// ******************************************************************************
   //
   // Title:       Force Field X.
   // Description: Force Field X - Software for Molecular Biophysics.
   // Copyright:   Copyright (c) Michael J. Schnieders 2001-2024.
   //
   // This file is part of Force Field X.
   //
   // Force Field X is free software; you can redistribute it and/or modify it
  // under the terms of the GNU General Public License version 3 as published by
  // the Free Software Foundation.
  //
  // Force Field X is distributed in the hope that it will be useful, but WITHOUT
  // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
  // FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
  // details.
  //
  // You should have received a copy of the GNU General Public License along with
  // Force Field X; if not, write to the Free Software Foundation, Inc., 59 Temple
  // Place, Suite 330, Boston, MA 02111-1307 USA
  //
  // Linking this library statically or dynamically with other modules is making a
  // combined work based on this library. Thus, the terms and conditions of the
  // GNU General Public License cover the whole combination.
  //
  // As a special exception, the copyright holders of this library give you
  // permission to link this library with independent modules to produce an
  // executable, regardless of the license terms of these independent modules, and
  // to copy and distribute the resulting executable under terms of your choice,
  // provided that you also meet, for each linked independent module, the terms
  // and conditions of the license of that module. An independent module is a
  // module which is not derived from or based on this library. If you modify this
  // library, you may extend this exception to your version of the library, but
  // you are not obligated to do so. If you do not wish to do so, delete this
  // exception statement from your version.
  //
  // ******************************************************************************
  package ffx.potential.nonbonded.pme;
  
  import static ffx.numerics.special.Erf.erfc;
  import static java.lang.String.format;
  import static org.apache.commons.math3.util.FastMath.exp;
  import static org.apache.commons.math3.util.FastMath.max;
  import static org.apache.commons.math3.util.FastMath.min;
  import static org.apache.commons.math3.util.FastMath.sqrt;
  
  import edu.rit.pj.IntegerForLoop;
  import edu.rit.pj.IntegerSchedule;
  import edu.rit.pj.ParallelRegion;
  import edu.rit.pj.ParallelTeam;
  import edu.rit.pj.reduction.SharedDouble;
  import ffx.crystal.Crystal;
  import ffx.crystal.SymOp;
  import ffx.numerics.atomic.AtomicDoubleArray3D;
  import ffx.potential.bonded.Atom;
  import ffx.potential.nonbonded.ParticleMeshEwald;
  import ffx.potential.parameters.ForceField;
  import ffx.potential.utils.EnergyException;
  import ffx.utilities.Constants;
  
  import java.util.List;
  import java.util.logging.Level;
  import java.util.logging.Logger;
  
  /**
   * Parallel pre-conditioned conjugate gradient solver for the self-consistent field.
   * <p>
   * This solves the linear system A x = b using an iterative approach where
   * <p>
   * A: is an N x N symmetric, positive definite matrix
   * <p>
   * B: is a known vector of length N.
   * <p>
   * x: is the unknown vector of length N.
   * <p>
   * For the AMOEBA SCF, the linear system Ax = b is usually denoted: C u = E_multipoles
   * <br>
   * where C = [alpha^-1 - T]
   * <br>
   * u are the induced dipoles.
   * <br>
   * E_multipoles is the direct field from permanent multipoles.
   * <p>
   * The matrix alpha^-1 is the inverse of the N x N diagonal polarizability matrix. The matrix T is
   * the N x N matrix that produces the field due to induced dipoles.
   * <p>
   * Initialization:
   * <br>
   * 1) Compute the residual:        r_0 = E_mutipoles - C u_direct = E_direct_induced
   * <br>
   * 2) Compute the preconditioner:  z_0 = M^1 r_0
   * <br>
   * 3) Compute the conjugate:       p_0 = z_0
   * <br>
   * 4) Initial loop index: k = 0
   * <p>
   * Then loop over:
   * <br>
   * 1) Update the step size:        alpha = r_k dot z_k / (p_k A p_k)
  * <br>
  * 2) Update the induced dipoles:  u_k+1 = u_k + alpha * p_k
  * <br>
  * 3) Update the residual:         r_k+1 = r_k - alpha * A p_k
  * <br>
  * 4) Check for convergence of r_k+1.
  * <br>
  * 5) Update the preconditioner:   z_k+1 = M^-1 r_k+1
  * <br>
  * 6) Update the step size:        beta = r_k+1 dot z_k+1 / (r_k dot z_k)
  * <br>
  * 7) Update the conjugate:        p_k+1 = z_k+1 + beta * p_k
  * <br>
  * 8) Update the loop index:       k = k + 1
  *
  * @author Michael J. Schnieders
  * @since 1.0
  */
 public class PCGSolver {
 
   private static final Logger logger = Logger.getLogger(PCGSolver.class.getName());
 
   /**
    * Compute the initial residual.
    */
   private final InitResidualRegion initResidualRegion;
   /**
    * Compute the initial conjugate search direction.
    */
   private final InitConjugateRegion initConjugateRegion;
   /**
    * Update the residual.
    */
   private final UpdateResidualRegion updateResidualRegion;
   /**
    * Update teh conjugate search direction.
    */
   private final UpdateConjugateRegion updateConjugateRegion;
   /**
    * Apply the preconditioner.
    */
   private final PreconditionerRegion preconditionerRegion;
 
   /**
    * The default Beta step size used to update the conjugate direction is based on the Fletcher-Reeves formula.
    * An alternative Beta step size uses the Polak-Ribiere formula for the flexible preconditioned conjugate gradient method.
    * For a symmetric positive definite preconditioner, the FR and PR steps sizes are equivalent.
    * The steepest decent method sets beta to zero.
    */
   private enum PRECONDITION_MODE {FLETCHER_REEVES, FLEXIBLE, STEEPEST_DECENT}
 
   /**
    * The SCF convergence criteria in Debye.
    */
   private final double poleps;
   /**
    * The cutoff used by the CG preconditioner in Angstroms.
    */
   private final double preconditionerCutoff;
   /**
    * The Ewald coefficient used by the CG preconditioner.
    */
   private final double preconditionerEwald;
   /**
    * Acceleration factor for induced dipole SCF iterations. This parameter weights the diagonol
    * elements of the preconditioning matrix.
    */
   private final double preconditionerScale;
   /**
    * The default Beta step size used to update the conjugate direction is based on the Fletcher-Reeves formula.
    * An alternative Beta step size uses the Polak-Ribiere formula for the flexible preconditioned conjugate gradient method.
    * For a symmetric positive definite preconditioner, the FR and PR steps sizes are equivalent.
    * The steepest decent method sets beta to zero.
    */
   private final PRECONDITION_MODE preconditionMode;
   /**
    * Neighbor lists, without atoms beyond the preconditioner cutoff.
    * [nSymm][nAtoms][nIncludedNeighbors]
    */
   private int[][][] preconditionerLists;
   /**
    * Number of neighboring atoms within the preconditioner cutoff. [nSymm][nAtoms]
    */
   private int[][] preconditionerCounts;
   /**
    * Residual vector (an electric field).
    */
   private double[][] r;
   /**
    * Residual vector for the chain-rule dipoles (an electric field).
    */
   private double[][] rCR;
   /**
    * Preconditioner dipoles (z = M^-1 r).
    */
   private double[][] zpre;
   /**
    * Preconditioner dipoles for the chain-rule dipoles (zCR = M^-1 rCR).
    */
   private double[][] zpreCR;
   /**
    * Conjugate search direction (induced dipoles).
    */
   private double[][] p;
   /**
    * Conjugate search direction for the chain-rule dipoles (induced dipoles).
    */
   private double[][] pCR;
   /**
    * Work vector.
    */
   private double[][] vec;
   /**
    * Work vector for the chain-rule dipoles.
    */
   private double[][] vecCR;
   /**
    * An ordered array of atoms in the system.
    */
   private Atom[] atoms;
   /**
    * Dimensions of [nsymm][xyz][nAtoms].
    */
   private double[][][] coordinates;
   /**
    * Polarizability of each atom.
    */
   private double[] polarizability;
   /**
    * Inverse of pdamp for each atom.
    */
   private double[] ipdamp;
   /**
    * Thole parameter for each atom.
    */
   private double[] thole;
   /**
    * When computing the polarization energy at Lambda there are 3 pieces.
    *
    * <p>1.) Upol(1) = The polarization energy computed normally (i.e. system with ligand).
    *
    * <p>2.) Uenv = The polarization energy of the system without the ligand.
    *
    * <p>3.) Uligand = The polarization energy of the ligand by itself.
    *
    * <p>Upol(L) = L*Upol(1) + (1-L)*(Uenv + Uligand)
    *
    * <p>Set the "use" array to true for all atoms for part 1.
    * <p>Set the "use" array to true for all atoms except the ligand for part 2.
    * <p>Set the "use" array to true only for the ligand atoms for part 3.
    *
    * <p>The "use" array can also be employed to turn off atoms for computing the electrostatic
    * energy of sub-structures.
    */
   private boolean[] use;
   /**
    * Unit cell and spacegroup information.
    */
   private Crystal crystal;
   /**
    * Induced dipoles with dimensions of [nsymm][nAtoms][3].
    */
   private double[][][] inducedDipole;
   private double[][][] inducedDipoleCR;
   /**
    * Direct induced dipoles with dimensions of [nAtoms][3].
    */
   private double[][] directDipole;
   private double[][] directDipoleCR;
   /**
    * Field array.
    */
   private AtomicDoubleArray3D field;
   /**
    * Chain rule field array.
    */
   private AtomicDoubleArray3D fieldCR;
   private EwaldParameters ewaldParameters;
   /**
    * The default ParallelTeam encapsulates the maximum number of threads used to parallelize the
    * electrostatics calculation.
    */
   private ParallelTeam parallelTeam;
   /**
    * Pairwise schedule for load balancing.
    */
   private IntegerSchedule realSpaceSchedule;
   private long[] realSpaceSCFTime;
 
   /**
    * A preconditioner cut-off of 3 to 4 Angstroms generally works well.
    * <br>
    * z = M^(-1) r = polarizability * (E_r + scale * r)
    * <br>
    * The cutoff is applied when computing E_r (the field due to polarizability * residual).
    */
   public static final double DEFAULT_CG_PRECONDITIONER_CUTOFF = 4.5;
 
   /**
    * An Ewald coefficient of 0 indicates use of Coulomb's law with no damping.
    * <br>
    * z = M^(-1) r = polarizability * (E_r + scale * r)
    * <br>
    * Ewald or Coulomb is used when computing E_r (the field due to polarizability * residual).
    */
   public static final double DEFAULT_CG_PRECONDITIONER_EWALD = 0.0;
 
   /**
    * The scale factor is applied to the diagonal terms of the preconditioner.
    * <br>
    * z = M^(-1) r = polar * (E_r + scale * r)
    * <br>
    * The "scale * polar * r" term is the diagonal part of M^(-1)
    */
   public static final double DEFAULT_CG_PRECONDITIONER_SCALE = 2.0;
 
   private double dieletric;
 
   /**
    * Constructor the PCG solver.
    *
    * @param maxThreads Number of threads.
    * @param poleps     Convergence criteria (RMS Debye).
    * @param forceField Force field in use.
    * @param nAtoms     Initial number of atoms.
    */
   public PCGSolver(int maxThreads, double poleps, ForceField forceField, int nAtoms) {
     this.poleps = poleps;
     preconditionerRegion = new PreconditionerRegion(maxThreads);
     initResidualRegion = new InitResidualRegion(maxThreads);
     initConjugateRegion = new InitConjugateRegion(maxThreads);
     updateResidualRegion = new UpdateResidualRegion(maxThreads);
     updateConjugateRegion = new UpdateConjugateRegion(maxThreads);
 
     // The size of the preconditioner neighbor list depends on the size of the preconditioner
     // cutoff.
     boolean preconditioner = forceField.getBoolean("USE_SCF_PRECONDITIONER", true);
     if (preconditioner) {
       preconditionerCutoff = forceField.getDouble("CG_PRECONDITIONER_CUTOFF", DEFAULT_CG_PRECONDITIONER_CUTOFF);
       preconditionerEwald = forceField.getDouble("CG_PRECONDITIONER_EWALD", DEFAULT_CG_PRECONDITIONER_EWALD);
       preconditionerScale = forceField.getDouble("CG_PRECONDITIONER_SCALE", DEFAULT_CG_PRECONDITIONER_SCALE);
       PRECONDITION_MODE mode = PRECONDITION_MODE.FLETCHER_REEVES;
       try {
         String m = forceField.getString("CG_PRECONDITIONER_MODE", PRECONDITION_MODE.FLETCHER_REEVES.toString());
         m = ForceField.toEnumForm(m);
         mode = PRECONDITION_MODE.valueOf(m);
       } catch (Exception e) {
         // Do nothing.
       }
       preconditionMode = mode;
     } else {
       preconditionerCutoff = 0.0;
       preconditionerEwald = 0.0;
       preconditionerScale = 0.0;
       preconditionMode = PRECONDITION_MODE.FLETCHER_REEVES;
     }
 
     allocateVectors(nAtoms);
   }
 
   /**
    * Allocate storage for pre-conditioner neighbor list.
    *
    * @param nSymm  Number of symmetry operators.
    * @param nAtoms Number of atoms.
    */
   public void allocateLists(int nSymm, int nAtoms) {
     int preconditionerListSize = 50;
     preconditionerLists = new int[nSymm][nAtoms][preconditionerListSize];
     preconditionerCounts = new int[nSymm][nAtoms];
   }
 
   /**
    * Allocate PCG vectors.
    *
    * @param nAtoms The number of atoms.
    */
   public void allocateVectors(int nAtoms) {
     if (r == null || r[0].length != nAtoms) {
       r = new double[3][nAtoms];
       rCR = new double[3][nAtoms];
       zpre = new double[3][nAtoms];
       zpreCR = new double[3][nAtoms];
       p = new double[3][nAtoms];
       pCR = new double[3][nAtoms];
       vec = new double[3][nAtoms];
       vecCR = new double[3][nAtoms];
     }
   }
 
   /**
    * Get the preconditioner cutoff.
    *
    * @return The cutoff in Angstroms.
    */
   public double getPreconditionerCutoff() {
     return preconditionerCutoff;
   }
 
   /**
    * Get the preconditioner Ewald coefficient.
    *
    * @return The Ewald coefficient.
    */
   public double getPreconditionerEwald() {
     return preconditionerEwald;
   }
 
   /**
    * Get the preconditioner matrix diagonal scale factor.
    *
    * @return The unitless scale factor.
    */
   public double getPreconditionerScale() {
     return preconditionerScale;
   }
 
   /**
    * Get the preconditioner mode.
    *
    * @return The mode.
    */
   public String getPreconditionerMode() {
     return preconditionMode.toString();
   }
 
   /**
    * Neighbor lists when applying the preconditioner.
    *
    * @return Storage for the preconditioner neighbor lists.
    */
   public int[][][] getPreconditionerLists() {
     return preconditionerLists;
   }
 
   /**
    * Number of neighbors when applying the preconditioner.
    *
    * @return Storage for the preconditioner counts.
    */
   public int[][] getPreconditionerCounts() {
     return preconditionerCounts;
   }
 
   public void init(
       Atom[] atoms,
       double[][][] coordinates,
       double[] polarizability,
       double[] ipdamp,
       double[] thole,
       boolean[] use,
       Crystal crystal,
       double[][][] inducedDipole,
       double[][][] inducedDipoleCR,
       double[][] directDipole,
       double[][] directDipoleCR,
       AtomicDoubleArray3D field,
       AtomicDoubleArray3D fieldCR,
       EwaldParameters ewaldParameters,
       double dieletric,
       ParallelTeam parallelTeam,
       IntegerSchedule realSpaceSchedule,
       long[] realSpaceSCFTime) {
     this.atoms = atoms;
     this.coordinates = coordinates;
     this.polarizability = polarizability;
     this.ipdamp = ipdamp;
     this.thole = thole;
     this.use = use;
     this.crystal = crystal;
     this.inducedDipole = inducedDipole;
     this.inducedDipoleCR = inducedDipoleCR;
     this.directDipole = directDipole;
     this.directDipoleCR = directDipoleCR;
     this.field = field;
     this.fieldCR = fieldCR;
     this.ewaldParameters = ewaldParameters;
     this.dieletric = dieletric;
     this.parallelTeam = parallelTeam;
     this.realSpaceSchedule = realSpaceSchedule;
     this.realSpaceSCFTime = realSpaceSCFTime;
   }
 
   public int scfByPCG(boolean print, long startTime, ParticleMeshEwald particleMeshEwald) {
     long directTime = System.nanoTime() - startTime;
     // A request of 0 SCF cycles simplifies mutual polarization to direct polarization.
     StringBuilder sb = null;
     if (print) {
       sb = new StringBuilder("\n Self-Consistent Field\n Iter  RMS Change (Debye)  Time\n");
     }
 
     // Find the induced dipole field due to direct dipoles
     // (or predicted induced dipoles from previous steps).
     particleMeshEwald.computeInduceDipoleField();
 
     try {
       // Set the initial residual.
       parallelTeam.execute(initResidualRegion);
 
       // Compute the induced field due to the residual using short cut-offs.
       computePreconditioner();
 
       // Set initial conjugate vector.
       parallelTeam.execute(initConjugateRegion);
     } catch (Exception e) {
       String message = "Exception initializing preconditioned conjugate-gradient SCF solver.";
       logger.log(Level.SEVERE, message, e);
     }
 
     // Conjugate gradient iteration of the mutual induced dipoles.
     int completedSCFCycles = 0;
     int maxSCFCycles = 1000;
     double eps = 100.0;
     double previousEps;
     boolean done = false;
     while (!done) {
       long cycleTime = -System.nanoTime();
 
       // Find the induced dipole field due to the conjugate search direction p.
       // Note that induced dipole vectors are loaded with p by:
       //  A) The InitConjugateRegion instance prior to the first iteration.
       //  B) The UpdateConjugateRegion instance for subsequent iterations.
       particleMeshEwald.computeInduceDipoleField();
 
       try {
         /*
          * 1) Using the induced dipole field, compute A p_k = [1/alpha - T] p_k
          *   p / alpha  the field that induced the conjugate induced dipoles.
          *   T p        the field due to the conjugate induced dipoles.
          * 2) Compute the step size alpha.
          * 3) Update the residual and induced dipole solution.
          */
         parallelTeam.execute(updateResidualRegion);
       } catch (Exception e) {
         String message = "Exception updating residual during CG iteration.";
         logger.log(Level.SEVERE, message, e);
       }
 
       // Check for convergence.
       previousEps = eps;
       eps = max(updateResidualRegion.getEps(), updateResidualRegion.getEpsCR());
       completedSCFCycles++;
       int nAtoms = atoms.length;
       eps = Constants.ELEC_ANG_TO_DEBYE * sqrt(eps / (double) nAtoms);
       cycleTime += System.nanoTime();
       if (print) {
         sb.append(format(" %4d     %15.10f %7.4f\n", completedSCFCycles, eps, cycleTime * Constants.NS2SEC));
       }
 
       // If the RMS Debye change increases, fail the SCF process.
       if (eps > previousEps) {
         if (sb != null) {
           logger.warning(sb.toString());
         }
         String message = format("SCF convergence failure: (%10.5f > %10.5f)\n", eps, previousEps);
         throw new EnergyException(message);
       }
 
       // The SCF should converge before the max iteration check.
       if (completedSCFCycles >= maxSCFCycles) {
         if (sb != null) {
           logger.warning(sb.toString());
         }
         String message = format("Maximum SCF iterations reached: (%d)\n", completedSCFCycles);
         throw new EnergyException(message);
       }
 
       // Check if the convergence criteria has been achieved.
       if (eps < poleps) {
         done = true;
       } else {
         // Compute the induced field due to the residual using short cut-offs.
         computePreconditioner();
         try {
           /*
            * 1) Compute the dot product of the residual (r) and preconditioner field (z).
            * 2) Compute the step size beta.
            * 3) Update the conjugate search direction (p).
            */
           updateConjugateRegion.previousRDotZ = updateResidualRegion.getRDotZ();
           updateConjugateRegion.previousRDotZCR = updateResidualRegion.getRDotZCR();
           parallelTeam.execute(updateConjugateRegion);
         } catch (Exception e) {
           String message = "Exception updating conjugate search direction during CG iteration.";
           logger.log(Level.SEVERE, message, e);
         }
       }
     }
 
     if (print) {
       sb.append(format(" Direct:                  %7.4f\n", Constants.NS2SEC * directTime));
       startTime = System.nanoTime() - startTime;
       sb.append(format(" Total:                   %7.4f", startTime * Constants.NS2SEC));
       logger.info(sb.toString());
     }
 
     // Find the final induced dipole field.
     particleMeshEwald.computeInduceDipoleField();
 
     return completedSCFCycles;
   }
 
   /**
    * Set the initial Residual r_0 = E_perm - u_0 / alpha + E_u_0.
    */
   private class InitResidualRegion extends ParallelRegion {
 
     private final InitResidualLoop[] initResidualLoops;
 
     public InitResidualRegion(int nt) {
       initResidualLoops = new InitResidualLoop[nt];
     }
 
     @Override
     public void run() throws Exception {
       try {
         int ti = getThreadIndex();
         if (initResidualLoops[ti] == null) {
           initResidualLoops[ti] = new InitResidualLoop();
         }
         int nAtoms = atoms.length;
         execute(0, nAtoms - 1, initResidualLoops[ti]);
       } catch (Exception e) {
         String message =
             "Fatal exception computing the mutual induced dipoles in thread "
                 + getThreadIndex()
                 + "\n";
         logger.log(Level.SEVERE, message, e);
       }
     }
 
     private class InitResidualLoop extends IntegerForLoop {
 
       @Override
       public void run(int lb, int ub) throws Exception {
         for (int i = lb; i <= ub; i++) {
           // Set initial residual to the direct field.
           if (use[i] && polarizability[i] > 0.0) {
             double ipolar = 1.0 / polarizability[i];
             r[0][i] = (directDipole[i][0] - inducedDipole[0][i][0]) * ipolar + field.getX(i);
             r[1][i] = (directDipole[i][1] - inducedDipole[0][i][1]) * ipolar + field.getY(i);
             r[2][i] = (directDipole[i][2] - inducedDipole[0][i][2]) * ipolar + field.getZ(i);
             rCR[0][i] = (directDipoleCR[i][0] - inducedDipoleCR[0][i][0]) * ipolar + fieldCR.getX(i);
             rCR[1][i] = (directDipoleCR[i][1] - inducedDipoleCR[0][i][1]) * ipolar + fieldCR.getY(i);
             rCR[2][i] = (directDipoleCR[i][2] - inducedDipoleCR[0][i][2]) * ipolar + fieldCR.getZ(i);
           } else {
             r[0][i] = 0.0;
             r[1][i] = 0.0;
             r[2][i] = 0.0;
             rCR[0][i] = 0.0;
             rCR[1][i] = 0.0;
             rCR[2][i] = 0.0;
           }
         }
       }
 
       @Override
       public IntegerSchedule schedule() {
         return IntegerSchedule.fixed();
       }
     }
   }
 
   /**
    * Set the initial conjugate direction p_0 = z_0 = M^-1 * r_0.
    * <p>
    * Where M^-1 is the inverse of the preconditioner matrix.
    */
   private class InitConjugateRegion extends ParallelRegion {
 
     private final InitConjugateLoop[] initConjugateLoops;
 
     public InitConjugateRegion(int nt) {
       initConjugateLoops = new InitConjugateLoop[nt];
     }
 
     @Override
     public void run() throws Exception {
       try {
         int ti = getThreadIndex();
         if (initConjugateLoops[ti] == null) {
           initConjugateLoops[ti] = new InitConjugateLoop();
         }
         int nAtoms = atoms.length;
         execute(0, nAtoms - 1, initConjugateLoops[ti]);
       } catch (Exception e) {
         String message =
             "Fatal exception computing the mutual induced dipoles in thread "
                 + getThreadIndex()
                 + "\n";
         logger.log(Level.SEVERE, message, e);
       }
     }
 
     private class InitConjugateLoop extends IntegerForLoop {
 
       @Override
       public void run(int lb, int ub) throws Exception {
 
         for (int i = lb; i <= ub; i++) {
           if (use[i]) {
             // Set initial conjugate vector p (induced dipoles).
             double polar = polarizability[i];
             zpre[0][i] = polar * (field.getX(i) + preconditionerScale * r[0][i]);
             zpre[1][i] = polar * (field.getY(i) + preconditionerScale * r[1][i]);
             zpre[2][i] = polar * (field.getZ(i) + preconditionerScale * r[2][i]);
             zpreCR[0][i] = polar * (fieldCR.getX(i) + preconditionerScale * rCR[0][i]);
             zpreCR[1][i] = polar * (fieldCR.getY(i) + preconditionerScale * rCR[1][i]);
             zpreCR[2][i] = polar * (fieldCR.getZ(i) + preconditionerScale * rCR[2][i]);
             p[0][i] = zpre[0][i];
             p[1][i] = zpre[1][i];
             p[2][i] = zpre[2][i];
             pCR[0][i] = zpreCR[0][i];
             pCR[1][i] = zpreCR[1][i];
             pCR[2][i] = zpreCR[2][i];
 
             // Store the current induced dipoles.
             vec[0][i] = inducedDipole[0][i][0];
             vec[1][i] = inducedDipole[0][i][1];
             vec[2][i] = inducedDipole[0][i][2];
             vecCR[0][i] = inducedDipoleCR[0][i][0];
             vecCR[1][i] = inducedDipoleCR[0][i][1];
             vecCR[2][i] = inducedDipoleCR[0][i][2];
 
             // Load conjugate vector whose field will be computed next.
             inducedDipole[0][i][0] = p[0][i];
             inducedDipole[0][i][1] = p[1][i];
             inducedDipole[0][i][2] = p[2][i];
             inducedDipoleCR[0][i][0] = pCR[0][i];
             inducedDipoleCR[0][i][1] = pCR[1][i];
             inducedDipoleCR[0][i][2] = pCR[2][i];
 
           } else {
             zpre[0][i] = 0.0;
             zpre[1][i] = 0.0;
             zpre[2][i] = 0.0;
             zpreCR[0][i] = 0.0;
             zpreCR[1][i] = 0.0;
             zpreCR[2][i] = 0.0;
             p[0][i] = 0.0;
             p[1][i] = 0.0;
             p[2][i] = 0.0;
             pCR[0][i] = 0.0;
             pCR[1][i] = 0.0;
             pCR[2][i] = 0.0;
             vec[0][i] = 0.0;
             vec[1][i] = 0.0;
             vec[2][i] = 0.0;
             vecCR[0][i] = 0.0;
             vecCR[1][i] = 0.0;
             vecCR[2][i] = 0.0;
             inducedDipole[0][i][0] = 0.0;
             inducedDipole[0][i][1] = 0.0;
             inducedDipole[0][i][2] = 0.0;
             inducedDipoleCR[0][i][0] = 0.0;
             inducedDipoleCR[0][i][1] = 0.0;
             inducedDipoleCR[0][i][2] = 0.0;
           }
         }
       }
 
       @Override
       public IntegerSchedule schedule() {
         return IntegerSchedule.fixed();
       }
     }
   }
 
   /**
    * Update the induced dipoles and residuals.
    */
   private class UpdateResidualRegion extends ParallelRegion {
 
     private final UpdateApLoop[] updateApLoops;
     private final UpdateResidualAndInducedLoop[] updateResidualAndInducedLoops;
     private final SharedDouble pDotApShared;
     private final SharedDouble pDotApCRShared;
     private final SharedDouble rDotZShared;
     private final SharedDouble rDotZCRShared;
     private final SharedDouble epsShared;
     private final SharedDouble epsCRShared;
 
     public UpdateResidualRegion(int nt) {
       updateApLoops = new UpdateApLoop[nt];
       updateResidualAndInducedLoops = new UpdateResidualAndInducedLoop[nt];
       pDotApShared = new SharedDouble();
       pDotApCRShared = new SharedDouble();
       rDotZShared = new SharedDouble();
       rDotZCRShared = new SharedDouble();
       epsShared = new SharedDouble();
       epsCRShared = new SharedDouble();
     }
 
     public double getRDotZ() {
       return rDotZShared.get();
     }
 
     public double getRDotZCR() {
       return rDotZCRShared.get();
     }
 
     public double getEps() {
       return epsShared.get();
     }
 
     public double getEpsCR() {
       return epsCRShared.get();
     }
 
     @Override
     public void run() throws Exception {
       try {
         int ti = getThreadIndex();
         int nAtoms = atoms.length;
         if (updateApLoops[ti] == null) {
           updateApLoops[ti] = new UpdateApLoop();
           updateResidualAndInducedLoops[ti] = new UpdateResidualAndInducedLoop();
         }
         execute(0, nAtoms - 1, updateApLoops[ti]);
         execute(0, nAtoms - 1, updateResidualAndInducedLoops[ti]);
       } catch (Exception e) {
         String message =
             "Fatal exception computing the mutual induced dipoles in thread "
                 + getThreadIndex()
                 + "\n";
         logger.log(Level.SEVERE, message, e);
       }
     }
 
     @Override
     public void start() {
       pDotApShared.set(0.0);
       pDotApCRShared.set(0.0);
       rDotZShared.set(0.0);
       rDotZCRShared.set(0.0);
       epsShared.set(0.0);
       epsCRShared.set(0.0);
     }
 
     private class UpdateApLoop extends IntegerForLoop {
 
       public double pDotAp;
       public double pDotApCR;
       public double rDotZ;
       public double rDotZCR;
 
       @Override
       public void finish() {
         pDotApShared.addAndGet(pDotAp);
         pDotApCRShared.addAndGet(pDotApCR);
         rDotZShared.addAndGet(rDotZ);
         rDotZCRShared.addAndGet(rDotZCR);
       }
 
       @Override
       public void run(int lb, int ub) throws Exception {
         for (int i = lb; i <= ub; i++) {
           if (use[i] && polarizability[i] > 0) {
             double ipolar = 1.0 / polarizability[i];
             // Load induced dipoles from the work arrays.
             inducedDipole[0][i][0] = vec[0][i];
             inducedDipole[0][i][1] = vec[1][i];
             inducedDipole[0][i][2] = vec[2][i];
             inducedDipoleCR[0][i][0] = vecCR[0][i];
             inducedDipoleCR[0][i][1] = vecCR[1][i];
             inducedDipoleCR[0][i][2] = vecCR[2][i];
             // Compute Ap = [1/alpha - T] p
             // p / alpha  the field that induced the conjugate induced dipoles.
             // T p        the field due to the conjugate induced dipoles.
             vec[0][i] = p[0][i] * ipolar - field.getX(i);
             vec[1][i] = p[1][i] * ipolar - field.getY(i);
             vec[2][i] = p[2][i] * ipolar - field.getZ(i);
             vecCR[0][i] = pCR[0][i] * ipolar - fieldCR.getX(i);
             vecCR[1][i] = pCR[1][i] * ipolar - fieldCR.getY(i);
             vecCR[2][i] = pCR[2][i] * ipolar - fieldCR.getZ(i);
           } else {
             inducedDipole[0][i][0] = 0.0;
             inducedDipole[0][i][1] = 0.0;
             inducedDipole[0][i][2] = 0.0;
             inducedDipoleCR[0][i][0] = 0.0;
             inducedDipoleCR[0][i][1] = 0.0;
             inducedDipoleCR[0][i][2] = 0.0;
             vec[0][i] = 0.0;
             vec[1][i] = 0.0;
             vec[2][i] = 0.0;
             vecCR[0][i] = 0.0;
             vecCR[1][i] = 0.0;
             vecCR[2][i] = 0.0;
           }
 
           // Compute dot product of the conjugate vector (p) with Ap (stored in vec).
           pDotAp += p[0][i] * vec[0][i] + p[1][i] * vec[1][i] + p[2][i] * vec[2][i];
           pDotApCR += pCR[0][i] * vecCR[0][i] + pCR[1][i] * vecCR[1][i] + pCR[2][i] * vecCR[2][i];
 
           // Compute dot product of the residual (r) and preconditioner (z).
           rDotZ += r[0][i] * zpre[0][i] + r[1][i] * zpre[1][i] + r[2][i] * zpre[2][i];
           rDotZCR += rCR[0][i] * zpreCR[0][i] + rCR[1][i] * zpreCR[1][i] + rCR[2][i] * zpreCR[2][i];
         }
       }
 
       @Override
       public IntegerSchedule schedule() {
         return IntegerSchedule.fixed();
       }
 
       @Override
       public void start() {
         pDotAp = 0.0;
         pDotApCR = 0.0;
         rDotZ = 0.0;
         rDotZCR = 0.0;
       }
     }
 
     private class UpdateResidualAndInducedLoop extends IntegerForLoop {
 
       double eps;
       double epsCR;
 
       @Override
       public void start() {
         eps = 0.0;
         epsCR = 0.0;
       }
 
       @Override
       public void finish() {
         epsShared.addAndGet(eps);
         epsCRShared.addAndGet(epsCR);
       }
 
       @Override
       public void run(int lb, int ub) throws Exception {
         double alpha = rDotZShared.get();
         if (pDotApShared.get() != 0) {
           alpha /= pDotApShared.get();
         }
         double alphaCR = rDotZCRShared.get();
         if (pDotApCRShared.get() != 0) {
           alphaCR /= pDotApCRShared.get();
         }
         for (int i = lb; i <= ub; i++) {
           if (use[i]) {
             // Update the residual r_k+1 using Ap (stored in vec)
             r[0][i] -= alpha * vec[0][i];
             r[1][i] -= alpha * vec[1][i];
             r[2][i] -= alpha * vec[2][i];
             rCR[0][i] -= alphaCR * vecCR[0][i];
             rCR[1][i] -= alphaCR * vecCR[1][i];
             rCR[2][i] -= alphaCR * vecCR[2][i];
 
             // Update the induced dipoles based on the scaled conjugate vector.
             inducedDipole[0][i][0] += alpha * p[0][i];
             inducedDipole[0][i][1] += alpha * p[1][i];
             inducedDipole[0][i][2] += alpha * p[2][i];
             inducedDipoleCR[0][i][0] += alphaCR * pCR[0][i];
             inducedDipoleCR[0][i][1] += alphaCR * pCR[1][i];
             inducedDipoleCR[0][i][2] += alphaCR * pCR[2][i];
 
             // Sum the square of the residual field.
             eps += r[0][i] * r[0][i] + r[1][i] * r[1][i] + r[2][i] * r[2][i];
             epsCR += rCR[0][i] * rCR[0][i] + rCR[1][i] * rCR[1][i] + rCR[2][i] * rCR[2][i];
           } else {
             r[0][i] = 0.0;
             r[1][i] = 0.0;
             r[2][i] = 0.0;
             rCR[0][i] = 0.0;
             rCR[1][i] = 0.0;
             rCR[2][i] = 0.0;
             inducedDipole[0][i][0] = 0.0;
             inducedDipole[0][i][1] = 0.0;
             inducedDipole[0][i][2] = 0.0;
             inducedDipoleCR[0][i][0] = 0.0;
             inducedDipoleCR[0][i][1] = 0.0;
             inducedDipoleCR[0][i][2] = 0.0;
           }
         }
       }
 
       @Override
       public IntegerSchedule schedule() {
         return IntegerSchedule.fixed();
       }
     }
   }
 
   /**
    * Update the preconditioner and conjugate search direction.
    */
   private class UpdateConjugateRegion extends ParallelRegion {
 
     private final UpdatePreconditionerLoop[] updatePreconditionerLoops;
     private final UpdateConjugateLoop[] updateConjugateLoops;
     private final SharedDouble betaShared;
     private final SharedDouble betaCRShared;
     public double previousRDotZ;
     public double previousRDotZCR;
 
     public UpdateConjugateRegion(int nt) {
       updatePreconditionerLoops = new UpdatePreconditionerLoop[nt];
       updateConjugateLoops = new UpdateConjugateLoop[nt];
       betaShared = new SharedDouble();
       betaCRShared = new SharedDouble();
     }
 
     @Override
     public void run() throws Exception {
       try {
         int ti = getThreadIndex();
         if (updatePreconditionerLoops[ti] == null) {
           updatePreconditionerLoops[ti] = new UpdatePreconditionerLoop();
           updateConjugateLoops[ti] = new UpdateConjugateLoop();
         }
         int nAtoms = atoms.length;
         execute(0, nAtoms - 1, updatePreconditionerLoops[ti]);
         execute(0, nAtoms - 1, updateConjugateLoops[ti]);
       } catch (Exception e) {
         String message =
             "Fatal exception computing the mutual induced dipoles in thread "
                 + getThreadIndex()
                 + "\n";
         logger.log(Level.SEVERE, message, e);
       }
     }
 
     @Override
     public void start() {
       betaShared.set(0.0);
       betaCRShared.set(0.0);
       if (previousRDotZ == 0.0) {
         previousRDotZ = 1.0;
       }
       if (previousRDotZCR == 0.0) {
         previousRDotZCR = 1.0;
       }
     }
 
     private class UpdatePreconditionerLoop extends IntegerForLoop {
 
       public double rDotZ;
       public double rDotZCR;
 
       private final double[] deltaZ = new double[3];
       private final double[] deltaZCR = new double[3];
 
       @Override
       public void finish() {
         betaShared.addAndGet(rDotZ / previousRDotZ);
         betaCRShared.addAndGet(rDotZCR / previousRDotZCR);
       }
 
       @Override
       public void run(int lb, int ub) throws Exception {
         for (int i = lb; i <= ub; i++) {
           if (use[i]) {
             // Save the negative of the current preconditioner z_k.
             deltaZ[0] = -zpre[0][i];
             deltaZ[1] = -zpre[1][i];
             deltaZ[2] = -zpre[2][i];
             deltaZCR[0] = -zpreCR[0][i];
             deltaZCR[1] = -zpreCR[1][i];
             deltaZCR[2] = -zpreCR[2][i];
 
             // Update the preconditioner
             // z_k+1 = M^(-1) r_k+1
             //       = polar * (E_r_k+1 + diagonal scale * r_k+1)
             double polar = polarizability[i];
             zpre[0][i] = polar * (field.getX(i) + preconditionerScale * r[0][i]);
             zpre[1][i] = polar * (field.getY(i) + preconditionerScale * r[1][i]);
             zpre[2][i] = polar * (field.getZ(i) + preconditionerScale * r[2][i]);
             zpreCR[0][i] = polar * (fieldCR.getX(i) + preconditionerScale * rCR[0][i]);
             zpreCR[1][i] = polar * (fieldCR.getY(i) + preconditionerScale * rCR[1][i]);
             zpreCR[2][i] = polar * (fieldCR.getZ(i) + preconditionerScale * rCR[2][i]);
 
             switch (preconditionMode) {
               case FLEXIBLE:
                 // Set work to z_k+1 - z_k
                 deltaZ[0] += zpre[0][i];
                 deltaZ[1] += zpre[1][i];
                 deltaZ[2] += zpre[2][i];
                 deltaZCR[0] += zpreCR[0][i];
                 deltaZCR[1] += zpreCR[1][i];
                 deltaZCR[2] += zpreCR[2][i];
                 // For Flexible, compute the dot product of the residual with the change in preconditioner (z_k+1 - z_k).
                 rDotZ += r[0][i] * deltaZ[0] + r[1][i] * deltaZ[1] + r[2][i] * deltaZ[2];
                 rDotZCR += rCR[0][i] * deltaZCR[0] + rCR[1][i] * deltaZCR[1] + rCR[2][i] * deltaZCR[2];
                 break;
               case STEEPEST_DECENT:
                 // For Steepest-Decent, rDotZ is zero (i.e. Beta is zero).
                 continue;
               default:
               case FLETCHER_REEVES:
                 // For Fletcher-Reeves, compute the dot product of the residual and preconditioner (z_k+1).
                 rDotZ += r[0][i] * zpre[0][i] + r[1][i] * zpre[1][i] + r[2][i] * zpre[2][i];
                 rDotZCR += rCR[0][i] * zpreCR[0][i] + rCR[1][i] * zpreCR[1][i] + rCR[2][i] * zpreCR[2][i];
             }
           } else {
             zpre[0][i] = 0.0;
             zpre[1][i] = 0.0;
             zpre[2][i] = 0.0;
             zpreCR[0][i] = 0.0;
             zpreCR[1][i] = 0.0;
             zpreCR[2][i] = 0.0;
           }
         }
       }
 
       @Override
       public IntegerSchedule schedule() {
         return IntegerSchedule.fixed();
       }
 
       @Override
       public void start() {
         rDotZ = 0.0;
         rDotZCR = 0.0;
       }
     }
 
     private class UpdateConjugateLoop extends IntegerForLoop {
 
       @Override
       public void run(int lb, int ub) throws Exception {
         double beta = betaShared.get();
         double betaCR = betaCRShared.get();
         for (int i = lb; i <= ub; i++) {
           if (use[i]) {
             // Update the conjugate vector.
             p[0][i] = zpre[0][i] + beta * p[0][i];
             p[1][i] = zpre[1][i] + beta * p[1][i];
             p[2][i] = zpre[2][i] + beta * p[2][i];
             pCR[0][i] = zpreCR[0][i] + betaCR * pCR[0][i];
             pCR[1][i] = zpreCR[1][i] + betaCR * pCR[1][i];
             pCR[2][i] = zpreCR[2][i] + betaCR * pCR[2][i];
             // Store induced dipoles.
             vec[0][i] = inducedDipole[0][i][0];
             vec[1][i] = inducedDipole[0][i][1];
             vec[2][i] = inducedDipole[0][i][2];
             vecCR[0][i] = inducedDipoleCR[0][i][0];
             vecCR[1][i] = inducedDipoleCR[0][i][1];
             vecCR[2][i] = inducedDipoleCR[0][i][2];
             // Load the conjugate vector whose field will be computed next.
             inducedDipole[0][i][0] = p[0][i];
             inducedDipole[0][i][1] = p[1][i];
             inducedDipole[0][i][2] = p[2][i];
             inducedDipoleCR[0][i][0] = pCR[0][i];
             inducedDipoleCR[0][i][1] = pCR[1][i];
             inducedDipoleCR[0][i][2] = pCR[2][i];
           } else {
             p[0][i] = 0.0;
             p[1][i] = 0.0;
             p[2][i] = 0.0;
             pCR[0][i] = 0.0;
             pCR[1][i] = 0.0;
             pCR[2][i] = 0.0;
             vec[0][i] = 0.0;
             vec[1][i] = 0.0;
             vec[2][i] = 0.0;
             vecCR[0][i] = 0.0;
             vecCR[1][i] = 0.0;
             vecCR[2][i] = 0.0;
             inducedDipole[0][i][0] = 0.0;
             inducedDipole[0][i][1] = 0.0;
             inducedDipole[0][i][2] = 0.0;
             inducedDipoleCR[0][i][0] = 0.0;
             inducedDipoleCR[0][i][1] = 0.0;
             inducedDipoleCR[0][i][2] = 0.0;
           }
         }
       }
 
       @Override
       public IntegerSchedule schedule() {
         return IntegerSchedule.fixed();
       }
     }
   }
 
   /**
    * Compute the induced field due to the Uind = polarizability * Eresidual.
    */
   private void computePreconditioner() {
     try {
       // Reset the preconditioner field.
       field.reset(parallelTeam);
       fieldCR.reset(parallelTeam);
 
       // Use a special Ewald coefficient for the pre-conditioner.
       double aewaldTemp = ewaldParameters.aewald;
       ewaldParameters.setEwaldParameters(ewaldParameters.off, preconditionerEwald);
       parallelTeam.execute(preconditionerRegion);
       ewaldParameters.setEwaldParameters(ewaldParameters.off, aewaldTemp);
 
       // Reduce the preconditioner field.
       field.reduce(parallelTeam);
       fieldCR.reduce(parallelTeam);
 
       // Scale the pre-conditioner field by the inverse of the dielectric.
       if (dieletric > 1.0) {
         int nAtoms = atoms.length;
         double invDielectric = 1.0 / dieletric;
         for (int i = 0; i < nAtoms; i++) {
           field.scale(0, i, invDielectric);
           fieldCR.scale(0, i, invDielectric);
         }
       }
 
     } catch (Exception e) {
       String message = "Exception computing the induced field for the preconditioner.";
       logger.log(Level.SEVERE, message, e);
     }
   }
 
   /**
    * Evaluate the real space field due to induced dipoles using a short cutoff (~3-4 A).
    */
   private class PreconditionerRegion extends ParallelRegion {
 
     private final InducedPreconditionerFieldLoop[] inducedPreconditionerFieldLoop;
 
     PreconditionerRegion(int threadCount) {
       inducedPreconditionerFieldLoop = new InducedPreconditionerFieldLoop[threadCount];
     }
 
     @Override
     public void run() {
       int threadIndex = getThreadIndex();
       if (inducedPreconditionerFieldLoop[threadIndex] == null) {
         inducedPreconditionerFieldLoop[threadIndex] = new InducedPreconditionerFieldLoop();
       }
       try {
         int nAtoms = atoms.length;
         execute(0, nAtoms - 1, inducedPreconditionerFieldLoop[threadIndex]);
       } catch (Exception e) {
         String message =
             "Fatal exception computing the induced real space field in thread "
                 + getThreadIndex()
                 + "\n";
         logger.log(Level.SEVERE, message, e);
       }
     }
 
     private class InducedPreconditionerFieldLoop extends IntegerForLoop {
 
       private int threadID;
       private double[] x, y, z;
 
       InducedPreconditionerFieldLoop() {
       }
 
       @Override
       public void finish() {
         realSpaceSCFTime[threadID] += System.nanoTime();
       }
 
       @Override
       public void run(int lb, int ub) {
         final double[] dx = new double[3];
         final double[] rk = new double[3];
         final double[] rCRk = new double[3];
         final double[][] transOp = new double[3][3];
         // Loop over a chunk of atoms.
         int[][] lists = preconditionerLists[0];
         int[] counts = preconditionerCounts[0];
         for (int i = lb; i <= ub; i++) {
           if (!use[i]) {
             continue;
           }
           double fx = 0.0;
           double fy = 0.0;
           double fz = 0.0;
           double px = 0.0;
           double py = 0.0;
           double pz = 0.0;
           final double xi = x[i];
           final double yi = y[i];
           final double zi = z[i];
           // Multiply the residue field rCR by the polarizability.
           final double polari = polarizability[i];
           final double uix = polari * r[0][i];
           final double uiy = polari * r[1][i];
           final double uiz = polari * r[2][i];
           final double pix = polari * rCR[0][i];
           final double piy = polari * rCR[1][i];
           final double piz = polari * rCR[2][i];
           final double pdi = ipdamp[i];
           final double pti = thole[i];
           // Loop over the neighbor list.
           final int[] list = lists[i];
           final int npair = counts[i];
           for (int j = 0; j < npair; j++) {
             final int k = list[j];
             if (!use[k]) {
               continue;
             }
             final double pdk = ipdamp[k];
             final double ptk = thole[k];
             dx[0] = x[k] - xi;
             dx[1] = y[k] - yi;
             dx[2] = z[k] - zi;
             final double r2 = crystal.image(dx);
             // Calculate the error function damping terms.
             final double r = sqrt(r2);
             final double rr1 = 1.0 / r;
             final double rr2 = rr1 * rr1;
             final double ralpha = ewaldParameters.aewald * r;
             final double exp2a = exp(-ralpha * ralpha);
             final double bn0 = erfc(ralpha) * rr1;
             final double bn1 = (bn0 + ewaldParameters.an0 * exp2a) * rr2;
             final double bn2 = (3.0 * bn1 + ewaldParameters.an1 * exp2a) * rr2;
             double scale3 = 1.0;
             double scale5 = 1.0;
             double damp = pdi * pdk;
             final double pgamma = min(pti, ptk);
             final double rdamp = r * damp;
             damp = -pgamma * rdamp * rdamp * rdamp;
             if (damp > -50.0) {
               final double expdamp = exp(damp);
               scale3 = 1.0 - expdamp;
               scale5 = 1.0 - expdamp * (1.0 - damp);
             }
             double rr3 = rr1 * rr2;
             double rr5 = 3.0 * rr3 * rr2;
             rr3 *= (1.0 - scale3);
             rr5 *= (1.0 - scale5);
             final double xr = dx[0];
             final double yr = dx[1];
             final double zr = dx[2];
             // Multiply the residue field rCR by the polarizability.
             final double polarK = polarizability[k];
             final double ukx = polarK * PCGSolver.this.r[0][k];
             final double uky = polarK * PCGSolver.this.r[1][k];
             final double ukz = polarK * PCGSolver.this.r[2][k];
             final double ukr = ukx * xr + uky * yr + ukz * zr;
             final double bn2ukr = bn2 * ukr;
             final double fimx = -bn1 * ukx + bn2ukr * xr;
             final double fimy = -bn1 * uky + bn2ukr * yr;
             final double fimz = -bn1 * ukz + bn2ukr * zr;
             final double rr5ukr = rr5 * ukr;
             final double fidx = -rr3 * ukx + rr5ukr * xr;
             final double fidy = -rr3 * uky + rr5ukr * yr;
             final double fidz = -rr3 * ukz + rr5ukr * zr;
             fx += (fimx - fidx);
             fy += (fimy - fidy);
             fz += (fimz - fidz);
             // Multiply the residue field rCR by the polarizability.
             final double pkx = polarK * PCGSolver.this.rCR[0][k];
             final double pky = polarK * PCGSolver.this.rCR[1][k];
             final double pkz = polarK * PCGSolver.this.rCR[2][k];
             final double pkr = pkx * xr + pky * yr + pkz * zr;
             final double bn2pkr = bn2 * pkr;
             final double pimx = -bn1 * pkx + bn2pkr * xr;
             final double pimy = -bn1 * pky + bn2pkr * yr;
             final double pimz = -bn1 * pkz + bn2pkr * zr;
             final double rr5pkr = rr5 * pkr;
             final double pidx = -rr3 * pkx + rr5pkr * xr;
             final double pidy = -rr3 * pky + rr5pkr * yr;
             final double pidz = -rr3 * pkz + rr5pkr * zr;
             px += (pimx - pidx);
             py += (pimy - pidy);
             pz += (pimz - pidz);
             final double uir = uix * xr + uiy * yr + uiz * zr;
             final double bn2uir = bn2 * uir;
             final double fkmx = -bn1 * uix + bn2uir * xr;
             final double fkmy = -bn1 * uiy + bn2uir * yr;
             final double fkmz = -bn1 * uiz + bn2uir * zr;
             final double rr5uir = rr5 * uir;
             final double fkdx = -rr3 * uix + rr5uir * xr;
             final double fkdy = -rr3 * uiy + rr5uir * yr;
             final double fkdz = -rr3 * uiz + rr5uir * zr;
             field.add(threadID, k, fkmx - fkdx, fkmy - fkdy, fkmz - fkdz);
             final double pir = pix * xr + piy * yr + piz * zr;
             final double bn2pir = bn2 * pir;
             final double pkmx = -bn1 * pix + bn2pir * xr;
             final double pkmy = -bn1 * piy + bn2pir * yr;
             final double pkmz = -bn1 * piz + bn2pir * zr;
             final double rr5pir = rr5 * pir;
             final double pkdx = -rr3 * pix + rr5pir * xr;
             final double pkdy = -rr3 * piy + rr5pir * yr;
             final double pkdz = -rr3 * piz + rr5pir * zr;
             fieldCR.add(threadID, k, pkmx - pkdx, pkmy - pkdy, pkmz - pkdz);
           }
           field.add(threadID, i, fx, fy, fz);
           fieldCR.add(threadID, i, px, py, pz);
         }
 
         // Loop over symmetry mates.
         List<SymOp> symOps = crystal.spaceGroup.symOps;
         int nSymm = symOps.size();
         for (int iSymm = 1; iSymm < nSymm; iSymm++) {
           SymOp symOp = crystal.spaceGroup.getSymOp(iSymm);
           crystal.getTransformationOperator(symOp, transOp);
           lists = preconditionerLists[iSymm];
           counts = preconditionerCounts[iSymm];
           final double[] xs = coordinates[iSymm][0];
           final double[] ys = coordinates[iSymm][1];
           final double[] zs = coordinates[iSymm][2];
           // Loop over a chunk of atoms.
           for (int i = lb; i <= ub; i++) {
             if (!use[i]) {
               continue;
             }
             double fx = 0.0;
             double fy = 0.0;
             double fz = 0.0;
             double px = 0.0;
             double py = 0.0;
             double pz = 0.0;
             final double xi = x[i];
             final double yi = y[i];
             final double zi = z[i];
             final double polar = polarizability[i];
             final double uix = polar * PCGSolver.this.r[0][i];
             final double uiy = polar * PCGSolver.this.r[1][i];
             final double uiz = polar * PCGSolver.this.r[2][i];
             final double pix = polar * PCGSolver.this.rCR[0][i];
             final double piy = polar * PCGSolver.this.rCR[1][i];
             final double piz = polar * PCGSolver.this.rCR[2][i];
             final double pdi = ipdamp[i];
             final double pti = thole[i];
             // Loop over the neighbor list.
             final int[] list = lists[i];
             final int npair = counts[i];
             for (int j = 0; j < npair; j++) {
               final int k = list[j];
               if (!use[k]) {
                 continue;
               }
               double selfScale = 1.0;
               if (i == k) {
                 selfScale = 0.5;
               }
               final double pdk = ipdamp[k];
               final double ptk = thole[k];
               dx[0] = xs[k] - xi;
               dx[1] = ys[k] - yi;
               dx[2] = zs[k] - zi;
               final double r2 = crystal.image(dx);
               // Calculate the error function damping terms.
               final double r = sqrt(r2);
               final double rr1 = 1.0 / r;
               final double rr2 = rr1 * rr1;
               final double ralpha = ewaldParameters.aewald * r;
               final double exp2a = exp(-ralpha * ralpha);
               final double bn0 = erfc(ralpha) * rr1;
               final double bn1 = (bn0 + ewaldParameters.an0 * exp2a) * rr2;
               final double bn2 = (3.0 * bn1 + ewaldParameters.an1 * exp2a) * rr2;
               double scale3 = 1.0;
               double scale5 = 1.0;
               double damp = pdi * pdk;
               final double pgamma = min(pti, ptk);
               final double rdamp = r * damp;
               damp = -pgamma * rdamp * rdamp * rdamp;
               if (damp > -50.0) {
                 final double expdamp = exp(damp);
                 scale3 = 1.0 - expdamp;
                 scale5 = 1.0 - expdamp * (1.0 - damp);
               }
               double rr3 = rr1 * rr2;
               double rr5 = 3.0 * rr3 * rr2;
               rr3 *= (1.0 - scale3);
               rr5 *= (1.0 - scale5);
               final double xr = dx[0];
               final double yr = dx[1];
               final double zr = dx[2];
               // Rotate the residual field.
               rk[0] = PCGSolver.this.r[0][k];
               rk[1] = PCGSolver.this.r[1][k];
               rk[2] = PCGSolver.this.r[2][k];
               crystal.applySymRot(rk, rk, symOp);
               rCRk[0] = PCGSolver.this.rCR[0][k];
               rCRk[1] = PCGSolver.this.rCR[1][k];
               rCRk[2] = PCGSolver.this.rCR[2][k];
               crystal.applySymRot(rCRk, rCRk, symOp);
               // Multiply the residue field by the polarizability.
               final double polarK = polarizability[k];
               final double ukx = polarK * rk[0];
               final double uky = polarK * rk[1];
               final double ukz = polarK * rk[2];
               final double pkx = polarK * rCRk[0];
               final double pky = polarK * rCRk[1];
               final double pkz = polarK * rCRk[2];
               final double ukr = ukx * xr + uky * yr + ukz * zr;
               final double bn2ukr = bn2 * ukr;
               final double fimx = -bn1 * ukx + bn2ukr * xr;
               final double fimy = -bn1 * uky + bn2ukr * yr;
               final double fimz = -bn1 * ukz + bn2ukr * zr;
               final double rr5ukr = rr5 * ukr;
               final double fidx = -rr3 * ukx + rr5ukr * xr;
               final double fidy = -rr3 * uky + rr5ukr * yr;
               final double fidz = -rr3 * ukz + rr5ukr * zr;
               fx += selfScale * (fimx - fidx);
               fy += selfScale * (fimy - fidy);
               fz += selfScale * (fimz - fidz);
               final double pkr = pkx * xr + pky * yr + pkz * zr;
               final double bn2pkr = bn2 * pkr;
               final double pimx = -bn1 * pkx + bn2pkr * xr;
               final double pimy = -bn1 * pky + bn2pkr * yr;
               final double pimz = -bn1 * pkz + bn2pkr * zr;
               final double rr5pkr = rr5 * pkr;
               final double pidx = -rr3 * pkx + rr5pkr * xr;
               final double pidy = -rr3 * pky + rr5pkr * yr;
               final double pidz = -rr3 * pkz + rr5pkr * zr;
               px += selfScale * (pimx - pidx);
               py += selfScale * (pimy - pidy);
               pz += selfScale * (pimz - pidz);
               final double uir = uix * xr + uiy * yr + uiz * zr;
               final double bn2uir = bn2 * uir;
               final double fkmx = -bn1 * uix + bn2uir * xr;
               final double fkmy = -bn1 * uiy + bn2uir * yr;
               final double fkmz = -bn1 * uiz + bn2uir * zr;
               final double rr5uir = rr5 * uir;
               final double fkdx = -rr3 * uix + rr5uir * xr;
               final double fkdy = -rr3 * uiy + rr5uir * yr;
               final double fkdz = -rr3 * uiz + rr5uir * zr;
               double xc = selfScale * (fkmx - fkdx);
               double yc = selfScale * (fkmy - fkdy);
               double zc = selfScale * (fkmz - fkdz);
               double fkx = (xc * transOp[0][0] + yc * transOp[1][0] + zc * transOp[2][0]);
               double fky = (xc * transOp[0][1] + yc * transOp[1][1] + zc * transOp[2][1]);
               double fkz = (xc * transOp[0][2] + yc * transOp[1][2] + zc * transOp[2][2]);
               field.add(threadID, k, fkx, fky, fkz);
               final double pir = pix * xr + piy * yr + piz * zr;
               final double bn2pir = bn2 * pir;
               final double pkmx = -bn1 * pix + bn2pir * xr;
               final double pkmy = -bn1 * piy + bn2pir * yr;
               final double pkmz = -bn1 * piz + bn2pir * zr;
               final double rr5pir = rr5 * pir;
               final double pkdx = -rr3 * pix + rr5pir * xr;
               final double pkdy = -rr3 * piy + rr5pir * yr;
               final double pkdz = -rr3 * piz + rr5pir * zr;
               xc = selfScale * (pkmx - pkdx);
               yc = selfScale * (pkmy - pkdy);
               zc = selfScale * (pkmz - pkdz);
               fkx = (xc * transOp[0][0] + yc * transOp[1][0] + zc * transOp[2][0]);
               fky = (xc * transOp[0][1] + yc * transOp[1][1] + zc * transOp[2][1]);
               fkz = (xc * transOp[0][2] + yc * transOp[1][2] + zc * transOp[2][2]);
               fieldCR.add(threadID, k, fkx, fky, fkz);
             }
             field.add(threadID, i, fx, fy, fz);
             fieldCR.add(threadID, i, px, py, pz);
           }
         }
       }
 
       @Override
       public IntegerSchedule schedule() {
         return realSpaceSchedule;
       }
 
       @Override
       public void start() {
         threadID = getThreadIndex();
         realSpaceSCFTime[threadID] -= System.nanoTime();
         x = coordinates[0][0];
         y = coordinates[0][1];
         z = coordinates[0][2];
       }
     }
   }
 }