dftParameters.h

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// ---------------------------------------------------------------------
//
// Copyright (c) 2017-2025  The Regents of the University of Michigan and DFT-FE
// authors.
//
// This file is part of the DFT-FE code.
//
// The DFT-FE code is free software; you can use it, redistribute
// it, and/or modify it under the terms of the GNU Lesser General
// Public License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
// The full text of the license can be found in the file LICENSE at
// the top level of the DFT-FE distribution.
//
// ---------------------------------------------------------------------
//
 
 
 
#ifndef dftParameters_H_
#define dftParameters_H_
 
#include <string>
#include <mpi.h>
 
namespace dftfe
{
  /**
   * @brief Namespace which declares the input parameters and the functions to parse them
   *  from the input parameter file
   *
   *  @author Phani Motamarri, Sambit Das
   */
  class dftParameters
  {
  public:
    unsigned int finiteElementPolynomialOrder,
      finiteElementPolynomialOrderElectrostatics, n_refinement_steps,
      numberEigenValues, spinPolarized, nkx, nky, nkz, offsetFlagX, offsetFlagY,
      offsetFlagZ;
    unsigned int chebyshevOrder, numPass, numSCFIterations,
      maxLinearSolverIterations, mixingHistory, npool,
      numberWaveFunctionsForEstimate, numLevels,
      maxLinearSolverIterationsHelmholtz;
 
    bool        poissonGPU;
    bool        vselfGPU;
    std::string XCType;
    std::string modelXCInputFile;
    std::string auxBasisTypeXC;
    std::string auxBasisDataXC;
 
    double radiusAtomBall, mixingParameter, spinMixingEnhancementFactor;
    bool   adaptAndersonMixingParameter;
    double absLinearSolverTolerance, selfConsistentSolverTolerance, TVal,
      selfConsistentSolverEnergyTolerance, tot_magnetization,
      absLinearSolverToleranceHelmholtz, smearTval, intervalSize;
 
    bool useAtomicMagnetizationGuessConstraintMag;
 
    bool isPseudopotential, periodicX, periodicY, periodicZ, useSymm,
      timeReversal, pseudoTestsFlag, constraintMagnetization, writeDosFile,
      writeLdosFile, writeBandsFile, writeLocalizationLengths, pinnedNodeForPBC,
      writePdosFile;
 
    bool pureState;
 
    double netCharge;
 
    /** parameters for functional tests **/
    std::string functionalTestName;
    /** parameters for LRD preconditioner **/
 
    double      startingNormLRDLargeDamping;
    std::string methodSubTypeLRD;
    double      adaptiveRankRelTolLRD;
    double      betaTol;
    double      absPoissonSolverToleranceLRD;
    bool        singlePrecLRD;
    bool        estimateJacCondNoFinalSCFIter;
 
    /**********************************************/
 
    std::string coordinatesFile, domainBoundingVectorsFile, kPointDataFile,
      ionRelaxFlagsFile, orthogType, algoType, pseudoPotentialFile,
      tensorOpType, restartFolder, meshSizesFile;
 
    std::string coordinatesGaussianDispFile;
 
    double outerAtomBallRadius, innerAtomBallRadius, meshSizeOuterDomain;
    bool   autoAdaptBaseMeshSize;
    double meshSizeInnerBall, meshSizeOuterBall;
    double chebyshevTolerance, topfrac, kerkerParameter, restaScreeningLength,
      restaFermiWavevector;
    std::string optimizationMode, mixingMethod, ionOptSolver, cellOptSolver;
 
    std::string  hubbardFileName;
    bool         isIonForce, isCellStress, isBOMD;
    bool         nonSelfConsistentForce, meshAdaption;
    double       forceRelaxTol, stressRelaxTol, toleranceKinetic;
    unsigned int cellConstraintType;
 
    int         verbosity;
    std::string solverMode;
    bool        keepScratchFolder;
    bool        saveRhoData;
    bool        loadRhoData;
    bool        restartSpinFromNoSpin;
 
    bool reproducible_output;
 
    bool writeWfcSolutionFields;
    bool printKE;
 
    bool writeDensitySolutionFields;
 
    bool writeDensityQuadData;
 
    std::string  startingWFCType;
    bool         restrictToOnePass;
    unsigned int numCoreWfcForMixedPrecRR;
    unsigned int wfcBlockSize;
    unsigned int chebyWfcBlockSize;
    unsigned int subspaceRotDofsBlockSize;
    unsigned int nbandGrps;
    bool         computeEnergyEverySCF;
    bool         useEnergyResidualTolerance;
    unsigned int scalapackParalProcs;
    unsigned int scalapackBlockSize;
    unsigned int natoms;
    unsigned int natomTypes;
    bool         reuseWfcGeoOpt;
    unsigned int reuseDensityGeoOpt;
    double       mpiAllReduceMessageBlockSizeMB;
    bool         useSubspaceProjectedSHEPGPU;
    bool         useMixedPrecCGS_SR;
    bool         useMixedPrecXtOX;
    bool         useMixedPrecXtHX;
    bool         useMixedPrecSubspaceRotRR;
    bool         useMixedPrecCommunOnlyXtHXXtOX;
    bool         useELPA;
    bool         constraintsParallelCheck;
    bool         createConstraintsFromSerialDofhandler;
    bool         bandParalOpt;
    bool         useDevice;
    bool         deviceFineGrainedTimings;
    bool         allowFullCPUMemSubspaceRot;
    bool         useSinglePrecCommunCheby;
    bool         useSinglePrecCheby;
    bool         overlapComputeCommunCheby;
    bool         overlapComputeCommunOrthoRR;
    bool         autoDeviceBlockSizes;
    bool         readWfcForPdosPspFile;
    double       maxJacobianRatioFactorForMD;
    double       chebyshevFilterPolyDegreeFirstScfScalingFactor;
    int          extrapolateDensity;
    double       timeStepBOMD;
    unsigned int numberStepsBOMD;
    unsigned int TotalImages;
    double       gaussianConstantForce;
    double       gaussianOrderForce;
    double       gaussianOrderMoveMeshToAtoms;
    bool         useFlatTopGenerator;
    double       diracDeltaKernelScalingConstant;
    double       xlbomdRestartChebyTol;
    bool         useDensityMatrixPerturbationRankUpdates;
    double       xlbomdKernelRankUpdateFDParameter;
    bool         smearedNuclearCharges;
    bool         floatingNuclearCharges;
    bool         multipoleBoundaryConditions;
    bool         nonLinearCoreCorrection;
    unsigned int maxLineSearchIterCGPRP;
    std::string  atomicMassesFile;
    bool         useDeviceDirectAllReduce;
    bool         useDCCL;
    double       pspCutoffImageCharges;
    bool         reuseLanczosUpperBoundFromFirstCall;
    bool         allowMultipleFilteringPassesAfterFirstScf;
    unsigned int highestStateOfInterestForChebFiltering;
    bool         useELPADeviceKernel;
    bool         memOptMode;
    bool         approxOverlapMatrix;
    bool         useReformulatedChFSI;
 
    unsigned int dc_dispersioncorrectiontype;
    unsigned int dc_d3dampingtype;
    bool         dc_d3ATM;
    bool         dc_d4MBD;
    std::string  dc_dampingParameterFilename;
    double       dc_d3cutoff2;
    double       dc_d3cutoff3;
    double       dc_d3cutoffCN;
 
 
    std::string  bfgsStepMethod;
    bool         usePreconditioner;
    unsigned int lbfgsNumPastSteps;
    unsigned int maxOptIter;
    unsigned int maxStaggeredCycles;
    double       maxIonUpdateStep, maxCellUpdateStep;
 
    // New Paramters for moleculardyynamics class
    double      startingTempBOMD;
    double      MaxWallTime;
    double      thermostatTimeConstantBOMD;
    std::string tempControllerTypeBOMD;
    int         MDTrack;
 
    bool writeStructreEnergyForcesFileForPostProcess;
 
    // Parameters for confining potential
    bool   confiningPotential;
    double confiningInnerPotRad;
    double confiningOuterPotRad;
    double confiningWParam;
    double confiningCParam;
 
    dftParameters();
 
    /**
     * Parse parameters.
     */
    void
    parse_parameters(const std::string &parameter_file,
                     const MPI_Comm &   mpi_comm_parent,
                     const bool         printParams      = false,
                     const std::string  mode             = "GS",
                     const std::string  restartFilesPath = ".",
                     const int          _verbosity       = 1,
                     const bool         _useDevice       = false);
 
    /**
     * Check parameters
     */
    void
    check_parameters(const MPI_Comm &mpi_comm_parent) const;
 
    /**
     * Set automated choices for parameters
     */
    void
    setAutoParameters(const MPI_Comm &mpi_comm_parent);
 
  }; // class dftParameters
 
} // namespace dftfe
#endif