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Octopus 16.0
real-space, real-time, TDDFT code
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#define OPTION__AOTRUNCATION__AO_BOX (2_int64) |
#define OPTION__AOTRUNCATION__AO_FULL (1_int64) |
#define OPTION__AOTRUNCATION__AO_NLRADIUS (4_int64) |
#define OPTION__ABSORBINGBOUNDARIES__CAP (2_int64) |
#define OPTION__ABSORBINGBOUNDARIES__EXTERIOR (3_int64) |
#define OPTION__ABSORBINGBOUNDARIES__MASK (1_int64) |
#define OPTION__ABSORBINGBOUNDARIES__NOT_ABSORBING (0_int64) |
#define OPTION__ACCELDEVICE__ACCEL_DEFAULT (-4_int64) |
#define OPTION__ACCELDEVICE__ACCELERATOR (-3_int64) |
#define OPTION__ACCELDEVICE__CPU (-2_int64) |
#define OPTION__ACCELDEVICE__GPU (-1_int64) |
#define OPTION__ACCELPLATFORM__AMD (-2_int64) |
#define OPTION__ACCELPLATFORM__ATI (-4_int64) |
#define OPTION__ACCELPLATFORM__INTEL (-5_int64) |
#define OPTION__ACCELPLATFORM__NVIDIA (-3_int64) |
#define OPTION__ALLELECTRONTYPE__FULL_ANC (3_int64) |
#define OPTION__ALLELECTRONTYPE__FULL_DELTA (1_int64) |
#define OPTION__ALLELECTRONTYPE__FULL_GAUSSIAN (2_int64) |
#define OPTION__ALLELECTRONTYPE__NO (0_int64) |
#define OPTION__ARNOLDIORTHOGONALIZATION__CGS (3_int64) |
#define OPTION__ARNOLDIORTHOGONALIZATION__DRCGS (5_int64) |
#define OPTION__AXISTYPE__INERTIA (1_int64) |
#define OPTION__AXISTYPE__LARGE_AXIS (3_int64) |
#define OPTION__AXISTYPE__NONE (0_int64) |
#define OPTION__AXISTYPE__PSEUDO_INERTIA (2_int64) |
#define OPTION__BOXSHAPE__BOX_CGAL (6_int64) |
#define OPTION__BOXSHAPE__BOX_IMAGE (5_int64) |
#define OPTION__BOXSHAPE__CYLINDER (2_int64) |
#define OPTION__BOXSHAPE__MINIMUM (3_int64) |
#define OPTION__BOXSHAPE__PARALLELEPIPED (4_int64) |
#define OPTION__BOXSHAPE__SPHERE (1_int64) |
#define OPTION__BOXSHAPE__USER_DEFINED (77_int64) |
#define OPTION__CGDIRECTION__FLETCHER (1_int64) |
#define OPTION__CGDIRECTION__POLAK (2_int64) |
#define OPTION__CALCULATIONMODE__CASIDA (09_int64) |
#define OPTION__CALCULATIONMODE__DUMMY (17_int64) |
#define OPTION__CALCULATIONMODE__EM_RESP (08_int64) |
#define OPTION__CALCULATIONMODE__GO (05_int64) |
#define OPTION__CALCULATIONMODE__GS (01_int64) |
#define OPTION__CALCULATIONMODE__INVERT_KS (18_int64) |
#define OPTION__CALCULATIONMODE__KDOTP (15_int64) |
#define OPTION__CALCULATIONMODE__ONE_SHOT (14_int64) |
#define OPTION__CALCULATIONMODE__OPT_CONTROL (07_int64) |
#define OPTION__CALCULATIONMODE__RECIPE (99_int64) |
#define OPTION__CALCULATIONMODE__TD (03_int64) |
#define OPTION__CALCULATIONMODE__TEST (19_int64) |
#define OPTION__CALCULATIONMODE__UNOCC (02_int64) |
#define OPTION__CALCULATIONMODE__VDW (11_int64) |
#define OPTION__CALCULATIONMODE__VIB_MODES (12_int64) |
#define OPTION__CASIDAPARALLELEIGENSOLVER__CASIDA_ELPA (1_int64) |
#define OPTION__CASIDAPARALLELEIGENSOLVER__CASIDA_SCALAPACK (2_int64) |
#define OPTION__CASIDATHEORYLEVEL__EPS_DIFF (1_int64) |
#define OPTION__CASIDATHEORYLEVEL__LRTDDFT_CASIDA (16_int64) |
#define OPTION__CASIDATHEORYLEVEL__PETERSILKA (2_int64) |
#define OPTION__CASIDATHEORYLEVEL__TAMM_DANCOFF (4_int64) |
#define OPTION__CASIDATHEORYLEVEL__VARIATIONAL (8_int64) |
#define OPTION__CONVERTFTMETHOD__FAST_FOURIER (1_int64) |
#define OPTION__CONVERTFTMETHOD__STANDARD_FOURIER (2_int64) |
#define OPTION__CONVERTHOW__FORMAT (1_int64) |
#define OPTION__CONVERTHOW__FOURIER_TRANSFORM (2_int64) |
#define OPTION__CONVERTHOW__OPERATION (3_int64) |
#define OPTION__CURRENTDENSITY__GRADIENT (1_int64) |
#define OPTION__CURRENTDENSITY__GRADIENT_CORRECTED (2_int64) |
#define OPTION__CURRENTDENSITY__HAMILTONIAN (3_int64) |
#define OPTION__CURVMETHOD__CURV_AFFINE (1_int64) |
#define OPTION__CURVMETHOD__CURV_BRIGGS (3_int64) |
#define OPTION__CURVMETHOD__CURV_GYGI (2_int64) |
#define OPTION__CURVMETHOD__CURV_MODINE (4_int64) |
#define OPTION__DFTUDOUBLECOUNTING__DFT_U_AMF (1_int64) |
#define OPTION__DFTUDOUBLECOUNTING__DFT_U_FLL (0_int64) |
#define OPTION__DFTUDOUBLECOUNTING__DFT_U_MIX (2_int64) |
#define OPTION__DFTULEVEL__DFT_U_ACBN0 (2_int64) |
#define OPTION__DFTULEVEL__DFT_U_EMPIRICAL (1_int64) |
#define OPTION__DFTULEVEL__DFT_U_NONE (0_int64) |
#define OPTION__DFTUPOISSONSOLVER__DFT_U_POISSON_DIRECT (0_int64) |
#define OPTION__DFTUPOISSONSOLVER__DFT_U_POISSON_FFT (3_int64) |
#define OPTION__DFTUPOISSONSOLVER__DFT_U_POISSON_ISF (1_int64) |
#define OPTION__DFTUPOISSONSOLVER__DFT_U_POISSON_PSOLVER (2_int64) |
#define OPTION__DEBUG__EXTRA_CHECKS (16_int64) |
#define OPTION__DEBUG__INFO (1_int64) |
#define OPTION__DEBUG__INSTRUMENT (256_int64) |
#define OPTION__DEBUG__INTERACTION_GRAPH (32_int64) |
#define OPTION__DEBUG__INTERACTION_GRAPH_FULL (64_int64) |
#define OPTION__DEBUG__NO (0_int64) |
#define OPTION__DEBUG__PROPAGATION_GRAPH (128_int64) |
#define OPTION__DEBUG__TRACE (2_int64) |
#define OPTION__DEBUG__TRACE_FILE (8_int64) |
#define OPTION__DEBUG__TRACE_TERM (4_int64) |
#define OPTION__DERIVATIVESSTENCIL__STENCIL_CUBE (3_int64) |
#define OPTION__DERIVATIVESSTENCIL__STENCIL_STAR (1_int64) |
#define OPTION__DERIVATIVESSTENCIL__STENCIL_STARGENERAL (5_int64) |
#define OPTION__DERIVATIVESSTENCIL__STENCIL_STARPLUS (4_int64) |
#define OPTION__DERIVATIVESSTENCIL__STENCIL_VARIATIONAL (2_int64) |
#define OPTION__DESCRIBEPARTICLESMODELMB__ANYON (3_int64) |
#define OPTION__DESCRIBEPARTICLESMODELMB__BOSON (2_int64) |
#define OPTION__DESCRIBEPARTICLESMODELMB__FERMION (1_int64) |
#define OPTION__EMPERTURBATIONTYPE__ELECTRIC (1_int64) |
#define OPTION__EMPERTURBATIONTYPE__MAGNETIC (2_int64) |
#define OPTION__EMPERTURBATIONTYPE__NONE (0_int64) |
#define OPTION__EIGENSOLVER__CG (5_int64) |
#define OPTION__EIGENSOLVER__CHEBYSHEV_FILTER (12_int64) |
#define OPTION__EIGENSOLVER__EVOLUTION (9_int64) |
#define OPTION__EIGENSOLVER__PLAN (11_int64) |
#define OPTION__EIGENSOLVER__RMMDIIS (10_int64) |
#define OPTION__FFTLIBRARY__ACCEL (3_int64) |
#define OPTION__FFTLIBRARY__FFTW (1_int64) |
#define OPTION__FFTLIBRARY__PFFT (2_int64) |
#define OPTION__FFTPREPAREPLAN__FFTW_ESTIMATE (64_int64) |
#define OPTION__FFTPREPAREPLAN__FFTW_EXHAUSTIVE (8_int64) |
#define OPTION__FFTPREPAREPLAN__FFTW_MEASURE (0_int64) |
#define OPTION__FFTPREPAREPLAN__FFTW_PATIENT (32_int64) |
#define OPTION__FILTERPOTENTIALS__FILTER_BSB (3_int64) |
#define OPTION__FILTERPOTENTIALS__FILTER_TS (2_int64) |
#define OPTION__FILTERPOTENTIALS__FILTER_NONE (0_int64) |
#define OPTION__GOFIREINTEGRATOR__EULER (0_int64) |
#define OPTION__GOFIREINTEGRATOR__VERLET (1_int64) |
#define OPTION__GOMETHOD__CG_BFGS (4_int64) |
#define OPTION__GOMETHOD__CG_BFGS2 (5_int64) |
#define OPTION__GOMETHOD__CG_FR (2_int64) |
#define OPTION__GOMETHOD__CG_PR (3_int64) |
#define OPTION__GOMETHOD__FIRE (8_int64) |
#define OPTION__GOMETHOD__SIMPLEX (6_int64) |
#define OPTION__GOMETHOD__STEEP (1_int64) |
#define OPTION__GOMETHOD__STEEP_NATIVE (-1_int64) |
#define OPTION__GOOBJECTIVE__MINIMIZE_ENERGY (1_int64) |
#define OPTION__GOOBJECTIVE__MINIMIZE_FORCES (2_int64) |
#define OPTION__GOTYPE__CELL_SHAPE (2_int64) |
#define OPTION__GOTYPE__CELL_VOLUME (4_int64) |
#define OPTION__GOTYPE__ION_POSITIONS (1_int64) |
#define OPTION__GAUGEFIELDDYNAMICS__NONE (0_int64) |
#define OPTION__GAUGEFIELDDYNAMICS__POLARIZATION (1_int64) |
#define OPTION__GROUNDSTATEALGORITHM__SCF (1_int64) |
#define OPTION__GROUNDSTATEALGORITHM__STATIC (0_int64) |
#define OPTION__GUESSMAGNETDENSITY__FERROMAGNETIC (2_int64) |
#define OPTION__GUESSMAGNETDENSITY__PARAMAGNETIC (1_int64) |
#define OPTION__GUESSMAGNETDENSITY__RANDOM (3_int64) |
#define OPTION__GUESSMAGNETDENSITY__USER_DEFINED (77_int64) |
#define OPTION__HFSINGULARITY__FCC (2_int64) |
#define OPTION__HFSINGULARITY__GENERAL (1_int64) |
#define OPTION__HFSINGULARITY__NONE (0_int64) |
#define OPTION__HFSINGULARITY__SPHERICAL_BZ (3_int64) |
#define OPTION__HAMILTONIANVARIATION__V_EXT_ONLY (0_int64) |
#define OPTION__HAMILTONIANVARIATION__FXC (2_int64) |
#define OPTION__HAMILTONIANVARIATION__HARTREE (1_int64) |
#define OPTION__INSTRUMENTFUNCTIONS__FENV (2_int64) |
#define OPTION__INSTRUMENTFUNCTIONS__VERROU (1_int64) |
#define OPTION__INTERACTION1D__INTERACTION_EXP_SCREENED (0_int64) |
#define OPTION__INTERACTION1D__INTERACTION_SOFT_COULOMB (1_int64) |
#define OPTION__INTERACTIONTIMING__TIMING_EXACT (1_int64) |
#define OPTION__INTERACTIONTIMING__TIMING_RETARDED (2_int64) |
#define OPTION__INTERACTIONS__ALL_EXCEPT (-4_int64) |
#define OPTION__INTERACTIONS__ALL_PARTNERS (-2_int64) |
#define OPTION__INTERACTIONS__COULOMB_FORCE (3_int64) |
#define OPTION__INTERACTIONS__CURRENT_TO_MXLL_FIELD (5_int64) |
#define OPTION__INTERACTIONS__GRAVITY (1_int64) |
#define OPTION__INTERACTIONS__LENNARD_JONES (9_int64) |
#define OPTION__INTERACTIONS__LINEAR_MEDIUM_TO_EM_FIELD (4_int64) |
#define OPTION__INTERACTIONS__LORENTZ_FORCE (2_int64) |
#define OPTION__INTERACTIONS__MAXWELL_B_FIELD (7_int64) |
#define OPTION__INTERACTIONS__MAXWELL_E_FIELD (6_int64) |
#define OPTION__INTERACTIONS__MAXWELL_VECTOR_POTENTIAL (8_int64) |
#define OPTION__INTERACTIONS__NO_PARTNERS (-1_int64) |
#define OPTION__INTERACTIONS__ONLY_PARTNERS (-3_int64) |
#define OPTION__INVERTKSMETHOD__ITER_GODBY (4_int64) |
#define OPTION__INVERTKSMETHOD__ITER_STELLA (3_int64) |
#define OPTION__INVERTKSMETHOD__ITERATIVE (2_int64) |
#define OPTION__INVERTKSMETHOD__TWO_PARTICLE (1_int64) |
#define OPTION__KSINVERSIONASYMPTOTICS__XC_ASYMPTOTICS_NONE (1_int64) |
#define OPTION__KSINVERSIONASYMPTOTICS__XC_ASYMPTOTICS_SC (2_int64) |
#define OPTION__KSINVERSIONLEVEL__KS_INVERSION_ADIABATIC (2_int64) |
#define OPTION__KSINVERSIONLEVEL__KS_INVERSION_NONE (1_int64) |
#define OPTION__KDOTPOCCUPIEDSOLUTIONMETHOD__STERNHEIMER_EQN (0_int64) |
#define OPTION__KDOTPOCCUPIEDSOLUTIONMETHOD__SUM_OVER_STATES (1_int64) |
#define OPTION__KDOTPVELMETHOD__GRAD_VEL (0_int64) |
#define OPTION__KDOTPVELMETHOD__HCOM_VEL (1_int64) |
#define OPTION__LCAOSTART__LCAO_FULL (3_int64) |
#define OPTION__LCAOSTART__LCAO_NONE (0_int64) |
#define OPTION__LCAOSTART__LCAO_STATES (2_int64) |
#define OPTION__LCAOSTART__LCAO_STATES_BATCH (4_int64) |
#define OPTION__LDOUTPUT__DENSITY (2_int64) |
#define OPTION__LDOUTPUT__ENERGY (8_int64) |
#define OPTION__LDOUTPUT__LOCAL_V (4_int64) |
#define OPTION__LDOUTPUT__MULTIPOLES (1_int64) |
#define OPTION__LRTOLSCHEME__TOL_ADAPTIVE (1_int64) |
#define OPTION__LRTOLSCHEME__TOL_EXP (3_int64) |
#define OPTION__LRTOLSCHEME__TOL_FIXED (0_int64) |
#define OPTION__LRTOLSCHEME__TOL_LINEAR (2_int64) |
#define OPTION__LINEARMEDIUMBOXSHAPE__MEDIUM_BOX_FILE (2_int64) |
#define OPTION__LINEARMEDIUMBOXSHAPE__MEDIUM_PARALLELEPIPED (1_int64) |
#define OPTION__LINEARMEDIUMEDGEPROFILE__EDGED (1_int64) |
#define OPTION__LINEARMEDIUMEDGEPROFILE__SMOOTH (2_int64) |
#define OPTION__LINEARMEDIUMOUTPUT__PERMEABILITY (3_int64) |
#define OPTION__LINEARMEDIUMOUTPUT__PERMITTIVITY (2_int64) |
#define OPTION__LINEARMEDIUMOUTPUT__POINTS (1_int64) |
#define OPTION__LINEARMEDIUMOUTPUT__SPEED_OF_LIGHT (3_int64) |
#define OPTION__LINEARSOLVER__BICGSTAB (4_int64) |
#define OPTION__LINEARSOLVER__CG (5_int64) |
#define OPTION__LINEARSOLVER__IDRS (11_int64) |
#define OPTION__LINEARSOLVER__MULTIGRID (7_int64) |
#define OPTION__LINEARSOLVER__QMR_DOTP (83_int64) |
#define OPTION__LINEARSOLVER__QMR_GENERAL (84_int64) |
#define OPTION__LINEARSOLVER__QMR_SYMMETRIC (81_int64) |
#define OPTION__LINEARSOLVER__QMR_SYMMETRIZED (82_int64) |
#define OPTION__LINEARSOLVER__SOS (9_int64) |
#define OPTION__MAGNETICCONSTRAIN__CONSTRAIN_DIR (1_int64) |
#define OPTION__MAGNETICCONSTRAIN__CONSTRAIN_FULL (2_int64) |
#define OPTION__MAGNETICCONSTRAIN__CONSTRAIN_NONE (0_int64) |
#define OPTION__MAGNETICGAUGECORRECTION__GIPAW (1_int64) |
#define OPTION__MAGNETICGAUGECORRECTION__ICL (2_int64) |
#define OPTION__MAGNETICGAUGECORRECTION__NONE (0_int64) |
#define OPTION__MAXWELLABSORBINGBOUNDARIES__CPML (2_int64) |
#define OPTION__MAXWELLABSORBINGBOUNDARIES__MASK (1_int64) |
#define OPTION__MAXWELLABSORBINGBOUNDARIES__MASK_ZERO (7_int64) |
#define OPTION__MAXWELLABSORBINGBOUNDARIES__NOT_ABSORBING (0_int64) |
#define OPTION__MAXWELLBOUNDARYCONDITIONS__CONSTANT (1_int64) |
#define OPTION__MAXWELLBOUNDARYCONDITIONS__MEDIUM (6_int64) |
#define OPTION__MAXWELLBOUNDARYCONDITIONS__MIRROR_PEC (2_int64) |
#define OPTION__MAXWELLBOUNDARYCONDITIONS__MIRROR_PMC (3_int64) |
#define OPTION__MAXWELLBOUNDARYCONDITIONS__PERIODIC (5_int64) |
#define OPTION__MAXWELLBOUNDARYCONDITIONS__PLANE_WAVES (4_int64) |
#define OPTION__MAXWELLBOUNDARYCONDITIONS__ZERO (0_int64) |
#define OPTION__MAXWELLCOUPLINGMODE__FULL_MINIMAL_COUPLING (4_int64) |
#define OPTION__MAXWELLCOUPLINGMODE__LENGTH_GAUGE_DIPOLE (1_int64) |
#define OPTION__MAXWELLCOUPLINGMODE__MULTIPOLAR_EXPANSION (2_int64) |
#define OPTION__MAXWELLCOUPLINGMODE__NONE (0_int64) |
#define OPTION__MAXWELLCOUPLINGMODE__VELOCITY_GAUGE_DIPOLE (3_int64) |
#define OPTION__MAXWELLDIPOLEFIELD__AVERAGE (0_int64) |
#define OPTION__MAXWELLDIPOLEFIELD__CENTER_OF_MASS (1_int64) |
#define OPTION__MAXWELLFUNCTIONS__MXF_CONST_PHASE (10004_int64) |
#define OPTION__MAXWELLFUNCTIONS__MXF_CONST_WAVE (10002_int64) |
#define OPTION__MAXWELLFUNCTIONS__MXF_COSINOIDAL_WAVE (10006_int64) |
#define OPTION__MAXWELLFUNCTIONS__MXF_FROM_EXPR (10011_int64) |
#define OPTION__MAXWELLFUNCTIONS__MXF_GAUSSIAN_WAVE (10005_int64) |
#define OPTION__MAXWELLFUNCTIONS__MXF_LOGISTIC_WAVE (10007_int64) |
#define OPTION__MAXWELLFUNCTIONS__MXF_TRAPEZOIDAL_WAVE (10008_int64) |
#define OPTION__MAXWELLHAMILTONIANOPERATOR__FARADAY_AMPERE (1_int64) |
#define OPTION__MAXWELLHAMILTONIANOPERATOR__FARADAY_AMPERE_MEDIUM (2_int64) |
#define OPTION__MAXWELLHAMILTONIANOPERATOR__SIMPLE (3_int64) |
#define OPTION__MAXWELLINCIDENTWAVES__BESSEL_FUNCTION (2_int64) |
#define OPTION__MAXWELLINCIDENTWAVES__PLANE_WAVE_MX_FUNCTION (1_int64) |
#define OPTION__MAXWELLINCIDENTWAVES__PLANE_WAVE_PARSER (0_int64) |
#define OPTION__MAXWELLOUTPUT__CHARGE_DENSITY (12_int64) |
#define OPTION__MAXWELLOUTPUT__DIV_ELECTRIC_FIELD (7_int64) |
#define OPTION__MAXWELLOUTPUT__DIV_MAGNETIC_FIELD (8_int64) |
#define OPTION__MAXWELLOUTPUT__ELECTRIC_FIELD (1_int64) |
#define OPTION__MAXWELLOUTPUT__EXTERNAL_CURRENT (11_int64) |
#define OPTION__MAXWELLOUTPUT__LONG_ELECTRIC_FIELD (5_int64) |
#define OPTION__MAXWELLOUTPUT__LONG_MAGNETIC_FIELD (6_int64) |
#define OPTION__MAXWELLOUTPUT__MAGNETIC_FIELD (2_int64) |
#define OPTION__MAXWELLOUTPUT__MAGNETIC_FIELD_DIFF (15_int64) |
#define OPTION__MAXWELLOUTPUT__MAXWELL_ENERGY_DENSITY (10_int64) |
#define OPTION__MAXWELLOUTPUT__ORBITAL_ANGULAR_MOMENTUM (13_int64) |
#define OPTION__MAXWELLOUTPUT__POYNTING_VECTOR (9_int64) |
#define OPTION__MAXWELLOUTPUT__TOTAL_CURRENT_MXLL (16_int64) |
#define OPTION__MAXWELLOUTPUT__TRANS_ELECTRIC_FIELD (3_int64) |
#define OPTION__MAXWELLOUTPUT__TRANS_MAGNETIC_FIELD (4_int64) |
#define OPTION__MAXWELLOUTPUT__VECTOR_POTENTIAL_MAG (14_int64) |
#define OPTION__MAXWELLTDETRSAPPROX__CONST_STEPS (1_int64) |
#define OPTION__MAXWELLTDETRSAPPROX__NO (0_int64) |
#define OPTION__MAXWELLTDOUTPUT__B_FIELD_SURFACE_X (4194304_int64) |
#define OPTION__MAXWELLTDOUTPUT__B_FIELD_SURFACE_Y (8388608_int64) |
#define OPTION__MAXWELLTDOUTPUT__B_FIELD_SURFACE_Z (16777216_int64) |
#define OPTION__MAXWELLTDOUTPUT__E_FIELD_SURFACE_X (524288_int64) |
#define OPTION__MAXWELLTDOUTPUT__E_FIELD_SURFACE_Y (1048576_int64) |
#define OPTION__MAXWELLTDOUTPUT__E_FIELD_SURFACE_Z (2097152_int64) |
#define OPTION__MAXWELLTDOUTPUT__MAXWELL_ENERGY (262144_int64) |
#define OPTION__MAXWELLTDOUTPUT__MAXWELL_LONGITUDINAL_B_FIELD (512_int64) |
#define OPTION__MAXWELLTDOUTPUT__MAXWELL_LONGITUDINAL_E_FIELD (64_int64) |
#define OPTION__MAXWELLTDOUTPUT__MAXWELL_TOTAL_B_FIELD (8_int64) |
#define OPTION__MAXWELLTDOUTPUT__MAXWELL_TOTAL_E_FIELD (1_int64) |
#define OPTION__MAXWELLTDOUTPUT__MAXWELL_TRANSVERSE_B_FIELD (32768_int64) |
#define OPTION__MAXWELLTDOUTPUT__MAXWELL_TRANSVERSE_E_FIELD (4096_int64) |
#define OPTION__MEDIUMDISPERSIONTYPE__DRUDE_MEDIUM (0_int64) |
#define OPTION__MESHBLOCKDIRECTION__DECREASE_WITH_DIMENSION (2_int64) |
#define OPTION__MESHBLOCKDIRECTION__INCREASE_WITH_DIMENSION (1_int64) |
#define OPTION__MESHINDEXTYPE__IDX_CUBIC (1_int64) |
#define OPTION__MESHINDEXTYPE__IDX_HILBERT (2_int64) |
#define OPTION__MESHLOCALBLOCKDIRECTION__DECREASE_WITH_DIMENSION (2_int64) |
#define OPTION__MESHLOCALBLOCKDIRECTION__INCREASE_WITH_DIMENSION (1_int64) |
#define OPTION__MESHLOCALORDER__ORDER_BLOCKS (1_int64) |
#define OPTION__MESHLOCALORDER__ORDER_CUBE (3_int64) |
#define OPTION__MESHLOCALORDER__ORDER_GLOBAL (4_int64) |
#define OPTION__MESHORDER__ORDER_BLOCKS (1_int64) |
#define OPTION__MESHORDER__ORDER_CUBE (3_int64) |
#define OPTION__MESHORDER__ORDER_ORIGINAL (2_int64) |
#define OPTION__MESHPARTITIONPACKAGE__METIS (1_int64) |
#define OPTION__MESHPARTITIONPACKAGE__PARMETIS (2_int64) |
#define OPTION__MESHPARTITIONPACKAGE__PART_HILBERT (3_int64) |
#define OPTION__MESHPARTITIONSTENCIL__LAPLACIAN (2_int64) |
#define OPTION__MESHPARTITIONSTENCIL__STENCIL_STAR (1_int64) |
#define OPTION__MESHPARTITION__GRAPH (2_int64) |
#define OPTION__MESHPARTITION__RCB (1_int64) |
#define OPTION__MIXFIELD__DENSITY (2_int64) |
#define OPTION__MIXFIELD__NONE (0_int64) |
#define OPTION__MIXFIELD__POTENTIAL (1_int64) |
#define OPTION__MIXFIELD__STATES (3_int64) |
#define OPTION__MIXINGSCHEME__BROYDEN (2_int64) |
#define OPTION__MIXINGSCHEME__DIIS (9_int64) |
#define OPTION__MIXINGSCHEME__LINEAR (0_int64) |
#define OPTION__MULTIGRIDLEVELS__MAX_LEVELS (0_int64) |
#define OPTION__MULTIGRIDRELAXATIONMETHOD__GAUSS_SEIDEL (1_int64) |
#define OPTION__MULTIGRIDRELAXATIONMETHOD__WEIGHTED_JACOBI (2_int64) |
#define OPTION__MULTIGRIDRESTRICTIONMETHOD__FULLWEIGHT (2_int64) |
#define OPTION__MULTIGRIDRESTRICTIONMETHOD__INJECTION (1_int64) |
#define OPTION__MULTIPOLAREXPANSIONTERMS__ELECTRIC_DIPOLE (2_int64) |
#define OPTION__MULTIPOLAREXPANSIONTERMS__ELECTRIC_QUADRUPOLE (4_int64) |
#define OPTION__MULTIPOLAREXPANSIONTERMS__MAGNETIC_DIPOLE (8_int64) |
#define OPTION__NFFTPRECOMPUTE__NFFT_PRE_FULL_PSI (32_int64) |
#define OPTION__NFFTPRECOMPUTE__NFFT_PRE_LIN_PSI (4_int64) |
#define OPTION__NFFTPRECOMPUTE__NFFT_PRE_PSI (16_int64) |
#define OPTION__OCTCONTROLFUNCTIONREPRESENTATION__CONTROL_FOURIER_SERIES (5_int64) |
#define OPTION__OCTCONTROLFUNCTIONREPRESENTATION__CONTROL_FOURIER_SERIES_H (3_int64) |
#define OPTION__OCTCONTROLFUNCTIONREPRESENTATION__CONTROL_RT (7_int64) |
#define OPTION__OCTCONTROLFUNCTIONREPRESENTATION__CONTROL_ZERO_FOURIER_SERIES (6_int64) |
#define OPTION__OCTCONTROLFUNCTIONREPRESENTATION__CONTROL_ZERO_FOURIER_SERIES_H (4_int64) |
#define OPTION__OCTCONTROLFUNCTIONTYPE__CONTROLFUNCTION_MODE_EPSILON (1_int64) |
#define OPTION__OCTCONTROLFUNCTIONTYPE__CONTROLFUNCTION_MODE_F (2_int64) |
#define OPTION__OCTCURRENTFUNCTIONAL__OCT_CURR_SQUARE (1_int64) |
#define OPTION__OCTCURRENTFUNCTIONAL__OCT_CURR_SQUARE_TD (3_int64) |
#define OPTION__OCTCURRENTFUNCTIONAL__OCT_MAX_CURR_RING (2_int64) |
#define OPTION__OCTCURRENTFUNCTIONAL__OCT_NO_CURR (0_int64) |
#define OPTION__OCTFILTER__FREQUENCY_FILTER (1_int64) |
#define OPTION__OCTINITIALSTATE__OCT_IS_EXCITED (2_int64) |
#define OPTION__OCTINITIALSTATE__OCT_IS_GROUNDSTATE (1_int64) |
#define OPTION__OCTINITIALSTATE__OCT_IS_GSTRANSFORMATION (3_int64) |
#define OPTION__OCTINITIALSTATE__OCT_IS_USERDEFINED (4_int64) |
#define OPTION__OCTSCHEME__OCT_BFGS (8_int64) |
#define OPTION__OCTSCHEME__OCT_CG (7_int64) |
#define OPTION__OCTSCHEME__OCT_DIRECT (9_int64) |
#define OPTION__OCTSCHEME__OCT_KROTOV (5_int64) |
#define OPTION__OCTSCHEME__OCT_MT03 (4_int64) |
#define OPTION__OCTSCHEME__OCT_NLOPT_BOBYQA (11_int64) |
#define OPTION__OCTSCHEME__OCT_NLOPT_LBFGS (12_int64) |
#define OPTION__OCTSCHEME__OCT_STRAIGHT_ITERATION (6_int64) |
#define OPTION__OCTSCHEME__OCT_WG05 (3_int64) |
#define OPTION__OCTSCHEME__OCT_ZBR98 (1_int64) |
#define OPTION__OCTSCHEME__OCT_ZR98 (2_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_CLASSICAL (13_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_EXCITED (2_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_EXCLUDE_STATE (8_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_GROUNDSTATE (1_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_GSTRANSFORMATION (3_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_HHG (9_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_HHGNEW (12_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_JDENSITY (5_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_LOCAL (6_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_SPIN (14_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_TD_LOCAL (7_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_USERDEFINED (4_int64) |
#define OPTION__OCTTARGETOPERATOR__OCT_TG_VELOCITY (10_int64) |
#define OPTION__OEPLEVEL__OEP_FULL (5_int64) |
#define OPTION__OEPLEVEL__OEP_KLI (3_int64) |
#define OPTION__OEPLEVEL__OEP_NONE (1_int64) |
#define OPTION__OEPMIXINGSCHEME__OEP_MIXING_SCHEME_BB (2_int64) |
#define OPTION__OEPMIXINGSCHEME__OEP_MIXING_SCHEME_CONST (1_int64) |
#define OPTION__OEPMIXINGSCHEME__OEP_MIXING_SCHEME_DENS (3_int64) |
#define OPTION__OEPMIXINGSCHEME__OEP_MIXING_SCHEME_BB (2_int64) |
#define OPTION__OEPMIXINGSCHEME__OEP_MIXING_SCHEME_CONST (1_int64) |
#define OPTION__OEPMIXINGSCHEME__OEP_MIXING_SCHEME_DENS (3_int64) |
#define OPTION__OPERATEACCEL__INVMAP (1_int64) |
#define OPTION__OPERATEACCEL__MAP (2_int64) |
#define OPTION__OPERATECOMPLEX__FORTRAN (0_int64) |
#define OPTION__OPERATECOMPLEX__OPTIMIZED (1_int64) |
#define OPTION__OPERATEDOUBLE__FORTRAN (0_int64) |
#define OPTION__OPERATEDOUBLE__OPTIMIZED (1_int64) |
#define OPTION__OUTPUTFORMAT__ASCII (16777216_int64) |
#define OPTION__OUTPUTFORMAT__AXIS_X (1_int64) |
#define OPTION__OUTPUTFORMAT__AXIS_Y (2_int64) |
#define OPTION__OUTPUTFORMAT__AXIS_Z (4_int64) |
#define OPTION__OUTPUTFORMAT__BILD (524288_int64) |
#define OPTION__OUTPUTFORMAT__BINARY (8192_int64) |
#define OPTION__OUTPUTFORMAT__BOUNDARY_POINTS (4096_int64) |
#define OPTION__OUTPUTFORMAT__CUBE (65536_int64) |
#define OPTION__OUTPUTFORMAT__DX (64_int64) |
#define OPTION__OUTPUTFORMAT__ETSF (16384_int64) |
#define OPTION__OUTPUTFORMAT__INTEGRATE_XY (2097152_int64) |
#define OPTION__OUTPUTFORMAT__INTEGRATE_XZ (4194304_int64) |
#define OPTION__OUTPUTFORMAT__INTEGRATE_YZ (8388608_int64) |
#define OPTION__OUTPUTFORMAT__MATLAB (1024_int64) |
#define OPTION__OUTPUTFORMAT__MESH_INDEX (256_int64) |
#define OPTION__OUTPUTFORMAT__MESHGRID (2048_int64) |
#define OPTION__OUTPUTFORMAT__NETCDF (128_int64) |
#define OPTION__OUTPUTFORMAT__PLANE_X (8_int64) |
#define OPTION__OUTPUTFORMAT__PLANE_Y (16_int64) |
#define OPTION__OUTPUTFORMAT__PLANE_Z (32_int64) |
#define OPTION__OUTPUTFORMAT__VTK (1048576_int64) |
#define OPTION__OUTPUTFORMAT__XCRYSDEN (512_int64) |
#define OPTION__OUTPUTFORMAT__XYZ (32768_int64) |
#define OPTION__OUTPUTMATRIXELEMENTS__ANG_MOMENTUM (2_int64) |
#define OPTION__OUTPUTMATRIXELEMENTS__DIPOLE (7_int64) |
#define OPTION__OUTPUTMATRIXELEMENTS__KS_MULTIPOLES (6_int64) |
#define OPTION__OUTPUTMATRIXELEMENTS__MOMENTUM (1_int64) |
#define OPTION__OUTPUTMATRIXELEMENTS__ONE_BODY (3_int64) |
#define OPTION__OUTPUTMATRIXELEMENTS__TWO_BODY (4_int64) |
#define OPTION__OUTPUTMATRIXELEMENTS__TWO_BODY_EXC_K (5_int64) |
#define OPTION__OUTPUT__BADER (9_int64) |
#define OPTION__OUTPUT__BERKELEYGW (23_int64) |
#define OPTION__OUTPUT__ELF (7_int64) |
#define OPTION__OUTPUT__ELF_BASINS (8_int64) |
#define OPTION__OUTPUT__J_FLOW (32_int64) |
#define OPTION__OUTPUT__PES (22_int64) |
#define OPTION__OUTPUT__PES_DENSITY (21_int64) |
#define OPTION__OUTPUT__PES_WFS (20_int64) |
#define OPTION__OUTPUT__CURRENT (6_int64) |
#define OPTION__OUTPUT__CURRENT_DIA (43_int64) |
#define OPTION__OUTPUT__CURRENT_KPT (33_int64) |
#define OPTION__OUTPUT__DELTA_PERTURBATION (24_int64) |
#define OPTION__OUTPUT__DENSITY (2_int64) |
#define OPTION__OUTPUT__DENSITY_KPT (34_int64) |
#define OPTION__OUTPUT__DOS (15_int64) |
#define OPTION__OUTPUT__EFFECTIVEU (36_int64) |
#define OPTION__OUTPUT__EIGENVAL_KPT (41_int64) |
#define OPTION__OUTPUT__EL_PRESSURE (10_int64) |
#define OPTION__OUTPUT__ENERGY_DENSITY (29_int64) |
#define OPTION__OUTPUT__EXTERNAL_TD_POTENTIAL (25_int64) |
#define OPTION__OUTPUT__FORCES (17_int64) |
#define OPTION__OUTPUT__GEOMETRY (5_int64) |
#define OPTION__OUTPUT__HEAT_CURRENT (30_int64) |
#define OPTION__OUTPUT__JDOS (44_int64) |
#define OPTION__OUTPUT__KANAMORIU (39_int64) |
#define OPTION__OUTPUT__KINETIC_ENERGY_DENSITY (14_int64) |
#define OPTION__OUTPUT__LDOS (45_int64) |
#define OPTION__OUTPUT__LOCAL_ORBITALS (38_int64) |
#define OPTION__OUTPUT__MAGNETIZATION (37_int64) |
#define OPTION__OUTPUT__MATRIX_ELEMENTS (11_int64) |
#define OPTION__OUTPUT__MESH_R (13_int64) |
#define OPTION__OUTPUT__MMB_DEN (27_int64) |
#define OPTION__OUTPUT__MMB_WFS (26_int64) |
#define OPTION__OUTPUT__OCC_MATRICES (35_int64) |
#define OPTION__OUTPUT__PHOTON_CORRELATOR (31_int64) |
#define OPTION__OUTPUT__POL_DENSITY (12_int64) |
#define OPTION__OUTPUT__POTENTIAL (1_int64) |
#define OPTION__OUTPUT__POTENTIAL_GRADIENT (28_int64) |
#define OPTION__OUTPUT__STRESS (42_int64) |
#define OPTION__OUTPUT__TPA (16_int64) |
#define OPTION__OUTPUT__WFS (3_int64) |
#define OPTION__OUTPUT__WFS_FOURIER (18_int64) |
#define OPTION__OUTPUT__WFS_SQMOD (4_int64) |
#define OPTION__OUTPUT__XC_DENSITY (19_int64) |
#define OPTION__OUTPUT__XC_TORQUE (40_int64) |
#define OPTION__PCMCALCMETHOD__PCM_DIRECT (1_int64) |
#define OPTION__PCMCALCMETHOD__PCM_POISSON (2_int64) |
#define OPTION__PCMEPSILONMODEL__PCM_DEBYE (1_int64) |
#define OPTION__PCMEPSILONMODEL__PCM_DRUDE (2_int64) |
#define OPTION__PCMTDLEVEL__EOM (2_int64) |
#define OPTION__PCMTDLEVEL__EQ (0_int64) |
#define OPTION__PCMTDLEVEL__NEQ (1_int64) |
#define OPTION__PCMVDWRADII__PCM_VDW_OPTIMIZED (1_int64) |
#define OPTION__PCMVDWRADII__PCM_VDW_SPECIES (2_int64) |
#define OPTION__PESMASKMODE__FULLMASK_MODE (2_int64) |
#define OPTION__PESMASKMODE__MASK_MODE (1_int64) |
#define OPTION__PESMASKMODE__PASSIVE_MODE (3_int64) |
#define OPTION__PESMASKPLANEWAVEPROJECTION__FFT_MAP (3_int64) |
#define OPTION__PESMASKPLANEWAVEPROJECTION__FFT_OUT (2_int64) |
#define OPTION__PESMASKPLANEWAVEPROJECTION__NFFT_MAP (5_int64) |
#define OPTION__PESMASKPLANEWAVEPROJECTION__PFFT_MAP (6_int64) |
#define OPTION__PESMASKPLANEWAVEPROJECTION__PNFFT_MAP (7_int64) |
#define OPTION__PESMASKSHAPE__M_ERF (3_int64) |
#define OPTION__PESMASKSHAPE__M_SIN2 (1_int64) |
#define OPTION__PESMASKSHAPE__M_STEP (2_int64) |
#define OPTION__PES_FLUX_MOMENUTUM_GRID__CARTESIAN (2_int64) |
#define OPTION__PES_FLUX_MOMENUTUM_GRID__POLAR (1_int64) |
#define OPTION__PES_FLUX_PARALLELIZATION__PF_MOMENTUM (8_int64) |
#define OPTION__PES_FLUX_PARALLELIZATION__PF_NONE (2_int64) |
#define OPTION__PES_FLUX_PARALLELIZATION__PF_SURFACE (16_int64) |
#define OPTION__PES_FLUX_PARALLELIZATION__PF_TIME (4_int64) |
#define OPTION__PES_FLUX_SHAPE__CUB (1_int64) |
#define OPTION__PES_FLUX_SHAPE__PLN (3_int64) |
#define OPTION__PES_FLUX_SHAPE__SPH (2_int64) |
#define OPTION__PES_SPM_RECIPE__PHASE (2_int64) |
#define OPTION__PES_SPM_RECIPE__RAW (1_int64) |
#define OPTION__PARDOMAINS__AUTO (-1_int64) |
#define OPTION__PARDOMAINS__NO (0_int64) |
#define OPTION__PARKPOINTS__AUTO (-1_int64) |
#define OPTION__PARKPOINTS__NO (0_int64) |
#define OPTION__PAROTHER__AUTO (-1_int64) |
#define OPTION__PAROTHER__NO (0_int64) |
#define OPTION__PARSTATES__AUTO (-1_int64) |
#define OPTION__PARSTATES__NO (0_int64) |
#define OPTION__PARALLELIZATIONOFDERIVATIVES__BLOCKING (1_int64) |
#define OPTION__PARALLELIZATIONOFDERIVATIVES__NON_BLOCKING (2_int64) |
#define OPTION__PAULIHAMILTONIANTERMS__NON_UNIFORM_VECTOR_POTENTIAL (2_int64) |
#define OPTION__PAULIHAMILTONIANTERMS__ZEEMAN_TERM (4_int64) |
#define OPTION__PHOTOELECTRONSPECTRUM__NONE (0_int64) |
#define OPTION__PHOTOELECTRONSPECTRUM__PES_FLUX (8_int64) |
#define OPTION__PHOTOELECTRONSPECTRUM__PES_MASK (4_int64) |
#define OPTION__PHOTOELECTRONSPECTRUM__PES_SPM (2_int64) |
#define OPTION__PHOTOELECTRONSPECTRUMOUTPUT__ARPES (7_int64) |
#define OPTION__PHOTOELECTRONSPECTRUMOUTPUT__ARPES_CUT (8_int64) |
#define OPTION__PHOTOELECTRONSPECTRUMOUTPUT__ENERGY_ANGLE (2_int64) |
#define OPTION__PHOTOELECTRONSPECTRUMOUTPUT__ENERGY_TH_PH (5_int64) |
#define OPTION__PHOTOELECTRONSPECTRUMOUTPUT__ENERGY_TOT (1_int64) |
#define OPTION__PHOTOELECTRONSPECTRUMOUTPUT__ENERGY_XY (4_int64) |
#define OPTION__PHOTOELECTRONSPECTRUMOUTPUT__VELOCITY_MAP (6_int64) |
#define OPTION__PHOTOELECTRONSPECTRUMOUTPUT__VELOCITY_MAP_CUT (3_int64) |
#define OPTION__PHOTONXCENERGYMETHOD__LDA (3_int64) |
#define OPTION__PHOTONXCENERGYMETHOD__EXPECTATION_VALUE (2_int64) |
#define OPTION__PHOTONXCENERGYMETHOD__VIRIAL (1_int64) |
#define OPTION__POISSONFFTKERNEL__CYLINDRICAL (1_int64) |
#define OPTION__POISSONFFTKERNEL__FFT_NOCUT (3_int64) |
#define OPTION__POISSONFFTKERNEL__MULTIPOLE_CORRECTION (4_int64) |
#define OPTION__POISSONFFTKERNEL__PLANAR (2_int64) |
#define OPTION__POISSONFFTKERNEL__SPHERICAL (0_int64) |
#define OPTION__POISSONMULTIGRIDCYCLE__FMG (3_int64) |
#define OPTION__POISSONMULTIGRIDCYCLE__V_SHAPE (1_int64) |
#define OPTION__POISSONMULTIGRIDCYCLE__W_SHAPE (2_int64) |
#define OPTION__POISSONSOLVERBOUNDARIES__EXACT (3_int64) |
#define OPTION__POISSONSOLVERBOUNDARIES__MULTIPOLE (1_int64) |
#define OPTION__POISSONSOLVER__NOPOISSON (-99_int64) |
#define OPTION__POISSONSOLVER__CG (5_int64) |
#define OPTION__POISSONSOLVER__CG_CORRECTED (6_int64) |
#define OPTION__POISSONSOLVER__DIRECT_SUM (-1_int64) |
#define OPTION__POISSONSOLVER__FFT (0_int64) |
#define OPTION__POISSONSOLVER__ISF (8_int64) |
#define OPTION__POISSONSOLVER__MULTIGRID (7_int64) |
#define OPTION__POISSONSOLVER__PSOLVER (10_int64) |
#define OPTION__PRECONDITIONER__NO (0_int64) |
#define OPTION__PRECONDITIONER__PRE_FILTER (1_int64) |
#define OPTION__PRECONDITIONER__PRE_JACOBI (2_int64) |
#define OPTION__PRECONDITIONER__PRE_MULTIGRID (7_int64) |
#define OPTION__PRECONDITIONER__PRE_POISSON (3_int64) |
#define OPTION__PROFILINGMODE__LIKWID (8_int64) |
#define OPTION__PROFILINGMODE__NO (0_int64) |
#define OPTION__PROFILINGMODE__PROF_IO (16_int64) |
#define OPTION__PROFILINGMODE__PROF_MEMORY (2_int64) |
#define OPTION__PROFILINGMODE__PROF_MEMORY_FULL (4_int64) |
#define OPTION__PROFILINGMODE__PROF_TIME (1_int64) |
#define OPTION__PROPAGATIONSPECTRUMDAMPMODE__EXPONENTIAL (1_int64) |
#define OPTION__PROPAGATIONSPECTRUMDAMPMODE__GAUSSIAN (3_int64) |
#define OPTION__PROPAGATIONSPECTRUMDAMPMODE__NONE (0_int64) |
#define OPTION__PROPAGATIONSPECTRUMDAMPMODE__POLYNOMIAL (2_int64) |
#define OPTION__PROPAGATIONSPECTRUMTRANSFORM__COSINE (3_int64) |
#define OPTION__PROPAGATIONSPECTRUMTRANSFORM__LAPLACE (1_int64) |
#define OPTION__PROPAGATIONSPECTRUMTRANSFORM__SINE (2_int64) |
#define OPTION__PROPAGATIONSPECTRUMTYPE__ABSORPTIONSPECTRUM (1_int64) |
#define OPTION__PROPAGATIONSPECTRUMTYPE__DIPOLEPOWER (3_int64) |
#define OPTION__PROPAGATIONSPECTRUMTYPE__ENERGYLOSSSPECTRUM (2_int64) |
#define OPTION__PROPAGATIONSPECTRUMTYPE__ROTATORYSTRENGTH (4_int64) |
#define OPTION__PSEUDOPOTENTIALSET__HGH_LDA (3_int64) |
#define OPTION__PSEUDOPOTENTIALSET__HGH_LDA_SC (31_int64) |
#define OPTION__PSEUDOPOTENTIALSET__HSCV_LDA (4_int64) |
#define OPTION__PSEUDOPOTENTIALSET__HSCV_PBE (5_int64) |
#define OPTION__PSEUDOPOTENTIALSET__NONE (0_int64) |
#define OPTION__PSEUDOPOTENTIALSET__PSEUDODOJO_LDA (103_int64) |
#define OPTION__PSEUDOPOTENTIALSET__PSEUDODOJO_PBE (100_int64) |
#define OPTION__PSEUDOPOTENTIALSET__PSEUDODOJO_PBE_FR (106_int64) |
#define OPTION__PSEUDOPOTENTIALSET__PSEUDODOJO_PBESOL (105_int64) |
#define OPTION__PSEUDOPOTENTIALSET__SG15 (2_int64) |
#define OPTION__PSEUDOPOTENTIALSET__STANDARD (1_int64) |
#define OPTION__REGRIDDINGINTERPOLATIONLEVEL__REGRIDDING_LINEAR (1_int64) |
#define OPTION__REGRIDDINGINTERPOLATIONLEVEL__REGRIDDING_NEAREST_NEIGHBOR (0_int64) |
#define OPTION__REGRIDDINGRESCALE__SCALE_NONE (0_int64) |
#define OPTION__REGRIDDINGRESCALE__SCALE_NORM2 (1_int64) |
#define OPTION__REGULARIZATIONFUNCTION__COS2 (1_int64) |
#define OPTION__RELATIVISTICCORRECTION__FULLY_RELATIVISTIC_ZORA (3_int64) |
#define OPTION__RELATIVISTICCORRECTION__NON_RELATIVISTIC (0_int64) |
#define OPTION__RELATIVISTICCORRECTION__SCALAR_RELATIVISTIC_ZORA (2_int64) |
#define OPTION__RELATIVISTICCORRECTION__SPIN_ORBIT (1_int64) |
#define OPTION__RESPONSEMETHOD__FINITE_DIFFERENCES (2_int64) |
#define OPTION__RESPONSEMETHOD__STERNHEIMER (1_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_ALL (0_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_CASIDA (9_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_EM_RESP (4_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_EM_RESP_FD (5_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_GS (1_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_KDOTP (6_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_MIX (8_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_OCT (10_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_PARTITION (11_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_PROJ (12_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_RHO (2_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_SKIP (16_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_STATES (1_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_TD (3_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_UNOCC (2_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_VDW (8_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_VHXC (4_int64) |
#define OPTION__RESTARTOPTIONS__RESTART_VIB_MODES (7_int64) |
#define OPTION__ROOTSOLVER__ROOT_NEWTON (3_int64) |
#define OPTION__SICCORRECTION__SIC_ADSIC (4_int64) |
#define OPTION__SICCORRECTION__SIC_AMALDI (3_int64) |
#define OPTION__SICCORRECTION__SIC_NONE (1_int64) |
#define OPTION__SICCORRECTION__SIC_PZ (2_int64) |
#define OPTION__SPARSKITSOLVER__SK_BCG (3_int64) |
#define OPTION__SPARSKITSOLVER__SK_BCGSTAB (5_int64) |
#define OPTION__SPARSKITSOLVER__SK_CG (1_int64) |
#define OPTION__SPARSKITSOLVER__SK_CGNR (2_int64) |
#define OPTION__SPARSKITSOLVER__SK_DBCG (4_int64) |
#define OPTION__SPARSKITSOLVER__SK_DQGMRES (10_int64) |
#define OPTION__SPARSKITSOLVER__SK_FGMRES (9_int64) |
#define OPTION__SPARSKITSOLVER__SK_FOM (7_int64) |
#define OPTION__SPARSKITSOLVER__SK_GMRES (8_int64) |
#define OPTION__SPARSKITSOLVER__SK_TFQMR (6_int64) |
#define OPTION__SMEARINGFUNCTION__COLD_SMEARING (3_int64) |
#define OPTION__SMEARINGFUNCTION__FERMI_DIRAC (2_int64) |
#define OPTION__SMEARINGFUNCTION__METHFESSEL_PAXTON (4_int64) |
#define OPTION__SMEARINGFUNCTION__SEMICONDUCTING (1_int64) |
#define OPTION__SMEARINGFUNCTION__SPLINE_SMEARING (5_int64) |
#define OPTION__SPECIES__ANC_A (-10022_int64) |
#define OPTION__SPECIES__DB_FILE (-10011_int64) |
#define OPTION__SPECIES__DENSITY_FORMULA (-10013_int64) |
#define OPTION__SPECIES__FILE (-10010_int64) |
#define OPTION__SPECIES__GAUSSIAN_WIDTH (-10008_int64) |
#define OPTION__SPECIES__HUBBARD_ALPHA (-10021_int64) |
#define OPTION__SPECIES__HUBBARD_J (-10020_int64) |
#define OPTION__SPECIES__HUBBARD_L (-10018_int64) |
#define OPTION__SPECIES__HUBBARD_U (-10019_int64) |
#define OPTION__SPECIES__JELLIUM_RADIUS (-10007_int64) |
#define OPTION__SPECIES__LLOC (-10004_int64) |
#define OPTION__SPECIES__LMAX (-10003_int64) |
#define OPTION__SPECIES__MASS (-10005_int64) |
#define OPTION__SPECIES__POTENTIAL_FORMULA (-10012_int64) |
#define OPTION__SPECIES__SET (-10017_int64) |
#define OPTION__SPECIES__SOFTENING (-10009_int64) |
#define OPTION__SPECIES__SPECIES_CHARGE_DENSITY (-125_int64) |
#define OPTION__SPECIES__SPECIES_FROM_FILE (-126_int64) |
#define OPTION__SPECIES__SPECIES_FULL_ANC (-130_int64) |
#define OPTION__SPECIES__SPECIES_FULL_DELTA (-127_int64) |
#define OPTION__SPECIES__SPECIES_FULL_GAUSSIAN (-124_int64) |
#define OPTION__SPECIES__SPECIES_JELLIUM (-3_int64) |
#define OPTION__SPECIES__SPECIES_JELLIUM_CHARGE_DENSITY (-129_int64) |
#define OPTION__SPECIES__SPECIES_JELLIUM_SLAB (-4_int64) |
#define OPTION__SPECIES__SPECIES_POINT (-3_int64) |
#define OPTION__SPECIES__SPECIES_PSEUDO (-7_int64) |
#define OPTION__SPECIES__SPECIES_PSPIO (-110_int64) |
#define OPTION__SPECIES__SPECIES_SOFT_COULOMB (-128_int64) |
#define OPTION__SPECIES__SPECIES_USER_DEFINED (-123_int64) |
#define OPTION__SPECIES__THICKNESS (-10014_int64) |
#define OPTION__SPECIES__VALENCE (-10006_int64) |
#define OPTION__SPECIES__VDW_RADIUS (-10015_int64) |
#define OPTION__SPECIES__VOLUME (-10016_int64) |
#define OPTION__SPECTRUMMETHOD__COMPRESSED_SENSING (2_int64) |
#define OPTION__SPECTRUMMETHOD__FOURIER (1_int64) |
#define OPTION__SPINCOMPONENTS__NON_COLLINEAR (3_int64) |
#define OPTION__SPINCOMPONENTS__POLARIZED (2_int64) |
#define OPTION__SPINCOMPONENTS__SPIN_POLARIZED (2_int64) |
#define OPTION__SPINCOMPONENTS__SPINORS (3_int64) |
#define OPTION__SPINCOMPONENTS__UNPOLARIZED (1_int64) |
#define OPTION__STATESORTHOGONALIZATION__CGS (3_int64) |
#define OPTION__STATESORTHOGONALIZATION__CHOLESKY_PARALLEL (2_int64) |
#define OPTION__STATESORTHOGONALIZATION__CHOLESKY_SERIAL (1_int64) |
#define OPTION__STATESORTHOGONALIZATION__DRCGS (5_int64) |
#define OPTION__STATESORTHOGONALIZATION__MGS (4_int64) |
#define OPTION__STATESRANDOMIZATION__PAR_DEPENDENT (2_int64) |
#define OPTION__STATESRANDOMIZATION__PAR_INDEPENDENT (1_int64) |
#define OPTION__STATICEXTERNALPOTENTIALS__DENSITY_FORMULA (-10013_int64) |
#define OPTION__STATICEXTERNALPOTENTIALS__FILE (-10010_int64) |
#define OPTION__STATICEXTERNALPOTENTIALS__POTENTIAL_CHARGE_DENSITY (-203_int64) |
#define OPTION__STATICEXTERNALPOTENTIALS__POTENTIAL_FORMULA (-10012_int64) |
#define OPTION__STATICEXTERNALPOTENTIALS__POTENTIAL_FROM_FILE (-202_int64) |
#define OPTION__STATICEXTERNALPOTENTIALS__POTENTIAL_USER_DEFINED (-201_int64) |
#define OPTION__STATICMAGNETICFIELD2DGAUGE__LINEAR_XY (0_int64) |
#define OPTION__STATICMAGNETICFIELD2DGAUGE__LINEAR_Y (1_int64) |
#define OPTION__SUBSPACEDIAGONALIZATION__NONE (0_int64) |
#define OPTION__SUBSPACEDIAGONALIZATION__SCALAPACK (3_int64) |
#define OPTION__SUBSPACEDIAGONALIZATION__STANDARD (1_int64) |
#define OPTION__SYSTEMS__CHARGED_PARTICLE (4_int64) |
#define OPTION__SYSTEMS__CLASSICAL_PARTICLE (3_int64) |
#define OPTION__SYSTEMS__DFTBPLUS (5_int64) |
#define OPTION__SYSTEMS__DISPERSIVE_MEDIUM (8_int64) |
#define OPTION__SYSTEMS__ELECTRONIC (1_int64) |
#define OPTION__SYSTEMS__ENSEMBLE (11_int64) |
#define OPTION__SYSTEMS__IONS (10_int64) |
#define OPTION__SYSTEMS__LINEAR_MEDIUM (6_int64) |
#define OPTION__SYSTEMS__MATTER (7_int64) |
#define OPTION__SYSTEMS__MAXWELL (2_int64) |
#define OPTION__SYSTEMS__MULTISYSTEM (9_int64) |
#define OPTION__TDDELTASTRENGTHMODE__KICK_DENSITY (0_int64) |
#define OPTION__TDDELTASTRENGTHMODE__KICK_MAGNON (3_int64) |
#define OPTION__TDDELTASTRENGTHMODE__KICK_SPIN (1_int64) |
#define OPTION__TDDELTASTRENGTHMODE__KICK_SPIN_AND_DENSITY (2_int64) |
#define OPTION__TDDYNAMICS__BO (2_int64) |
#define OPTION__TDDYNAMICS__EHRENFEST (1_int64) |
#define OPTION__TDEXPONENTIALMETHOD__CHEBYSHEV (4_int64) |
#define OPTION__TDEXPONENTIALMETHOD__LANCZOS (2_int64) |
#define OPTION__TDEXPONENTIALMETHOD__TAYLOR (3_int64) |
#define OPTION__TDEXTERNALFIELDS__ELECTRIC_FIELD (1_int64) |
#define OPTION__TDEXTERNALFIELDS__MAGNETIC_FIELD (2_int64) |
#define OPTION__TDEXTERNALFIELDS__SCALAR_POTENTIAL (4_int64) |
#define OPTION__TDEXTERNALFIELDS__VECTOR_POTENTIAL (3_int64) |
#define OPTION__TDFREEZEORBITALS__SAE (-1_int64) |
#define OPTION__TDFUNCTIONS__TDF_COSINOIDAL (10004_int64) |
#define OPTION__TDFUNCTIONS__TDF_CW (10002_int64) |
#define OPTION__TDFUNCTIONS__TDF_FROM_EXPR (10008_int64) |
#define OPTION__TDFUNCTIONS__TDF_FROM_FILE (10006_int64) |
#define OPTION__TDFUNCTIONS__TDF_GAUSSIAN (10003_int64) |
#define OPTION__TDFUNCTIONS__TDF_TRAPEZOIDAL (10005_int64) |
#define OPTION__TDMOMENTUMTRANSFER__QBESSEL (4_int64) |
#define OPTION__TDMOMENTUMTRANSFER__QCOS (2_int64) |
#define OPTION__TDMOMENTUMTRANSFER__QEXP (1_int64) |
#define OPTION__TDMOMENTUMTRANSFER__QSIN (3_int64) |
#define OPTION__TDOUTPUTDFTU__EFFECTIVE_U (1_int64) |
#define OPTION__TDOUTPUT__ANGULAR (2_int64) |
#define OPTION__TDOUTPUT__CELL_PARAMETERS (30_int64) |
#define OPTION__TDOUTPUT__COORDINATES_SEP (22_int64) |
#define OPTION__TDOUTPUT__DIPOLE_ACCELERATION (6_int64) |
#define OPTION__TDOUTPUT__DIPOLE_VELOCITY (14_int64) |
#define OPTION__TDOUTPUT__EIGENVALUES (15_int64) |
#define OPTION__TDOUTPUT__ENERGY (8_int64) |
#define OPTION__TDOUTPUT__FORCES_SEP (24_int64) |
#define OPTION__TDOUTPUT__FTCHD (13_int64) |
#define OPTION__TDOUTPUT__GAUGE_FIELD (11_int64) |
#define OPTION__TDOUTPUT__GEOMETRY (5_int64) |
#define OPTION__TDOUTPUT__IONIZATION_CHANNELS (16_int64) |
#define OPTION__TDOUTPUT__LASER (7_int64) |
#define OPTION__TDOUTPUT__LOCAL_MAG_MOMENTS (10_int64) |
#define OPTION__TDOUTPUT__MAXWELL_FIELD (28_int64) |
#define OPTION__TDOUTPUT__MULTIPOLES (1_int64) |
#define OPTION__TDOUTPUT__N_EXCITED_EL (21_int64) |
#define OPTION__TDOUTPUT__NORM_KS_ORBITALS (29_int64) |
#define OPTION__TDOUTPUT__PARTIAL_CHARGES (18_int64) |
#define OPTION__TDOUTPUT__PHOTONS_Q (27_int64) |
#define OPTION__TDOUTPUT__POPULATIONS (4_int64) |
#define OPTION__TDOUTPUT__SPIN (3_int64) |
#define OPTION__TDOUTPUT__TD_FLOQUET (20_int64) |
#define OPTION__TDOUTPUT__TD_KPOINT_OCCUP (19_int64) |
#define OPTION__TDOUTPUT__TD_OCCUP (9_int64) |
#define OPTION__TDOUTPUT__TEMPERATURE (12_int64) |
#define OPTION__TDOUTPUT__TOTAL_CURRENT (17_int64) |
#define OPTION__TDOUTPUT__TOTAL_HEAT_CURRENT (25_int64) |
#define OPTION__TDOUTPUT__TOTAL_MAGNETIZATION (26_int64) |
#define OPTION__TDOUTPUT__VELOCITIES_SEP (23_int64) |
#define OPTION__TDPROPAGATOR__AETRS (3_int64) |
#define OPTION__TDPROPAGATOR__CAETRS (12_int64) |
#define OPTION__TDPROPAGATOR__CFMAGNUS4 (16_int64) |
#define OPTION__TDPROPAGATOR__CRANK_NICHOLSON (5_int64) |
#define OPTION__TDPROPAGATOR__CRANK_NICHOLSON_SPARSKIT (6_int64) |
#define OPTION__TDPROPAGATOR__CRANK_NICOLSON (5_int64) |
#define OPTION__TDPROPAGATOR__CRANK_NICOLSON_SPARSKIT (6_int64) |
#define OPTION__TDPROPAGATOR__ETRS (2_int64) |
#define OPTION__TDPROPAGATOR__EXP_MID (4_int64) |
#define OPTION__TDPROPAGATOR__EXPL_RUNGE_KUTTA4 (15_int64) |
#define OPTION__TDPROPAGATOR__MAGNUS (7_int64) |
#define OPTION__TDPROPAGATOR__QOCT_TDDFT_PROPAGATOR (10_int64) |
#define OPTION__TDPROPAGATOR__RUNGE_KUTTA2 (14_int64) |
#define OPTION__TDPROPAGATOR__RUNGE_KUTTA4 (13_int64) |
#define OPTION__TDSTEPSWITHSELFCONSISTENCY__ALL_STEPS (-1_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__BEEMAN (2_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__BEEMAN_SCF (3_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__EXP_MID_2STEP (4_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__EXP_MID_2STEP_SCF (5_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__PROP_AETRS (6_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__PROP_BOMD (10_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__PROP_EXP_GAUSS1 (11_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__PROP_EXP_GAUSS2 (12_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__PROP_EXPMID (8_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__PROP_LEAPFROG (9_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__PROP_RK4 (7_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__STATIC (0_int64) |
#define OPTION__TDSYSTEMPROPAGATOR__VERLET (1_int64) |
#define OPTION__TESTBATCHOPS__OPS_AX_FUNCTION_PY (128_int64) |
#define OPTION__TESTBATCHOPS__OPS_AXPY (2_int64) |
#define OPTION__TESTBATCHOPS__OPS_DOTP_MATRIX (16_int64) |
#define OPTION__TESTBATCHOPS__OPS_DOTP_SELF (32_int64) |
#define OPTION__TESTBATCHOPS__OPS_DOTP_VECTOR (64_int64) |
#define OPTION__TESTBATCHOPS__OPS_GET_POINTS (256_int64) |
#define OPTION__TESTBATCHOPS__OPS_NRM2 (8_int64) |
#define OPTION__TESTBATCHOPS__OPS_SCAL (4_int64) |
#define OPTION__TESTHAMILTONIANAPPLY__TERM_ALL (0_int64) |
#define OPTION__TESTHAMILTONIANAPPLY__TERM_KINETIC (1_int64) |
#define OPTION__TESTHAMILTONIANAPPLY__TERM_LOCAL_POTENTIAL (2_int64) |
#define OPTION__TESTHAMILTONIANAPPLY__TERM_NON_LOCAL_POTENTIAL (4_int64) |
#define OPTION__TESTMODE__BATCH_OPS (13_int64) |
#define OPTION__TESTMODE__BOUNDARIES (11_int64) |
#define OPTION__TESTMODE__CGAL (20_int64) |
#define OPTION__TESTMODE__CLOCK (18_int64) |
#define OPTION__TESTMODE__COMPOSITION_CHEBYSHEV (35_int64) |
#define OPTION__TESTMODE__CSV_INPUT (34_int64) |
#define OPTION__TESTMODE__CURRENT_DENSITY (30_int64) |
#define OPTION__TESTMODE__DENSE_EIGENSOLVER (21_int64) |
#define OPTION__TESTMODE__DENSITY_CALC (9_int64) |
#define OPTION__TESTMODE__DERIVATIVES (2_int64) |
#define OPTION__TESTMODE__DFT_U (7_int64) |
#define OPTION__TESTMODE__EXP_APPLY (10_int64) |
#define OPTION__TESTMODE__GRID_INTERPOLATION (22_int64) |
#define OPTION__TESTMODE__HAMILTONIAN_APPLY (8_int64) |
#define OPTION__TESTMODE__HARTREE (1_int64) |
#define OPTION__TESTMODE__HELMHOLTZ_DECOMPOSITION (28_int64) |
#define OPTION__TESTMODE__IIHASH (23_int64) |
#define OPTION__TESTMODE__INTERPOLATION (4_int64) |
#define OPTION__TESTMODE__ION_INTERACTION (5_int64) |
#define OPTION__TESTMODE__LINEAR_SOLVER (19_int64) |
#define OPTION__TESTMODE__MIXING_TESTS (31_int64) |
#define OPTION__TESTMODE__MPIWRAPPERS (26_int64) |
#define OPTION__TESTMODE__OPTIMIZERS (32_int64) |
#define OPTION__TESTMODE__ORTHOGONALIZATION (3_int64) |
#define OPTION__TESTMODE__PROJECTOR (6_int64) |
#define OPTION__TESTMODE__REGRIDDING (27_int64) |
#define OPTION__TESTMODE__SIHASH (24_int64) |
#define OPTION__TESTMODE__SPHASH (25_int64) |
#define OPTION__TESTMODE__SUBSPACE_DIAG (12_int64) |
#define OPTION__TESTMODE__VECPOT_ANALYTICAL (29_int64) |
#define OPTION__TESTMODE__WEIGHTED_KMEANS (33_int64) |
#define OPTION__TESTTYPE__ALL (3_int64) |
#define OPTION__TESTTYPE__COMPLEX (2_int64) |
#define OPTION__TESTTYPE__REAL (1_int64) |
#define OPTION__TESTVECTORPOTENTIALTYPE__BOUNDED (1_int64) |
#define OPTION__TESTVECTORPOTENTIALTYPE__UNBOUNDED (2_int64) |
#define OPTION__THEORYLEVEL__GENERALIZED_KOHN_SHAM (5_int64) |
#define OPTION__THEORYLEVEL__HARTREE (1_int64) |
#define OPTION__THEORYLEVEL__HARTREE_FOCK (3_int64) |
#define OPTION__THEORYLEVEL__INDEPENDENT_PARTICLES (2_int64) |
#define OPTION__THEORYLEVEL__KOHN_SHAM (4_int64) |
#define OPTION__THEORYLEVEL__RDMFT (7_int64) |
#define OPTION__THERMOSTAT__NONE (0_int64) |
#define OPTION__THERMOSTAT__NOSE_HOOVER (2_int64) |
#define OPTION__THERMOSTAT__VELOCITY_SCALING (1_int64) |
#define OPTION__TRANSVERSEFIELDCALCULATION__HELMHOLTZ (1_int64) |
#define OPTION__TRANSVERSEFIELDCALCULATION__TOTAL_MINUS_LONG (2_int64) |
#define OPTION__UNFOLDMODE__UNFOLD_RUN (4_int64) |
#define OPTION__UNFOLDMODE__UNFOLD_SETUP (2_int64) |
#define OPTION__UNITSOUTPUT__ATOMIC (0_int64) |
#define OPTION__UNITSOUTPUT__EV_ANGSTROM (1_int64) |
#define OPTION__UNITSXYZFILES__ANGSTROM_UNITS (1_int64) |
#define OPTION__UNITSXYZFILES__BOHR_UNITS (0_int64) |
#define OPTION__UNITS__ANGSTROM (1.8897261328856432_int64) |
#define OPTION__UNITS__AS (0.0413413737896_int64) |
#define OPTION__UNITS__ATTOSECOND (0.0413413737896_int64) |
#define OPTION__UNITS__C (137.035999139_int64) |
#define OPTION__UNITS__ELECTRONVOLT (0.03674932539796232_int64) |
#define OPTION__UNITS__EV (0.03674932539796232_int64) |
#define OPTION__UNITS__FEMTOSECOND (41.3413737896_int64) |
#define OPTION__UNITS__FS (41.3413737896_int64) |
#define OPTION__UNITS__GPA (0.339892967545026635270e-4_int64) |
#define OPTION__UNITS__INVCM (4.5563353e-06_int64) |
#define OPTION__UNITS__KCAL_MOL (0.0015936014_int64) |
#define OPTION__UNITS__KELVIN (3.1668105e-06_int64) |
#define OPTION__UNITS__KJOULE_MOL (0.00038087988_int64) |
#define OPTION__UNITS__NANOMETER (18.897261328856432_int64) |
#define OPTION__UNITS__NM (18.897261328856432_int64) |
#define OPTION__UNITS__PICOMETER (0.018897261328856432_int64) |
#define OPTION__UNITS__PICOSECOND (41341.3737896_int64) |
#define OPTION__UNITS__PM (0.018897261328856432_int64) |
#define OPTION__UNITS__PS (41341.3737896_int64) |
#define OPTION__UNITS__RY (0.5_int64) |
#define OPTION__UNITS__RYDBERG (0.5_int64) |
#define OPTION__USERDEFINEDINITIALMAXWELLSTATES__ELECTRIC_FIELD (1_int64) |
#define OPTION__USERDEFINEDINITIALMAXWELLSTATES__FILE (-10010_int64) |
#define OPTION__USERDEFINEDINITIALMAXWELLSTATES__FORMULA (1_int64) |
#define OPTION__USERDEFINEDINITIALMAXWELLSTATES__MAGNETIC_FIELD (2_int64) |
#define OPTION__USERDEFINEDINITIALMAXWELLSTATES__USE_INCIDENT_WAVES (2_int64) |
#define OPTION__USERDEFINEDMAXWELLEXTERNALCURRENT__CURRENT_PARSER (0_int64) |
#define OPTION__USERDEFINEDMAXWELLEXTERNALCURRENT__CURRENT_TD_FUNCTION (1_int64) |
#define OPTION__USERDEFINEDSTATES__FILE (-10010_int64) |
#define OPTION__USERDEFINEDSTATES__FORMULA (1_int64) |
#define OPTION__USERDEFINEDSTATES__NORMALIZE_NO (0_int64) |
#define OPTION__USERDEFINEDSTATES__NORMALIZE_YES (1_int64) |
#define OPTION__VDWCORRECTION__NONE (0_int64) |
#define OPTION__VDWCORRECTION__VDW_D2 (2_int64) |
#define OPTION__VDWCORRECTION__VDW_D3_BJ (4_int64) |
#define OPTION__VDWCORRECTION__VDW_D3_ZERO_DAMPING (3_int64) |
#define OPTION__VDWCORRECTION__VDW_D3M_BJ (6_int64) |
#define OPTION__VDWCORRECTION__VDW_D3M_ZERO_DAMPING (5_int64) |
#define OPTION__VDWCORRECTION__VDW_TS (1_int64) |
#define OPTION__VOLUME__VOL_SLAB (10002_int64) |
#define OPTION__VOLUME__VOL_SPHERE (10001_int64) |
#define OPTION__WANNIER90FILES__W90_AMN (8_int64) |
#define OPTION__WANNIER90FILES__W90_EIG (16_int64) |
#define OPTION__WANNIER90FILES__W90_MMN (2_int64) |
#define OPTION__WANNIER90FILES__W90_UNK (4_int64) |
#define OPTION__WANNIER90MODE__NONE (0_int64) |
#define OPTION__WANNIER90MODE__W90_OUTPUT (2_int64) |
#define OPTION__WANNIER90MODE__W90_SETUP (1_int64) |
#define OPTION__WANNIER90MODE__W90_WANNIER (3_int64) |
#define OPTION__XCDENSITYCORRECTION__LONG_RANGE_X (1_int64) |
#define OPTION__XCDENSITYCORRECTION__NONE (0_int64) |
#define OPTION__XCFUNCTIONAL__FBE_X (903_int64) |
#define OPTION__XCFUNCTIONAL__FBE_X_SL (906_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_ACGGA (39000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_ACGGAP (176000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_AM05 (135000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_APBE (186000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_BMK (280000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_CCDF (313000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_CHACHIYO (309000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_CS1 (565000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_FT97 (88000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_GAM (33000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_GAPC (555000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_GAPLOC (556000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_HCTH_A (97000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_HYB_TAU_HCTH (283000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_LM (137000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_LYP (131000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_LYPR (624000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_MGGAC (712000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_N12 (80000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_N12_SX (79000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_OP_B88 (87000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_OP_G96 (85000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_OP_PBE (86000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_OP_PW91 (262000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_OP_XALPHA (84000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_OPTC (200000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_P86 (132000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_P86_FT (217000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_P86VWN (252000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_P86VWN_FT (253000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PBE (130000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PBE_ERF_GWS (657000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PBE_GAUSSIAN (322000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PBE_JRGX (138000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PBE_MOL (272000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PBE_SOL (133000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PBE_VWN (216000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PBEFE (258000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PBEINT (62000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PBELOC (246000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_PW91 (134000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_Q2D (47000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_REGTPSS (83000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_REVTCA (99000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_RGE2 (143000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_SCAN_E0 (553000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_SG4 (534000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_SOGGA11 (152000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_SOGGA11_X (159000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_SPBE (89000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_TAU_HCTH (281000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_TCA (100000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_TM_LYP (559000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_TM_PBE (560000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_W94 (561000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_WI (148000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_WI0 (153000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_WL (147000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_XPBE (136000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_ZPBEINT (61000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_ZPBESOL (63000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_ZVPBEINT (557000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_ZVPBELOC (606000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_C_ZVPBESOL (558000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_2D_B86 (128_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_2D_B86_MGC (124_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_2D_B88 (127_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_2D_PBE (129_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_AIRY (192_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_AK13 (56_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_AM05 (120_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_APBE (184_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_B86 (103_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_B86_MGC (105_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_B86_R (41_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_B88 (106_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_B88_6311G (179_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_B88M (570_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_BAYESIAN (125_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_BCGP (38_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_BEEFVDW (285_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_BKL1 (338_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_BKL2 (339_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_BPCCAC (98_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_C09X (158_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_CAP (270_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_CHACHIYO (298_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_DK87_R1 (111_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_DK87_R2 (112_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_EB88 (271_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_ECMV92 (215_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_EV93 (35_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_FD_LB94 (604_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_FD_REVLB94 (605_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_FT97_A (114_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_FT97_B (115_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_G96 (107_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_GAM (32_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_GG99 (535_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_HCTH_A (34_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_HJS_B88 (527_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_HJS_B88_V2 (46_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_HJS_B97X (528_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_HJS_PBE (525_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_HJS_PBE_SOL (526_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_HTBS (191_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_ITYH (529_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_ITYH_OPTX (622_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_ITYH_PBE (623_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_KGG99 (544_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_KT1 (145_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_LAG (193_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_LAMBDA_CH_N (44_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_LAMBDA_LO_N (45_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_LAMBDA_OC2_N (40_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_LB (160_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_LBM (182_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_LG93 (113_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_LSPBE (168_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_LSRPBE (169_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_LV_RPW86 (58_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_MB88 (149_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_MPBE (122_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_MPW91 (119_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_N12 (82_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_NCAP (180_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_NCAPR (324_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_OL2 (183_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_OPTB86B_VDW (171_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_OPTB88_VDW (139_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_OPTPBE_VDW (141_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_OPTX (110_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBE (101_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBE_ERF_GWS (655_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBE_GAUSSIAN (321_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBE_JSJR (126_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBE_MOD (320_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBE_MOL (49_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBE_R (102_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBE_SOL (116_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBE_TCA (59_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBEA (121_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBEFE (265_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBEINT (60_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBEK1_VDW (140_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBEPOW (539_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PBETRANS (291_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PW86 (108_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PW91 (109_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_PW91_MOD (316_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_Q1D (734_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_Q2D (48_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_REVSSB_D (312_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_RGE2 (142_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_RPBE (117_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_RPW86 (144_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_S12G (495_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_SFAT (530_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_SFAT_PBE (601_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_SG4 (533_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_SOGGA (150_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_SOGGA11 (151_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_SSB (91_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_SSB_D (92_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_SSB_SW (90_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_VMT84_GE (68_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_VMT84_PBE (69_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_VMT_GE (70_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_VMT_PBE (71_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_WC (118_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_WPBEH (524_int64) |
#define OPTION__XCFUNCTIONAL__GGA_X_XPBE (123_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_B97_3C (327000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_B97_D (170000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_B97_GGA1 (96000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_BEEFVDW (286000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_EDF1 (165000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_HCTH_120 (162000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_HCTH_147 (163000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_HCTH_407 (164000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_HCTH_407P (93000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_HCTH_93 (161000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_HCTH_P14 (95000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_HCTH_P76 (94000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_HLE16 (545000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_KT1 (167000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_KT2 (146000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_KT3 (587000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_MOHLYP (194000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_MOHLYP2 (195000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_MPWLYP1W (174000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_NCAP (181000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_OBLYP_D (67000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_OPBE_D (65000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_OPWLYP_D (66000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_PBE1W (173000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_PBELYP1W (175000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_TH1 (154000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_TH2 (155000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_TH3 (156000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_TH4 (157000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_TH_FC (197000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_TH_FCFO (198000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_TH_FCO (199000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_TH_FL (196000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_VV10 (255000_int64) |
#define OPTION__XCFUNCTIONAL__GGA_XC_XLYP (166000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_X_CAM_S12G (646_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_X_CAM_S12H (647_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_X_N12_SX (81_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_X_PBE_ERF_GWS (656_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_X_S12H (496_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_X_SOGGA11_X (426_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_APBE0 (607000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_APF (409000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B1LYP (416000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B1PW91 (417000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B1WC (412000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B3LYP (402000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B3LYP3 (394000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B3LYP5 (475000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B3LYP_MCM1 (461000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B3LYP_MCM2 (462000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B3LYPS (459000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B3P86 (403000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B3P86_NWCHEM (315000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B3PW91 (401000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B5050LYP (572000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B97 (407000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B97_1 (408000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B97_1P (266000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B97_2 (410000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B97_3 (414000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_B97_K (413000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_BHANDH (435000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_BHANDHLYP (436000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_BLYP35 (499000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAM_B3LYP (433000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAM_O3LYP (395000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAM_PBEH (681000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAM_QTP_00 (490000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAM_QTP_01 (482000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAM_QTP_02 (491000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAMH_B3LYP (614000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAMY_B3LYP (470000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAMY_BLYP (455000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAMY_PBEH (682000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CAP0 (477000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_CASE21 (390000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_EDF2 (476000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HAPBE (608000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HFLYP (314000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HJS_B88 (431000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HJS_B97X (432000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HJS_PBE (429000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HJS_PBE_SOL (430000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HPBEINT (472000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HSE03 (427000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HSE06 (428000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HSE12 (479000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HSE12S (480000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_HSE_SOL (481000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_KMLYP (485000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LB07 (589000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_BLYP (400000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_BLYP_EA (625000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_BLYPR (639000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_BOP (636000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_PBEOP (637000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_QTP (492000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_VV10 (469000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_WPBE (478000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_WPBE08_WHS (488000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_WPBE_WHS (486000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_WPBEH_WHS (487000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LC_WPBESOL_WHS (489000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LCY_BLYP (468000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LCY_PBE (467000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LRC_WPBE (473000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_LRC_WPBEH (465000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MB3LYP_RC04 (437000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MCAM_B3LYP (640000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MPW1K (405000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MPW1LYP (483000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MPW1PBE (484000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MPW1PW (418000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MPW3LYP (419000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MPW3PW (415000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MPWLYP1M (453000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MVORB_HSE06 (921000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_MVORB_PBEH (922000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_O3LYP (404000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_OPB3LYP (386000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_PBE0_13 (456000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_PBE38 (393000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_PBE50 (290000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_PBE_2X (392000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_PBE_MOL0 (273000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_PBE_MOLB0 (276000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_PBE_SOL0 (274000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_PBEB0 (275000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_PBEH (406000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_QTP17 (460000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_RCAM_B3LYP (610000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_RELPBE0 (325000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_REVB3LYP (454000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_SB98_1A (420000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_SB98_1B (421000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_SB98_1C (422000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_SB98_2A (423000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_SB98_2B (424000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_SB98_2C (425000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_TUNED_CAM_B3LYP (434000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_WB97 (463000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_WB97X (464000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_WB97X_D (471000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_WB97X_D3 (399000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_WB97X_V (466000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_WC04 (611000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_WHPBE0 (615000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_WP04 (612000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_GGA_XC_X3LYP (411000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_LDA_X_ERF (653_int64) |
#define OPTION__XCFUNCTIONAL__HYB_LDA_XC_BN05 (588000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_LDA_XC_CAM_LDA0 (178000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_LDA_XC_LDA0 (177000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_BMK (279_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_CF22D (340_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_DLDF (36_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_JS18 (705_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_M05 (438_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_M05_2X (439_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_M06 (449_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_M06_2X (450_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_M06_HF (444_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_M06_SX (310_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_M08_HX (295_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_M08_SO (296_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_M11 (297_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_MN12_SX (248_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_MN15 (268_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_MS2H (224_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_MVSH (474_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_PJS18 (706_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_REVM06 (305_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_REVM11 (304_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_REVSCAN0 (583_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_SCAN0 (264_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_X_TAU_HCTH (282_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_B0KCIS (563000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_B86B95 (441000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_B88B95 (440000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_B94_HYB (398000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_B98 (598000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_BB1K (443000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_BR3P86 (389000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_EDMGGAH (695000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_GAS22 (658000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_LC_TMLYP (720000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_MPW1B95 (445000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_MPW1KCIS (566000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_MPWB1K (446000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_MPWKCIS1K (567000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_PBE1KCIS (568000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_PW6B95 (451000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_PW86B95 (442000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_PWB6K (452000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_R2SCAN0 (660000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_R2SCAN50 (661000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_R2SCANH (659000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_REVTPSSH (458000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_TPSS0 (396000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_TPSS1KCIS (569000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_TPSSH (457000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_WB97M_V (531000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_X1B95 (447000_int64) |
#define OPTION__XCFUNCTIONAL__HYB_MGGA_XC_XB1K (448000_int64) |
#define OPTION__XCFUNCTIONAL__KS_INVERSION (904_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_1D_CSC (18000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_1D_LOOS (26000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_2D_AMGB (15000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_2D_PRM (16000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_BR78 (552000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_CHACHIYO (287000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_CHACHIYO_MOD (307000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_EPC17 (328000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_EPC17_2 (329000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_EPC18_1 (330000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_EPC18_2 (331000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_FBE (907000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_FBE_SL (908000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_GK72 (578000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_GL (5000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_GOMBAS (24000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_HL (4000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_KARASIEV (579000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_KARASIEV_MOD (308000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_LP96 (289000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_MCWEENY (551000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_ML1 (22000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_ML2 (23000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_OB_PW (14000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_OB_PZ (11000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_OW (574000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_OW_LYP (573000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_PK09 (554000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_PMGB06 (590000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_PW (12000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_PW_ERF (654000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_PW_MOD (13000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_PW_RPA (25000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_PZ (9000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_PZ_MOD (10000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_RC04 (27000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_RPA (3000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_RPW92 (684000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_UPW92 (683000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_VBH (17000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_VWN (7000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_VWN_1 (28000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_VWN_2 (29000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_VWN_3 (30000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_VWN_4 (31000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_VWN_RPA (8000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_W20 (317000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_WIGNER (2000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_C_XALPHA (6000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_X (1_int64) |
#define OPTION__XCFUNCTIONAL__LDA_X_1D_EXPONENTIAL (600_int64) |
#define OPTION__XCFUNCTIONAL__LDA_X_1D_SOFT (21_int64) |
#define OPTION__XCFUNCTIONAL__LDA_X_2D (19_int64) |
#define OPTION__XCFUNCTIONAL__LDA_X_ERF (546_int64) |
#define OPTION__XCFUNCTIONAL__LDA_X_RAE (549_int64) |
#define OPTION__XCFUNCTIONAL__LDA_X_REL (532_int64) |
#define OPTION__XCFUNCTIONAL__LDA_X_SLOC (692_int64) |
#define OPTION__XCFUNCTIONAL__LDA_X_YUKAWA (641_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_1D_EHWLRG_1 (536000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_1D_EHWLRG_2 (537000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_1D_EHWLRG_3 (538000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_CORRKSDT (318000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_GDSMFB (577000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_KSDT (259000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_LP_A (547000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_LP_B (548000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_TETER93 (20000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_TIH (599000_int64) |
#define OPTION__XCFUNCTIONAL__LDA_XC_ZLP (43000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_B88 (571000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_B94 (397000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_BC95 (240000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_CC (387000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_CCALDA (388000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_CF22D (341000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_CS (72000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_DLDF (37000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_HLTAPW (699000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_KCIS (562000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_KCISK (638000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M05 (237000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M05_2X (238000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M06 (235000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M06_2X (236000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M06_HF (234000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M06_L (233000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M06_SX (311000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M08_HX (78000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M08_SO (77000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M11 (76000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_M11_L (75000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_MN12_L (74000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_MN12_SX (73000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_MN15 (269000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_MN15_L (261000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_NC_CS (925000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_PKZB (239000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_R2SCAN (498000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_R2SCAN01 (642000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_R2SCANL (719000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_REVM06 (306000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_REVM06_L (294000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_REVM11 (172000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_REVSCAN (582000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_REVSCAN_VV10 (585000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_REVTM (694000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_REVTPSS (241000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_RMGGAC (643000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_RPPSCAN (649000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_RREGTM (391000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_RSCAN (494000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_SCAN (267000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_SCAN_RVV10 (292000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_SCAN_VV10 (584000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_SCANL (702000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_SCANL_RVV10 (703000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_SCANL_VV10 (704000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_TM (251000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_TPSS (231000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_TPSS_GAUSSIAN (323000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_TPSSLOC (247000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_C_VSXC (232000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_2D_JS17 (609_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_2D_PRHG07 (210_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_2D_PRHG07_PRP10 (211_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_B00 (284_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_BJ06 (207_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_BLOC (244_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_BR89 (206_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_BR89_1 (214_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_BR89_EXPLICIT (586_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_BR89_EXPLICIT_1 (602_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_EDMGGA (686_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_EEL (326_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_FT98 (319_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_GDME_0 (689_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_GDME_KOS (690_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_GDME_NV (687_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_GDME_VT (691_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_GVT4 (204_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_GX (575_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_HLTA (698_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_JK (256_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_0 (735_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_1 (736_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_10 (745_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_11 (746_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_12 (747_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_13 (748_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_14 (749_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_15 (750_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_16 (751_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_17 (752_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_18 (753_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_19 (754_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_2 (737_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_20 (755_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_21 (756_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_22 (757_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_23 (758_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_24 (759_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_3 (738_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_4 (739_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_5 (740_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_6 (741_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_7 (742_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_8 (743_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_9 (744_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_KTBM_GAP (760_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_LAK (342_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_LTA (201_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_M06_L (203_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_M11_L (226_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MBEEF (249_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MBEEFVDW (250_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MBR (716_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MBRXC_BG (696_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MBRXH_BG (697_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MCML (644_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MGGAC (711_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MK00 (230_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MK00B (243_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MN12_L (227_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MN15_L (260_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MODTPSS (245_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MS0 (221_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MS1 (222_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MS2 (223_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MS2_REV (228_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MS2B (300_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MS2BS (301_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MSB86BL (765_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MSPBEL (761_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MSRPBEL (763_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MTASK (724_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MVS (257_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MVSB (302_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_MVSBS (303_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_NC_BR (923_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_NC_BR_1 (924_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_NC_BR_EXPLICIT (926_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_PBE_GX (576_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_PKZB (213_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_R2SCAN (497_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_R2SCAN01 (645_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_R2SCANL (718_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_R4SCAN (650_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_REGTM (626_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_REGTPSS (603_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_REVM06_L (293_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_REVSCAN (581_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_REVSCANL (701_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_REVTM (693_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_REVTPSS (212_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_RLDA (688_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_RMSB86BL (766_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_RMSPBEL (762_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_RMSRPBEL (764_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_RPP09 (209_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_RPPSCAN (648_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_RSCAN (493_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_RTPSS (299_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_SA_TPSS (542_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_SCAN (263_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_SCANL (700_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_TASK (707_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_TAU_HCTH (205_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_TB09 (208_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_TH (225_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_TLDA (685_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_TM (540_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_TPSS (202_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_VCML (651_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_X_VT84 (541_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_XC_B97M_V (254000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_XC_CC06 (229000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_XC_HLE17 (288000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_XC_LP90 (564000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_XC_OTPSS_D (64000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_XC_TPSSLYP1W (242000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_XC_VCML_RVV10 (652000_int64) |
#define OPTION__XCFUNCTIONAL__MGGA_XC_ZLP (42000_int64) |
#define OPTION__XCFUNCTIONAL__NONE (0_int64) |
#define OPTION__XCFUNCTIONAL__OEP_X (901_int64) |
#define OPTION__XCFUNCTIONAL__RDMFT_XC_M (905_int64) |
#define OPTION__XCFUNCTIONAL__SLATER_X (902_int64) |
#define OPTION__XCFUNCTIONAL__VDW_C_VDWDF (918000_int64) |
#define OPTION__XCFUNCTIONAL__VDW_C_VDWDF2 (919000_int64) |
#define OPTION__XCFUNCTIONAL__VDW_C_VDWDFCX (920000_int64) |
#define OPTION__XCFUNCTIONAL__XC_HALF_HARTREE (917_int64) |
#define OPTION__XCKERNEL__XC_FUNCTIONAL (-1_int64) |
#define OPTION__XCPHOTONFUNCTIONAL__NONE (0_int64) |
#define OPTION__XCPHOTONFUNCTIONAL__PHOTON_X_LDA (10_int64) |
#define OPTION__XCPHOTONFUNCTIONAL__PHOTON_X_WFN (20_int64) |
#define OPTION__XCPHOTONFUNCTIONAL__PHOTON_XC_LDA (11_int64) |
#define OPTION__XCPHOTONFUNCTIONAL__PHOTON_XC_WFN (21_int64) |
#define OPTION__LIBVDWXCMODE__LIBVDWXC_MODE_AUTO (1_int64) |
#define OPTION__LIBVDWXCMODE__LIBVDWXC_MODE_MPI (3_int64) |
#define OPTION__LIBVDWXCMODE__LIBVDWXC_MODE_SERIAL (2_int64) |