20#ifndef dftParameters_H_
21#define dftParameters_H_
227 const MPI_Comm &mpi_comm_parent,
228 const bool printParams =
false,
229 const std::string mode =
"GS",
230 const std::string restartFilesPath =
".",
232 const bool _useDevice =
false);
std::string tensorOpType
Definition dftParameters.h:88
void parse_parameters(const std::string ¶meter_file, const MPI_Comm &mpi_comm_parent, const bool printParams=false, const std::string mode="GS", const std::string restartFilesPath=".", const dftfe::Int _verbosity=1, const bool _useDevice=false)
bool useMixedPrecXtOX
Definition dftParameters.h:139
dftfe::uInt npool
Definition dftParameters.h:45
double intervalSize
Definition dftParameters.h:60
bool floatingNuclearCharges
Definition dftParameters.h:171
bool useDeviceDirectAllReduce
Definition dftParameters.h:176
std::string functionalTestName
Definition dftParameters.h:73
bool pseudoTestsFlag
Definition dftParameters.h:65
double diracDeltaKernelScalingConstant
Definition dftParameters.h:166
double startingTempBOMD
Definition dftParameters.h:205
double selfConsistentSolverEnergyTolerance
Definition dftParameters.h:59
std::string orthogType
Definition dftParameters.h:87
dftfe::uInt dc_dispersioncorrectiontype
Definition dftParameters.h:187
std::string coordinatesFile
Definition dftParameters.h:86
dftfe::uInt finiteElementPolynomialOrderElectrostatics
Definition dftParameters.h:40
bool periodicX
Definition dftParameters.h:64
double innerAtomBallRadius
Definition dftParameters.h:92
void check_parameters(const MPI_Comm &mpi_comm_parent) const
double absLinearSolverToleranceHelmholtz
Definition dftParameters.h:60
bool usePreconditioner
Definition dftParameters.h:198
dftfe::uInt numCoreWfcForMixedPrecRR
Definition dftParameters.h:123
bool useReformulatedChFSI
Definition dftParameters.h:185
double gaussianConstantForce
Definition dftParameters.h:162
bool multipoleBoundaryConditions
Definition dftParameters.h:172
bool writePdosFile
Definition dftParameters.h:66
double dc_d3cutoff2
Definition dftParameters.h:192
double forceRelaxTol
Definition dftParameters.h:102
bool writeDosFile
Definition dftParameters.h:65
double confiningCParam
Definition dftParameters.h:218
std::string pseudoPotentialFile
Definition dftParameters.h:87
std::string cellOptSolver
Definition dftParameters.h:97
double stressRelaxTol
Definition dftParameters.h:102
std::string XCType
Definition dftParameters.h:51
dftfe::uInt natomTypes
Definition dftParameters.h:133
bool smearedNuclearCharges
Definition dftParameters.h:170
bool createConstraintsFromSerialDofhandler
Definition dftParameters.h:145
dftfe::uInt densityQuadratureRule
Definition dftParameters.h:43
bool nonSelfConsistentForce
Definition dftParameters.h:101
bool vselfGPU
Definition dftParameters.h:50
dftfe::Int extrapolateDensity
Definition dftParameters.h:158
std::string bfgsStepMethod
Definition dftParameters.h:197
bool periodicY
Definition dftParameters.h:64
double xlbomdRestartChebyTol
Definition dftParameters.h:167
bool restartSpinFromNoSpin
Definition dftParameters.h:110
bool useDCCL
Definition dftParameters.h:177
bool dc_d4MBD
Definition dftParameters.h:190
bool singlePrecLRD
Definition dftParameters.h:81
double confiningOuterPotRad
Definition dftParameters.h:216
bool reuseLanczosUpperBoundFromFirstCall
Definition dftParameters.h:179
dftfe::uInt numPass
Definition dftParameters.h:44
dftfe::uInt maxLinearSolverIterationsHelmholtz
Definition dftParameters.h:47
std::string modelXCInputFile
Definition dftParameters.h:52
double kerkerParameter
Definition dftParameters.h:95
double absLinearSolverTolerance
Definition dftParameters.h:58
std::string algoType
Definition dftParameters.h:87
double chebyshevFilterPolyDegreeFirstScfScalingFactor
Definition dftParameters.h:157
dftfe::uInt nbandGrps
Definition dftParameters.h:127
std::string auxBasisDataXC
Definition dftParameters.h:54
bool isBOMD
Definition dftParameters.h:100
bool useSubspaceProjectedSHEPGPU
Definition dftParameters.h:137
bool useSinglePrecCommunCheby
Definition dftParameters.h:150
bool allowFullCPUMemSubspaceRot
Definition dftParameters.h:149
double mixingParameter
Definition dftParameters.h:56
bool readWfcForPdosPspFile
Definition dftParameters.h:155
void setAutoParameters(const MPI_Comm &mpi_comm_parent)
bool constraintsParallelCheck
Definition dftParameters.h:144
dftfe::uInt offsetFlagZ
Definition dftParameters.h:42
bool reproducible_output
Definition dftParameters.h:112
bool useSinglePrecCheby
Definition dftParameters.h:151
bool writeLocalizationLengths
Definition dftParameters.h:66
bool useAtomicMagnetizationGuessConstraintMag
Definition dftParameters.h:62
bool adaptAndersonMixingParameter
Definition dftParameters.h:57
bool autoAdaptBaseMeshSize
Definition dftParameters.h:93
double pspCutoffImageCharges
Definition dftParameters.h:178
double meshSizeInnerBall
Definition dftParameters.h:94
double thermostatTimeConstantBOMD
Definition dftParameters.h:207
bool useMixedPrecXtHX
Definition dftParameters.h:140
dftfe::uInt n_refinement_steps
Definition dftParameters.h:40
double confiningWParam
Definition dftParameters.h:217
double smearTval
Definition dftParameters.h:60
std::string mixingMethod
Definition dftParameters.h:97
double timeStepBOMD
Definition dftParameters.h:159
double spinMixingEnhancementFactor
Definition dftParameters.h:56
double radiusAtomBall
Definition dftParameters.h:56
double netCharge
Definition dftParameters.h:70
bool allowMultipleFilteringPassesAfterFirstScf
Definition dftParameters.h:180
bool overlapComputeCommunCheby
Definition dftParameters.h:152
double maxCellUpdateStep
Definition dftParameters.h:202
double maxIonUpdateStep
Definition dftParameters.h:202
dftfe::uInt TotalImages
Definition dftParameters.h:161
dftfe::uInt subspaceRotDofsBlockSize
Definition dftParameters.h:126
double dc_d3cutoff3
Definition dftParameters.h:193
dftfe::uInt natoms
Definition dftParameters.h:132
bool useMixedPrecCommunOnlyXtHXXtOX
Definition dftParameters.h:142
bool meshAdaption
Definition dftParameters.h:101
double topfrac
Definition dftParameters.h:95
double gaussianOrderForce
Definition dftParameters.h:163
dftfe::uInt mixingHistory
Definition dftParameters.h:45
std::string atomicMassesFile
Definition dftParameters.h:175
dftfe::uInt nkx
Definition dftParameters.h:41
std::string ionOptSolver
Definition dftParameters.h:97
std::string restartFolder
Definition dftParameters.h:88
dftfe::uInt offsetFlagX
Definition dftParameters.h:41
dftfe::uInt numberStepsBOMD
Definition dftParameters.h:160
double MaxWallTime
Definition dftParameters.h:206
double TVal
Definition dftParameters.h:58
bool approxOverlapMatrix
Definition dftParameters.h:184
std::string startingWFCType
Definition dftParameters.h:121
bool useELPA
Definition dftParameters.h:143
double xlbomdKernelRankUpdateFDParameter
Definition dftParameters.h:169
bool computeEnergyEverySCF
Definition dftParameters.h:128
dftfe::uInt spinPolarized
Definition dftParameters.h:41
double confiningInnerPotRad
Definition dftParameters.h:215
double outerAtomBallRadius
Definition dftParameters.h:92
bool isIonForce
Definition dftParameters.h:100
dftfe::uInt scalapackParalProcs
Definition dftParameters.h:130
bool useSymm
Definition dftParameters.h:64
bool poissonGPU
Definition dftParameters.h:49
std::string dc_dampingParameterFilename
Definition dftParameters.h:191
dftfe::uInt numberEigenValues
Definition dftParameters.h:41
bool nonLinearCoreCorrection
Definition dftParameters.h:173
double selfConsistentSolverTolerance
Definition dftParameters.h:58
bool keepScratchFolder
Definition dftParameters.h:107
double mpiAllReduceMessageBlockSizeMB
Definition dftParameters.h:136
double maxJacobianRatioFactorForMD
Definition dftParameters.h:156
std::string solverMode
Definition dftParameters.h:106
bool constraintMagnetization
Definition dftParameters.h:65
bool reuseWfcGeoOpt
Definition dftParameters.h:134
bool pinnedNodeForPBC
Definition dftParameters.h:66
std::string auxBasisTypeXC
Definition dftParameters.h:53
std::string domainBoundingVectorsFile
Definition dftParameters.h:86
dftfe::Int verbosity
Definition dftParameters.h:105
double adaptiveRankRelTolLRD
Definition dftParameters.h:78
bool writeDensitySolutionFields
Definition dftParameters.h:117
bool writeStructreEnergyForcesFileForPostProcess
Definition dftParameters.h:211
bool isPseudopotential
Definition dftParameters.h:64
double restaScreeningLength
Definition dftParameters.h:95
bool bandParalOpt
Definition dftParameters.h:146
dftfe::uInt nkz
Definition dftParameters.h:41
bool printKE
Definition dftParameters.h:115
double restaFermiWavevector
Definition dftParameters.h:96
dftfe::uInt cellConstraintType
Definition dftParameters.h:103
bool periodicZ
Definition dftParameters.h:64
dftfe::uInt maxOptIter
Definition dftParameters.h:200
bool useEnergyResidualTolerance
Definition dftParameters.h:129
bool isCellStress
Definition dftParameters.h:100
std::string ionRelaxFlagsFile
Definition dftParameters.h:87
std::string meshSizesFile
Definition dftParameters.h:88
bool writeLdosFile
Definition dftParameters.h:66
bool useDensityMatrixPerturbationRankUpdates
Definition dftParameters.h:168
dftfe::uInt scalapackBlockSize
Definition dftParameters.h:131
std::string kPointDataFile
Definition dftParameters.h:86
bool useDevice
Definition dftParameters.h:147
bool dc_d3ATM
Definition dftParameters.h:189
dftfe::uInt maxLinearSolverIterations
Definition dftParameters.h:45
double betaTol
Definition dftParameters.h:79
dftfe::uInt chebyshevOrder
Definition dftParameters.h:44
double dc_d3cutoffCN
Definition dftParameters.h:194
double gaussianOrderMoveMeshToAtoms
Definition dftParameters.h:164
double chebyshevTolerance
Definition dftParameters.h:95
dftfe::uInt chebyWfcBlockSize
Definition dftParameters.h:125
dftfe::uInt maxLineSearchIterCGPRP
Definition dftParameters.h:174
dftfe::uInt finiteElementPolynomialOrderRhoNodal
Definition dftParameters.h:39
dftfe::uInt reuseDensityGeoOpt
Definition dftParameters.h:135
std::string methodSubTypeLRD
Definition dftParameters.h:77
bool memOptMode
Definition dftParameters.h:183
dftfe::uInt nky
Definition dftParameters.h:41
bool deviceFineGrainedTimings
Definition dftParameters.h:148
bool restrictToOnePass
Definition dftParameters.h:122
std::string optimizationMode
Definition dftParameters.h:97
dftfe::uInt dc_d3dampingtype
Definition dftParameters.h:188
double absPoissonSolverToleranceLRD
Definition dftParameters.h:80
double toleranceKinetic
Definition dftParameters.h:102
bool timeReversal
Definition dftParameters.h:65
bool useELPADeviceKernel
Definition dftParameters.h:182
bool confiningPotential
Definition dftParameters.h:214
bool useMixedPrecSubspaceRotRR
Definition dftParameters.h:141
dftfe::uInt finiteElementPolynomialOrder
Definition dftParameters.h:38
bool useFlatTopGenerator
Definition dftParameters.h:165
dftfe::uInt lbfgsNumPastSteps
Definition dftParameters.h:199
bool loadQuadData
Definition dftParameters.h:109
std::string tempControllerTypeBOMD
Definition dftParameters.h:208
double tot_magnetization
Definition dftParameters.h:59
bool autoDeviceBlockSizes
Definition dftParameters.h:154
dftfe::uInt offsetFlagY
Definition dftParameters.h:41
bool useMixedPrecCGS_SR
Definition dftParameters.h:138
dftfe::uInt maxStaggeredCycles
Definition dftParameters.h:201
dftfe::uInt numSCFIterations
Definition dftParameters.h:44
dftfe::uInt wfcBlockSize
Definition dftParameters.h:124
bool estimateJacCondNoFinalSCFIter
Definition dftParameters.h:82
dftfe::uInt numberWaveFunctionsForEstimate
Definition dftParameters.h:46
std::string coordinatesGaussianDispFile
Definition dftParameters.h:90
bool saveQuadData
Definition dftParameters.h:108
bool pureState
Definition dftParameters.h:68
double meshSizeOuterDomain
Definition dftParameters.h:92
double meshSizeOuterBall
Definition dftParameters.h:94
std::string hubbardFileName
Definition dftParameters.h:99
double startingNormLRDLargeDamping
Definition dftParameters.h:76
bool writeDensityQuadData
Definition dftParameters.h:119
bool writeWfcSolutionFields
Definition dftParameters.h:114
dftfe::Int MDTrack
Definition dftParameters.h:209
dftfe::uInt numLevels
Definition dftParameters.h:46
bool overlapComputeCommunOrthoRR
Definition dftParameters.h:153
dftfe::uInt highestStateOfInterestForChebFiltering
Definition dftParameters.h:181
Definition pseudoPotentialToDftfeConverter.cc:34
std::uint32_t uInt
Definition TypeConfig.h:10
std::int32_t Int
Definition TypeConfig.h:11