSIONTERMS (electric_dipole_8)

◆ DEFAULT__NDSFATIMEINTEGRATIONSTEP

#define DEFAULT__NDSFATIMEINTEGRATIONSTEP (0.01_8)

◆ DEFAULT__NDIMMODELMB

#define DEFAULT__NDIMMODELMB (1_8)

◆ DEFAULT__NFFTCUTOFF

#define DEFAULT__NFFTCUTOFF (6_8)

◆ DEFAULT__NFFTGURUINTERFACE

#define DEFAULT__NFFTGURUINTERFACE (false_8)

◆ DEFAULT__NFFTOVERSAMPLING

#define DEFAULT__NFFTOVERSAMPLING (2_8)

◆ DEFAULT__NFFTPRECOMPUTE

#define DEFAULT__NFFTPRECOMPUTE (NFFT_PRE_PSI_8)

◆ DEFAULT__NLOPERATORCOMPACTBOUNDARIES

#define DEFAULT__NLOPERATORCOMPACTBOUNDARIES (no_8)

◆ DEFAULT__NPARTICLEMODELMB

#define DEFAULT__NPARTICLEMODELMB (0_8)

◆ DEFAULT__NTYPEPARTICLEMODELMB

#define DEFAULT__NTYPEPARTICLEMODELMB (1_8)

◆ DEFAULT__NUMBEROFREPLICAS

#define DEFAULT__NUMBEROFREPLICAS (1_8)

◆ DEFAULT__OCTCHECKGRADIENT

#define DEFAULT__OCTCHECKGRADIENT (0.0_8)

◆ DEFAULT__OCTCONTROLFUNCTIONOMEGAMAX

#define DEFAULT__OCTCONTROLFUNCTIONOMEGAMAX (-1.0_8)

◆ DEFAULT__OCTCONTROLFUNCTIONREPRESENTATION

#define DEFAULT__OCTCONTROLFUNCTIONREPRESENTATION (control_fourier_series_h_8)

◆ DEFAULT__OCTCONTROLFUNCTIONTYPE

#define DEFAULT__OCTCONTROLFUNCTIONTYPE (controlfunction_mode_epsilon_8)

◆ DEFAULT__OCTCURRENTFUNCTIONAL

#define DEFAULT__OCTCURRENTFUNCTIONAL (oct_no_curr_8)

◆ DEFAULT__OCTCURRENTWEIGHT

#define DEFAULT__OCTCURRENTWEIGHT (0.0_8)

◆ DEFAULT__OCTDELTA

#define DEFAULT__OCTDELTA (0.0_8)

◆ DEFAULT__OCTDIRECTSTEP

#define DEFAULT__OCTDIRECTSTEP (0.25_8)

◆ DEFAULT__OCTDOUBLECHECK

#define DEFAULT__OCTDOUBLECHECK (true_8)

◆ DEFAULT__OCTDUMPINTERMEDIATE

#define DEFAULT__OCTDUMPINTERMEDIATE (true_8)

◆ DEFAULT__OCTEPS

#define DEFAULT__OCTEPS (1.0e-6_8)

◆ DEFAULT__OCTETA

#define DEFAULT__OCTETA (1.0_8)

◆ DEFAULT__OCTFIXFLUENCETO

#define DEFAULT__OCTFIXFLUENCETO (0.0_8)

◆ DEFAULT__OCTFIXINITIALFLUENCE

#define DEFAULT__OCTFIXINITIALFLUENCE (yes_8)

◆ DEFAULT__OCTHARMONICWEIGHT

#define DEFAULT__OCTHARMONICWEIGHT ("1"_8)

◆ DEFAULT__OCTINITIALSTATE

#define DEFAULT__OCTINITIALSTATE (oct_is_groundstate_8)

◆ DEFAULT__OCTMAXITER

#define DEFAULT__OCTMAXITER (10_8)

◆ DEFAULT__OCTNUMBERCHECKPOINTS

#define DEFAULT__OCTNUMBERCHECKPOINTS (0_8)

◆ DEFAULT__OCTOPTIMIZEHARMONICSPECTRUM

#define DEFAULT__OCTOPTIMIZEHARMONICSPECTRUM (no_8)

◆ DEFAULT__OCTPENALTY

#define DEFAULT__OCTPENALTY (1.0_8)

◆ DEFAULT__OCTRANDOMINITIALGUESS

#define DEFAULT__OCTRANDOMINITIALGUESS (false_8)

◆ DEFAULT__OCTSCHEME

#define DEFAULT__OCTSCHEME (oct_zbr98_8)

◆ DEFAULT__OCTSTARTITERCURRTG

#define DEFAULT__OCTSTARTITERCURRTG (0_8)

◆ DEFAULT__OCTTARGETDENSITYFROMSTATE

#define DEFAULT__OCTTARGETDENSITYFROMSTATE (no_8)

◆ DEFAULT__OCTTARGETOPERATOR

#define DEFAULT__OCTTARGETOPERATOR (oct_tg_gstransformation_8)

◆ DEFAULT__OCTTARGETTRANSFORMSTATES

#define DEFAULT__OCTTARGETTRANSFORMSTATES (no_8)

◆ DEFAULT__OEPLEVEL

#define DEFAULT__OEPLEVEL (oep_kli_8)

◆ DEFAULT__OEPMIXING

#define DEFAULT__OEPMIXING (1.0_8)

◆ DEFAULT__OEPMIXINGSCHEME

#define DEFAULT__OEPMIXINGSCHEME (oep_mixing_scheme_const_8)

◆ DEFAULT__OEPREMOVEELECTRON

#define DEFAULT__OEPREMOVEELECTRON (.false._8)

◆ DEFAULT__ONLYUSERDEFINEDINITIALSTATES

#define DEFAULT__ONLYUSERDEFINEDINITIALSTATES (no_8)

◆ DEFAULT__OPERATEACCEL

#define DEFAULT__OPERATEACCEL (map_8)

◆ DEFAULT__OPERATECOMPLEX

#define DEFAULT__OPERATECOMPLEX (optimized_8)

◆ DEFAULT__OPERATEDOUBLE

#define DEFAULT__OPERATEDOUBLE (optimized_8)

◆ DEFAULT__OPTIMIZECHEBYSHEVFILTERDEGREE

#define DEFAULT__OPTIMIZECHEBYSHEVFILTERDEGREE (yes_8)

◆ DEFAULT__OUTPUT

#define DEFAULT__OUTPUT (none_8)

◆ DEFAULT__OUTPUTDURINGSCF

#define DEFAULT__OUTPUTDURINGSCF (no_8)

◆ DEFAULT__OUTPUTFORMAT

#define DEFAULT__OUTPUTFORMAT (0_8)

◆ DEFAULT__OUTPUTINTERVAL

#define DEFAULT__OUTPUTINTERVAL (50_8)

◆ DEFAULT__OUTPUTITERDIR

#define DEFAULT__OUTPUTITERDIR ("output_iter"_8)

◆ DEFAULT__OUTPUTMEEND

#define DEFAULT__OUTPUTMEEND (1_8)

◆ DEFAULT__OUTPUTMEMULTIPOLES

#define DEFAULT__OUTPUTMEMULTIPOLES (1_8)

◆ DEFAULT__OUTPUTMESTART

#define DEFAULT__OUTPUTMESTART (1_8)

◆ DEFAULT__OUTPUTMATRIXELEMENTS

#define DEFAULT__OUTPUTMATRIXELEMENTS (none_8)

◆ DEFAULT__OUTPUTWFSNUMBER

#define DEFAULT__OUTPUTWFSNUMBER (all_8)

◆ DEFAULT__PCMCALCMETHOD

#define DEFAULT__PCMCALCMETHOD (pcm_direct_8)

◆ DEFAULT__PCMCALCULATION

#define DEFAULT__PCMCALCULATION (no_8)

◆ DEFAULT__PCMCHARGESMEARNN

#define DEFAULT__PCMCHARGESMEARNN (2_8)

◆ DEFAULT__PCMDEBYERELAXTIME

#define DEFAULT__PCMDEBYERELAXTIME (0.0_8)

◆ DEFAULT__PCMDRUDELDAMPING

#define DEFAULT__PCMDRUDELDAMPING (0.0_8)

◆ DEFAULT__PCMDRUDELOMEGA

#define DEFAULT__PCMDRUDELOMEGA (<math>\sqrt{1/(\varepsilon_0-1)}</math>_8)

◆ DEFAULT__PCMDYNAMICEPSILON

#define DEFAULT__PCMDYNAMICEPSILON (PCMStaticEpsilon_8)

◆ DEFAULT__PCMEOMINITIALCHARGES

#define DEFAULT__PCMEOMINITIALCHARGES (0_8)

◆ DEFAULT__PCMEPSILONMODEL

#define DEFAULT__PCMEPSILONMODEL (pcm_debye_8)

◆ DEFAULT__PCMGAMESSBENCHMARK

#define DEFAULT__PCMGAMESSBENCHMARK (.false._8)

◆ DEFAULT__PCMKICK

#define DEFAULT__PCMKICK (no_8)

◆ DEFAULT__PCMLOCALFIELD

#define DEFAULT__PCMLOCALFIELD (no_8)

◆ DEFAULT__PCMQTOTTOL

#define DEFAULT__PCMQTOTTOL (0.5_8)

◆ DEFAULT__PCMRENORMCHARGES

#define DEFAULT__PCMRENORMCHARGES (.false._8)

◆ DEFAULT__PCMSMEARINGFACTOR

#define DEFAULT__PCMSMEARINGFACTOR (1.0_8)

◆ DEFAULT__PCMSOLUTE

#define DEFAULT__PCMSOLUTE (yes_8)

◆ DEFAULT__PCMSPHERESONH

#define DEFAULT__PCMSPHERESONH (no_8)

◆ DEFAULT__PCMSTATICEPSILON

#define DEFAULT__PCMSTATICEPSILON (1.0_8)

◆ DEFAULT__PCMTDLEVEL

#define DEFAULT__PCMTDLEVEL (eq_8)

◆ DEFAULT__PCMTESSMINDISTANCE

#define DEFAULT__PCMTESSMINDISTANCE (0.1_8)

◆ DEFAULT__PCMTESSSUBDIVIDER

#define DEFAULT__PCMTESSSUBDIVIDER (1_8)

◆ DEFAULT__PCMUPDATEITER

#define DEFAULT__PCMUPDATEITER (1_8)

◆ DEFAULT__PCMVDWRADII

#define DEFAULT__PCMVDWRADII (pcm_vdw_optimized_8)

◆ DEFAULT__PESMASK2PENLARGEFACTOR

#define DEFAULT__PESMASK2PENLARGEFACTOR (1.0_8)

◆ DEFAULT__PESMASKENLARGEFACTOR

#define DEFAULT__PESMASKENLARGEFACTOR (1_8)

◆ DEFAULT__PESMASKFILTERCUTOFF

#define DEFAULT__PESMASKFILTERCUTOFF (-1_8)

◆ DEFAULT__PESMASKINCLUDEPSIA

#define DEFAULT__PESMASKINCLUDEPSIA (false_8)

◆ DEFAULT__PESMASKMODE

#define DEFAULT__PESMASKMODE (mask_mode_8)

◆ DEFAULT__PESMASKPLANEWAVEPROJECTION

#define DEFAULT__PESMASKPLANEWAVEPROJECTION (fft_map_8)

◆ DEFAULT__PESMASKSHAPE

#define DEFAULT__PESMASKSHAPE (m_sin2_8)

◆ DEFAULT__PESMASKSPECTENERGYMAX

#define DEFAULT__PESMASKSPECTENERGYMAX (maxval(mask%Lk)<math>^2/2</math>_8)

◆ DEFAULT__PESMASKSTARTTIME

#define DEFAULT__PESMASKSTARTTIME (-1.0_8)

◆ DEFAULT__PES_FLUX_DELTAK

#define DEFAULT__PES_FLUX_DELTAK (0.02_8)

◆ DEFAULT__PES_FLUX_KMAX

#define DEFAULT__PES_FLUX_KMAX (1.0_8)

◆ DEFAULT__PES_FLUX_KMIN

#define DEFAULT__PES_FLUX_KMIN (0.0_8)

◆ DEFAULT__PES_FLUX_LMAX

#define DEFAULT__PES_FLUX_LMAX (80_8)

◆ DEFAULT__PES_FLUX_STEPSPHIK

#define DEFAULT__PES_FLUX_STEPSPHIK (90_8)

◆ DEFAULT__PES_FLUX_STEPSTHETAK

#define DEFAULT__PES_FLUX_STEPSTHETAK (45_8)

◆ DEFAULT__PES_SPM_OMEGAMAX

#define DEFAULT__PES_SPM_OMEGAMAX (0.0_8)

◆ DEFAULT__PES_SPM_STEPSPHIR

#define DEFAULT__PES_SPM_STEPSPHIR (90_8)

◆ DEFAULT__PES_SPM_STEPSTHETAR

#define DEFAULT__PES_SPM_STEPSTHETAR (45_8)

◆ DEFAULT__PES_SPM_RECIPE

#define DEFAULT__PES_SPM_RECIPE (phase_8)

◆ DEFAULT__PNFFTCUTOFF

#define DEFAULT__PNFFTCUTOFF (6_8)

◆ DEFAULT__PNFFTOVERSAMPLING

#define DEFAULT__PNFFTOVERSAMPLING (2.0_8)

◆ DEFAULT__PARDOMAINS

#define DEFAULT__PARDOMAINS (auto_8)

◆ DEFAULT__PARKPOINTS

#define DEFAULT__PARKPOINTS (auto_8)

◆ DEFAULT__PAROTHER

#define DEFAULT__PAROTHER (auto_8)

◆ DEFAULT__PARALLELXC

#define DEFAULT__PARALLELXC (true_8)

◆ DEFAULT__PARALLELIZATIONNUMBERSLAVES

#define DEFAULT__PARALLELIZATIONNUMBERSLAVES (0_8)

◆ DEFAULT__PARALLELIZATIONOFDERIVATIVES

#define DEFAULT__PARALLELIZATIONOFDERIVATIVES (non_blocking_8)

◆ DEFAULT__PARALLELIZATIONPOISSONALLNODES

#define DEFAULT__PARALLELIZATIONPOISSONALLNODES (true_8)

◆ DEFAULT__PARTICLEMASS

#define DEFAULT__PARTICLEMASS (1.0_8)

◆ DEFAULT__PARTITIONPRINT

#define DEFAULT__PARTITIONPRINT (true_8)

◆ DEFAULT__PAULIHAMILTONIANTERMS

#define DEFAULT__PAULIHAMILTONIANTERMS (non_uniform_vector_potential_8)

◆ DEFAULT__PERIODICDIMENSIONS

#define DEFAULT__PERIODICDIMENSIONS (0_8)

◆ DEFAULT__PHOTODOPINGBAND

#define DEFAULT__PHOTODOPINGBAND (1_8)

◆ DEFAULT__PHOTODOPINGNUMELECTRONS

#define DEFAULT__PHOTODOPINGNUMELECTRONS (0_8)

◆ DEFAULT__PHOTODOPINGSMEARING

#define DEFAULT__PHOTODOPINGSMEARING (0.1_8)

◆ DEFAULT__PHOTOELECTRONSPECTRUM

#define DEFAULT__PHOTOELECTRONSPECTRUM (none_8)

◆ DEFAULT__PHOTOELECTRONSPECTRUMOUTPUT

#define DEFAULT__PHOTOELECTRONSPECTRUMOUTPUT (none_8)

◆ DEFAULT__PHOTONETA

#define DEFAULT__PHOTONETA (0.0000367_8)

◆ DEFAULT__PHOTONXCENERGYMETHOD

#define DEFAULT__PHOTONXCENERGYMETHOD (1_8)

◆ DEFAULT__PHOTONXCETAC

#define DEFAULT__PHOTONXCETAC (1.0_8)

◆ DEFAULT__PHOTONXCLDAKAPPA

#define DEFAULT__PHOTONXCLDAKAPPA (1.0_8)

◆ DEFAULT__PHOTONXCLAMBSHIFT

#define DEFAULT__PHOTONXCLAMBSHIFT (.false._8)

◆ DEFAULT__PHOTONXCLAMBSHIFTOMEGACUTOFF

#define DEFAULT__PHOTONXCLAMBSHIFTOMEGACUTOFF (0.0_8)

◆ DEFAULT__PHOTONXCLAMBSHIFTRENORMALIZEMASS

#define DEFAULT__PHOTONXCLAMBSHIFTRENORMALIZEMASS (.false._8)

◆ DEFAULT__PHOTONMODESFILENAME

#define DEFAULT__PHOTONMODESFILENAME ("photonmodes"_8)

◆ DEFAULT__POISSON1DSOFTCOULOMBPARAM

#define DEFAULT__POISSON1DSOFTCOULOMBPARAM (1.0_8)

◆ DEFAULT__POISSONSOLVERBOUNDARIES

#define DEFAULT__POISSONSOLVERBOUNDARIES (multipole_8)

◆ DEFAULT__POISSONSOLVERMAXITER

#define DEFAULT__POISSONSOLVERMAXITER (500_8)

◆ DEFAULT__POISSONSOLVERNODES

#define DEFAULT__POISSONSOLVERNODES (0_8)

◆ DEFAULT__POISSONSOLVERPSOLVERPARALLELDATA

#define DEFAULT__POISSONSOLVERPSOLVERPARALLELDATA (yes_8)

◆ DEFAULT__POISSONSOLVERTHRESHOLD

#define DEFAULT__POISSONSOLVERTHRESHOLD (1e-6_8)

◆ DEFAULT__POISSONTESTPERIODICTHRESHOLD

#define DEFAULT__POISSONTESTPERIODICTHRESHOLD (1e-5_8)

◆ DEFAULT__PROFILINGALLNODES

#define DEFAULT__PROFILINGALLNODES (no_8)

◆ DEFAULT__PROFILINGMODE

#define DEFAULT__PROFILINGMODE (no_8)

◆ DEFAULT__PROFILINGOUTPUTTREE

#define DEFAULT__PROFILINGOUTPUTTREE (yes_8)

◆ DEFAULT__PROFILINGOUTPUTYAML

#define DEFAULT__PROFILINGOUTPUTYAML (no_8)

◆ DEFAULT__PROPAGATESPATIALMAXWELLFIELD

#define DEFAULT__PROPAGATESPATIALMAXWELLFIELD (yes_8)

◆ DEFAULT__PROPAGATIONSPECTRUMDAMPFACTOR

#define DEFAULT__PROPAGATIONSPECTRUMDAMPFACTOR (-1.0_8)

◆ DEFAULT__PROPAGATIONSPECTRUMENDTIME

#define DEFAULT__PROPAGATIONSPECTRUMENDTIME (-1.0_8)

◆ DEFAULT__PROPAGATIONSPECTRUMENERGYSTEP

#define DEFAULT__PROPAGATIONSPECTRUMENERGYSTEP (0.01_8)

◆ DEFAULT__PROPAGATIONSPECTRUMMAXENERGY

#define DEFAULT__PROPAGATIONSPECTRUMMAXENERGY (20_8)

◆ DEFAULT__PROPAGATIONSPECTRUMMINENERGY

#define DEFAULT__PROPAGATIONSPECTRUMMINENERGY (0_8)

◆ DEFAULT__PROPAGATIONSPECTRUMSIGMADIAGONALIZATION

#define DEFAULT__PROPAGATIONSPECTRUMSIGMADIAGONALIZATION (.false._8)

◆ DEFAULT__PROPAGATIONSPECTRUMSTARTTIME

#define DEFAULT__PROPAGATIONSPECTRUMSTARTTIME (0.0_8)

◆ DEFAULT__PROPAGATIONSPECTRUMSYMMETRIZESIGMA

#define DEFAULT__PROPAGATIONSPECTRUMSYMMETRIZESIGMA (.false._8)

◆ DEFAULT__PROPAGATIONSPECTRUMTRANSFORM

#define DEFAULT__PROPAGATIONSPECTRUMTRANSFORM (sine_8)

◆ DEFAULT__PROPAGATIONSPECTRUMTYPE

#define DEFAULT__PROPAGATIONSPECTRUMTYPE (AbsorptionSpectrum_8)

◆ DEFAULT__PSEUDOPOTENTIALSET

#define DEFAULT__PSEUDOPOTENTIALSET (standard_8)

◆ DEFAULT__QPOINTSGRID

#define DEFAULT__QPOINTSGRID (KPointsGrid_8)

◆ DEFAULT__RDMBASIS

#define DEFAULT__RDMBASIS (yes_8)

◆ DEFAULT__RDMCONVENER

#define DEFAULT__RDMCONVENER (1e-6_8)

◆ DEFAULT__RDMHARTREEFOCK

#define DEFAULT__RDMHARTREEFOCK (no_8)

◆ DEFAULT__RDMTOLERANCE

#define DEFAULT__RDMTOLERANCE (1e-7_8)

◆ DEFAULT__RDMTOLERANCEFO

#define DEFAULT__RDMTOLERANCEFO (1e-4_8)

◆ DEFAULT__RANDOMVELOCITYTEMP

#define DEFAULT__RANDOMVELOCITYTEMP (0.0_8)

◆ DEFAULT__RASHBASPINORBITCOUPLING

#define DEFAULT__RASHBASPINORBITCOUPLING (0.0_8)

◆ DEFAULT__RECALCULATEGSDURINGEVOLUTION

#define DEFAULT__RECALCULATEGSDURINGEVOLUTION (no_8)

◆ DEFAULT__REGRIDDINGINTERPOLATIONLEVEL

#define DEFAULT__REGRIDDINGINTERPOLATIONLEVEL (regridding_linear_8)

◆ DEFAULT__REGRIDDINGRESCALE

#define DEFAULT__REGRIDDINGRESCALE (scale_norm2_8)

◆ DEFAULT__REGULARIZATIONFUNCTION

#define DEFAULT__REGULARIZATIONFUNCTION (COS2_8)

◆ DEFAULT__REGULARIZATIONFUNCTIONWIDTH

#define DEFAULT__REGULARIZATIONFUNCTIONWIDTH (2_8)

◆ DEFAULT__RELATIVISTICCORRECTION

#define DEFAULT__RELATIVISTICCORRECTION (non_relativistic_8)

◆ DEFAULT__REORDERRANKS

#define DEFAULT__REORDERRANKS (no_8)

◆ DEFAULT__REPORTMEMORY

#define DEFAULT__REPORTMEMORY (no_8)

◆ DEFAULT__RESPONSEMETHOD

#define DEFAULT__RESPONSEMETHOD (sternheimer_8)

◆ DEFAULT__RESTARTFIXEDOCCUPATIONS

#define DEFAULT__RESTARTFIXEDOCCUPATIONS (yes_8)

◆ DEFAULT__RESTARTREORDEROCCS

#define DEFAULT__RESTARTREORDEROCCS (no_8)

◆ DEFAULT__RESTARTWALLTIMEPERIOD

#define DEFAULT__RESTARTWALLTIMEPERIOD (120_8)

◆ DEFAULT__RESTARTWRITE

#define DEFAULT__RESTARTWRITE (true_8)

◆ DEFAULT__RESTARTWRITEINTERVAL

#define DEFAULT__RESTARTWRITEINTERVAL (50_8)

◆ DEFAULT__RESTARTWRITETIME

#define DEFAULT__RESTARTWRITETIME (5_8)

◆ DEFAULT__ROOTSOLVER

#define DEFAULT__ROOTSOLVER (root_newton_8)

◆ DEFAULT__ROOTSOLVERABSTOLERANCE

#define DEFAULT__ROOTSOLVERABSTOLERANCE (1e-10_8)

◆ DEFAULT__ROOTSOLVERMAXITER

#define DEFAULT__ROOTSOLVERMAXITER (500_8)

◆ DEFAULT__ROOTSOLVERRELTOLERANCE

#define DEFAULT__ROOTSOLVERRELTOLERANCE (1e-10_8)

◆ DEFAULT__SCDMFORPZSIC

#define DEFAULT__SCDMFORPZSIC (.false._8)

◆ DEFAULT__SCDMSIGMA

#define DEFAULT__SCDMSIGMA (0.2_8)

◆ DEFAULT__SCFCALCULATEPARTIALCHARGES

#define DEFAULT__SCFCALCULATEPARTIALCHARGES (no_8)

◆ DEFAULT__SCFINLCAO

#define DEFAULT__SCFINLCAO (no_8)

◆ DEFAULT__SICCORRECTION

#define DEFAULT__SICCORRECTION (sic_none_8)

◆ DEFAULT__SOSTRENGTH

#define DEFAULT__SOSTRENGTH (1.0_8)

◆ DEFAULT__SPARSKITABSTOLERANCE

#define DEFAULT__SPARSKITABSTOLERANCE (1e-10_8)

◆ DEFAULT__SPARSKITITEROUT

#define DEFAULT__SPARSKITITEROUT (-1_8)

◆ DEFAULT__SPARSKITKRYLOVSUBSPACESIZE

#define DEFAULT__SPARSKITKRYLOVSUBSPACESIZE (15_8)

◆ DEFAULT__SPARSKITMAXITER

#define DEFAULT__SPARSKITMAXITER (50000_8)

◆ DEFAULT__SPARSKITRELTOLERANCE

#define DEFAULT__SPARSKITRELTOLERANCE (1e-8_8)

◆ DEFAULT__SPARSKITSOLVER

#define DEFAULT__SPARSKITSOLVER (sk_bcg_8)

◆ DEFAULT__SPARSKITVERBOSESOLVER

#define DEFAULT__SPARSKITVERBOSESOLVER (no_8)

◆ DEFAULT__SKIPSORBITALS

#define DEFAULT__SKIPSORBITALS (no_8)

◆ DEFAULT__SLAKODIR

#define DEFAULT__SLAKODIR ("./"_8)

◆ DEFAULT__SMEARING

#define DEFAULT__SMEARING (0.1_8)

◆ DEFAULT__SMEARINGFUNCTION

#define DEFAULT__SMEARINGFUNCTION (semiconducting_8)

◆ DEFAULT__SMEARINGMPORDER

#define DEFAULT__SMEARINGMPORDER (1_8)

◆ DEFAULT__SPECIESPROJECTORSPHERETHRESHOLD

#define DEFAULT__SPECIESPROJECTORSPHERETHRESHOLD (0.001_8)

◆ DEFAULT__SPECIESTIMEDEPENDENT

#define DEFAULT__SPECIESTIMEDEPENDENT (no_8)

◆ DEFAULT__SPECTRUMMETHOD

#define DEFAULT__SPECTRUMMETHOD (fourier_8)

◆ DEFAULT__SPECTRUMSIGNALNOISE

#define DEFAULT__SPECTRUMSIGNALNOISE (0.0_8)

◆ DEFAULT__SPEEDOFLIGHTFACTOR

#define DEFAULT__SPEEDOFLIGHTFACTOR (1.0_8)

◆ DEFAULT__SPINCOMPONENTS

#define DEFAULT__SPINCOMPONENTS (unpolarized_8)

◆ DEFAULT__SPIRALBOUNDARYCONDITION

#define DEFAULT__SPIRALBOUNDARYCONDITION (no_8)

◆ DEFAULT__STATESCLDEVICEMEMORY

#define DEFAULT__STATESCLDEVICEMEMORY (-512_8)

◆ DEFAULT__STATESRANDOMIZATION

#define DEFAULT__STATESRANDOMIZATION (par_independent_8)

◆ DEFAULT__STATICELECTRICFIELD

#define DEFAULT__STATICELECTRICFIELD (0_8)

◆ DEFAULT__STATICMAGNETICFIELD2DGAUGE

#define DEFAULT__STATICMAGNETICFIELD2DGAUGE (linear_xy_8)

◆ DEFAULT__SUBSPACEDIAGONALIZATION

#define DEFAULT__SUBSPACEDIAGONALIZATION (standard_8)

◆ DEFAULT__SUPERCELLDIMENSIONS

#define DEFAULT__SUPERCELLDIMENSIONS (KPointsGrid_8)

◆ DEFAULT__SURFACECORRECTION

#define DEFAULT__SURFACECORRECTION (no_8)

◆ DEFAULT__SYMMETRIZEDENSITY

#define DEFAULT__SYMMETRIZEDENSITY (no_8)

◆ DEFAULT__SYMMETRIZEDYNAMICALMATRIX

#define DEFAULT__SYMMETRIZEDYNAMICALMATRIX (true_8)

◆ DEFAULT__TDCHEBYSHEVTOL

#define DEFAULT__TDCHEBYSHEVTOL (1e-10_8)

◆ DEFAULT__TDDELTAKICKTIME

#define DEFAULT__TDDELTAKICKTIME (0.0_8)

◆ DEFAULT__TDDELTASTRENGTH

#define DEFAULT__TDDELTASTRENGTH (0_8)

◆ DEFAULT__TDDELTASTRENGTHMODE

#define DEFAULT__TDDELTASTRENGTHMODE (kick_density_8)

◆ DEFAULT__TDDYNAMICS

#define DEFAULT__TDDYNAMICS (ehrenfest_8)

◆ DEFAULT__TDEXPORDER

#define DEFAULT__TDEXPORDER (4_8)

◆ DEFAULT__TDEXPONENTIALMETHOD

#define DEFAULT__TDEXPONENTIALMETHOD (taylor_8)

◆ DEFAULT__TDFLOQUETDIMENSION

#define DEFAULT__TDFLOQUETDIMENSION (-1_8)

◆ DEFAULT__TDFLOQUETFREQUENCY

#define DEFAULT__TDFLOQUETFREQUENCY (0_8)

◆ DEFAULT__TDFLOQUETSAMPLE

#define DEFAULT__TDFLOQUETSAMPLE (20_8)

◆ DEFAULT__TDFREEZEDFTUOCCUPATIONS

#define DEFAULT__TDFREEZEDFTUOCCUPATIONS (no_8)

◆ DEFAULT__TDFREEZEHXC

#define DEFAULT__TDFREEZEHXC (no_8)

◆ DEFAULT__TDFREEZEORBITALS

#define DEFAULT__TDFREEZEORBITALS (0_8)

◆ DEFAULT__TDFREEZEU

#define DEFAULT__TDFREEZEU (no_8)

◆ DEFAULT__TDIONICTIMESCALE

#define DEFAULT__TDIONICTIMESCALE (1.0_8)

◆ DEFAULT__TDLANCZOSTOL

#define DEFAULT__TDLANCZOSTOL (1e-5_8)

◆ DEFAULT__TDMAXSTEPS

#define DEFAULT__TDMAXSTEPS (1500_8)

◆ DEFAULT__TDMULTIPOLELMAX

#define DEFAULT__TDMULTIPOLELMAX (1_8)

◆ DEFAULT__TDOUTPUT

#define DEFAULT__TDOUTPUT (multipoles_8)

◆ DEFAULT__TDOUTPUTCOMPUTEINTERVAL

#define DEFAULT__TDOUTPUTCOMPUTEINTERVAL (50_8)

◆ DEFAULT__TDOUTPUTDFTU

#define DEFAULT__TDOUTPUTDFTU (none_8)

◆ DEFAULT__TDOUTPUTRESOLVESTATES

#define DEFAULT__TDOUTPUTRESOLVESTATES (No_8)

◆ DEFAULT__TDPHOTONICTIMESCALE

#define DEFAULT__TDPHOTONICTIMESCALE (1.0_8)

◆ DEFAULT__TDPOLARIZATIONEQUIVAXES

#define DEFAULT__TDPOLARIZATIONEQUIVAXES (0_8)

◆ DEFAULT__TDPROJSTATESTART

#define DEFAULT__TDPROJSTATESTART (1_8)

◆ DEFAULT__TDPROPAGATOR

#define DEFAULT__TDPROPAGATOR (etrs_8)

◆ DEFAULT__TDSCFTHRESHOLD

#define DEFAULT__TDSCFTHRESHOLD (1.0e-6_8)

◆ DEFAULT__TDSCISSOR

#define DEFAULT__TDSCISSOR (0.0_8)

◆ DEFAULT__TDSTEPSWITHSELFCONSISTENCY

#define DEFAULT__TDSTEPSWITHSELFCONSISTENCY (0_8)

◆ DEFAULT__TDSYSTEMPROPAGATOR

#define DEFAULT__TDSYSTEMPROPAGATOR (static_8)

◆ DEFAULT__TEMPERATUREFUNCTION

#define DEFAULT__TEMPERATUREFUNCTION ("temperature"_8)

◆ DEFAULT__TESTBATCHOPS

#define DEFAULT__TESTBATCHOPS (ops_axpy_8)

◆ DEFAULT__TESTHAMILTONIANAPPLY

#define DEFAULT__TESTHAMILTONIANAPPLY (term_all_8)

◆ DEFAULT__TESTMAXBLOCKSIZE

#define DEFAULT__TESTMAXBLOCKSIZE (128_8)

◆ DEFAULT__TESTMINBLOCKSIZE

#define DEFAULT__TESTMINBLOCKSIZE (1_8)

◆ DEFAULT__TESTMODE

#define DEFAULT__TESTMODE (hartree_8)

◆ DEFAULT__TESTREPETITIONS

#define DEFAULT__TESTREPETITIONS (1_8)

◆ DEFAULT__TESTTYPE

#define DEFAULT__TESTTYPE (all_8)

◆ DEFAULT__TESTVECTORPOTENTIALTYPE

#define DEFAULT__TESTVECTORPOTENTIALTYPE (bounded_8)

◆ DEFAULT__THERMOSTAT

#define DEFAULT__THERMOSTAT (none_8)

◆ DEFAULT__THERMOSTATMASS

#define DEFAULT__THERMOSTATMASS (1.0_8)

◆ DEFAULT__TIMEZERO

#define DEFAULT__TIMEZERO (no_8)

◆ DEFAULT__TOTALSTATES

#define DEFAULT__TOTALSTATES (0_8)

◆ DEFAULT__TRANSFORMSTATES

#define DEFAULT__TRANSFORMSTATES (no_8)

◆ DEFAULT__TRANSIENTABSORPTIONREFERENCE

#define DEFAULT__TRANSIENTABSORPTIONREFERENCE ("."_8)

◆ DEFAULT__TRANSIENTMAGNETIZATIONREFERENCE

#define DEFAULT__TRANSIENTMAGNETIZATIONREFERENCE ("."_8)

◆ DEFAULT__TRANSVERSEFIELDCALCULATION

#define DEFAULT__TRANSVERSEFIELDCALCULATION (no_8)

◆ DEFAULT__UNFOLDENERGYSTEP

#define DEFAULT__UNFOLDENERGYSTEP (0_8)

◆ DEFAULT__UNFOLDLATTICEVECTORS

#define DEFAULT__UNFOLDLATTICEVECTORS (simple_8)

◆ DEFAULT__UNFOLDMODE

#define DEFAULT__UNFOLDMODE (none_8)

◆ DEFAULT__UNITS

#define DEFAULT__UNITS (atomic_8)

◆ DEFAULT__UNITSOUTPUT

#define DEFAULT__UNITSOUTPUT (atomic_8)

◆ DEFAULT__UNITSXYZFILES

#define DEFAULT__UNITSXYZFILES (angstrom_units_8)

◆ DEFAULT__UNOCCSHOWOCCSTATES

#define DEFAULT__UNOCCSHOWOCCSTATES (false_8)

◆ DEFAULT__UNOCCUSETD

#define DEFAULT__UNOCCUSETD (no_8)

◆ DEFAULT__USEALLATOMICORBITALS

#define DEFAULT__USEALLATOMICORBITALS (no_8)

◆ DEFAULT__VDWCORRECTION

#define DEFAULT__VDWCORRECTION (no_8)

◆ DEFAULT__VDWSELFCONSISTENT

#define DEFAULT__VDWSELFCONSISTENT (yes_8)

◆ DEFAULT__VDW_TS_CUTOFF

#define DEFAULT__VDW_TS_CUTOFF (10.0_8)

◆ DEFAULT__VDW_TS_DAMPING

#define DEFAULT__VDW_TS_DAMPING (20.0_8)

◆ DEFAULT__VDW_TS_SR

#define DEFAULT__VDW_TS_SR (0.94_8)

◆ DEFAULT__VIBRATIONALSPECTRUMTIMESTEPFACTOR

#define DEFAULT__VIBRATIONALSPECTRUMTIMESTEPFACTOR (10_8)

◆ DEFAULT__WALLTIME

#define DEFAULT__WALLTIME (0_8)

◆ DEFAULT__WANNIER90FILES

#define DEFAULT__WANNIER90FILES (w90_mmn_8)

◆ DEFAULT__WANNIER90MODE

#define DEFAULT__WANNIER90MODE (0_8)

◆ DEFAULT__WANNIER90PREFIX

#define DEFAULT__WANNIER90PREFIX (w90_8)

◆ DEFAULT__WANNIER90USESCDM

#define DEFAULT__WANNIER90USESCDM (no_8)

◆ DEFAULT__WANNIER90USETD

#define DEFAULT__WANNIER90USETD (no_8)

◆ DEFAULT__WORKDIR

#define DEFAULT__WORKDIR ("."_8)

◆ DEFAULT__XCDENSITYCORRECTION

#define DEFAULT__XCDENSITYCORRECTION (none_8)

◆ DEFAULT__XCDENSITYCORRECTIONCUTOFF

#define DEFAULT__XCDENSITYCORRECTIONCUTOFF (0.0_8)

◆ DEFAULT__XCDENSITYCORRECTIONMINIMUM

#define DEFAULT__XCDENSITYCORRECTIONMINIMUM (true_8)

◆ DEFAULT__XCDENSITYCORRECTIONNORMALIZE

#define DEFAULT__XCDENSITYCORRECTIONNORMALIZE (true_8)

◆ DEFAULT__XCDENSITYCORRECTIONOPTIMIZE

#define DEFAULT__XCDENSITYCORRECTIONOPTIMIZE (true_8)

◆ DEFAULT__XCKERNEL

#define DEFAULT__XCKERNEL (-1_8)

◆ DEFAULT__XCKERNELLRCALPHA

#define DEFAULT__XCKERNELLRCALPHA (0.0_8)

◆ DEFAULT__XCPHOTONFUNCTIONAL

#define DEFAULT__XCPHOTONFUNCTIONAL (0_8)

◆ DEFAULT__XCPHOTONINCLUDEHARTREE

#define DEFAULT__XCPHOTONINCLUDEHARTREE (yes_8)

◆ DEFAULT__XCUSEGAUGEINDEPENDENTKED

#define DEFAULT__XCUSEGAUGEINDEPENDENTKED (yes_8)

◆ DEFAULT__XSFCOORDINATESANIMSTEP

#define DEFAULT__XSFCOORDINATESANIMSTEP (1_8)

◆ DEFAULT__XALPHA

#define DEFAULT__XALPHA (1.0_8)

◆ DEFAULT__XLENGTH

#define DEFAULT__XLENGTH (<tt>Radius</tt>_8)

◆ DEFAULT__STDERR

#define DEFAULT__STDERR ("-"_8)

◆ DEFAULT__STDOUT

#define DEFAULT__STDOUT ("-"_8)

◆ DEFAULT__VDWNPOINTS

#define DEFAULT__VDWNPOINTS (6_8)

Macros