/* dimer - real space DFT-LSD  */
/* LSD Vxc: J.P. Perdew, A. Zunger; Phys. Rev. B 23 5048 (1981) */
/* coded by Ikeuchi Mitsuru          */
/* ver 0.0.1   2004.12.04            */
/* ver 0.0.2   2004.12.05  bug ( in setVxc() ) fixed */

import java.awt.*;
import java.awt.event.*;
import java.applet.*;

public class dimerLSDPZ extends Applet
  implements MouseListener, MouseMotionListener,
    ItemListener, ActionListener, AdjustmentListener, Runnable {

/* -------------------------------------- set global ------ */

  Choice ch_atom, ch_atom2, cvw, ch_md, ch_noe;
  Button bt_reset, bt_start, bt_stop;
  Scrollbar sc_dist,sc_mixing,sc_broadening;
  Thread th = null;

  Dimension dim;
  Image imgOff;
  Graphics gOff;

  int sleepTime = 30;

  int dispMode = 1;
  int dispObj = 13;
  double ppDistance = 3.0;
  double mixing = 0.2;
  double broadening = 0.001;
  int iterCount = 0;
  int started = 1;
  
  double NOE = 14.0;
  double Znuc = 14.0;
  int Norbit = 20;
  int setVhQ = 0;


  int dgX, dgY, dgXb,dgYb;
  double viewTheta = -15.0*3.14/180.0;
  double viewFai = -72.0*3.14/180.0;
  double dtheta = 0.0*3.14/180.0;
  double pai = 3.1415926536;

  double cosTh = Math.cos(viewTheta); 
  double sinTh = Math.sin(viewTheta);
  double cosFi = Math.cos(viewFai);
  double sinFi = Math.sin(viewFai);


  double t = 0.0;

  double dx = 1.0/4.0;
  double dy = 1.0/4.0;
  double dz = 1.0/4.0;
  double dt = 1.0*(dx*dx);

  int NNx = 64+1;
  int NNy = 64+1;
  int NNz = 64+1;
  int NN = NNx+1; /* max(NNx,NNy,NNz)+1 */
  int NNs = 12;

  double vvUp[][][] = new double[NNx][NNy][NNz];
  double vvDown[][][] = new double[NNx][NNy][NNz];

  double vvext[][][] = new double[NNx][NNy][NNz];
  double vvh[][][] = new double[NNx][NNy][NNz];
  double vvxcUp[][][] = new double[NNx][NNy][NNz];
  double vvxcDown[][][] = new double[NNx][NNy][NNz];

  double rhoUp[][][] = new double[NNx][NNy][NNz];
  double rhoDown[][][] = new double[NNx][NNy][NNz];

  int psis[][] = new int[Norbit][2];
  double sdEnergy[] = new double[Norbit];
  double sdState[][][][] = new double[NNs][NNx][NNy][NNz];
  double occ[] = 
   { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 
     1.0, 1.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0  };

  double nuc[][] = {
    { 6.0, 8.0-2.0 , 8.0 , 8.0  },
    { 8.0, 8.0+1.0 , 8.0 , 8.0  },
    { 0.0, 0.0 , 0.0 , 0.0  }
  };

  int pxBox[] = new int[8];
  int pyBox[] = new int[8];
  int boxp[][] = {
   {0,1},{0,2},{0,4},{1,3},{1,5},{2,3},{2,6},{4,5},{4,6},{3,7},{5,7},{6,7}
  };

  int xpts[] = new int[NN];
  int ypts[] = new int[NN];

/* ----------------------------- applet control ------ */

  public void init() {

    resize(630,360);
    setBackground(Color.white);

    dim = getSize();
    imgOff = createImage(dim.width,dim.height);
    gOff = imgOff.getGraphics();

    ch_atom = new Choice();
    ch_atom.addItem("H");ch_atom.addItem("He");
    ch_atom.addItem("Li");ch_atom.addItem("Be");
    ch_atom.addItem("B");ch_atom.addItem("C");
    ch_atom.addItem("N");ch_atom.addItem("O");
    ch_atom.addItem("F");ch_atom.addItem("Ne");
    ch_atom.addItemListener(this);
    ch_atom.select("C");

    ch_atom2 = new Choice();
    ch_atom2.addItem("H");ch_atom2.addItem("He");
    ch_atom2.addItem("Li");ch_atom2.addItem("Be");
    ch_atom2.addItem("B");ch_atom2.addItem("C");
    ch_atom2.addItem("N");ch_atom2.addItem("O");
    ch_atom2.addItem("F");ch_atom2.addItem("Ne");
    ch_atom2.addItemListener(this);
    ch_atom2.select("O");

    cvw = new Choice();
    cvw.addItem("ph-0");cvw.addItem("ph-1");cvw.addItem("ph-2");
    cvw.addItem("ph-3");cvw.addItem("ph-4");cvw.addItem("ph-5");
    cvw.addItem("ph-6");cvw.addItem("ph-7");cvw.addItem("ph-8");
    cvw.addItem("ph-9");cvw.addItem("ph-10");cvw.addItem("ph-11");
    cvw.addItem("ph-12");cvw.addItem("ph-13");cvw.addItem("ph-14");
    cvw.addItem("ph-15");cvw.addItem("ph-16");cvw.addItem("ph-17");
    cvw.addItem("ph-18");cvw.addItem("ph-19");
    cvw.addItemListener(this);
    cvw.select("ph-13");

    ch_md = new Choice();
    ch_md.addItem("density");ch_md.addItem("phase");ch_md.addItem("ph-grid");
    ch_md.addItem("Vext"); ch_md.addItem("VH"); 
	ch_md.addItem("VxcUp");ch_md.addItem("VxcDown");
	ch_md.addItem("VeffUp");ch_md.addItem("VeffDown");
    ch_md.addItem("rhoUp");ch_md.addItem("rhoDown");
	ch_md.addItem("rho 3D");ch_md.addItem("rho+nuc");
    ch_md.addItemListener(this);
    ch_md.select("phase");

    ch_noe = new Choice();
    ch_noe.addItem("ne=Z-1");ch_noe.addItem("ne=Z-0.5");
    ch_noe.addItem("ne=Z");ch_noe.addItem("ne=Z+0.5");ch_noe.addItem("ne=Z+1");
    ch_noe.addItemListener(this);
    ch_noe.select("ne=Z");

    bt_reset= new Button("reset");
    bt_reset.addActionListener(this);

    bt_start= new Button("start");
    bt_start.addActionListener(this); 

    bt_stop = new Button("stop");
    bt_stop.addActionListener(this);

    
    sc_dist= new Scrollbar(Scrollbar.HORIZONTAL,12,10,4,40);
    sc_dist.addAdjustmentListener(this);

    sc_mixing= new Scrollbar(Scrollbar.HORIZONTAL,20,10,1,100);
    sc_mixing.addAdjustmentListener(this);

    sc_broadening= new Scrollbar(Scrollbar.HORIZONTAL,1,10,1,110);
    sc_broadening.addAdjustmentListener(this);

    addMouseListener(this);  
    addMouseMotionListener(this);

    setLayout(new BorderLayout());
    Panel pnl = new Panel();
    pnl.setLayout(new GridLayout(1,6,5,0));
    pnl.add(ch_atom);
    pnl.add(ch_atom2);
    pnl.add(sc_dist);
    pnl.add(sc_broadening);
/*
    pnl.add(new Label("  "));
*/
    pnl.add(cvw);
    pnl.add(ch_md);
    add(pnl,"North");

    setInitialCondition();
  }

  public void start() {
    if (th == null) {
      th = new Thread(this);
      th.start();
    }
  }

  public void stop() {
    if (th != null) {
      th.stop();
      th = null;
    }
  }

  public void itemStateChanged(ItemEvent ev){
    if (ev.getSource() == ch_atom){
      nuc[0][0] = 1.0 + ch_atom.getSelectedIndex();
      Znuc = nuc[0][0]+nuc[1][0];
      NOE = Znuc;
      iterCount = 0;
      setVhQ = 0;
      setPotential();
      offPaint();
      repaint();
    } else if (ev.getSource() == ch_atom2){
      nuc[1][0] = 1.0 + ch_atom2.getSelectedIndex();
      Znuc = nuc[0][0]+nuc[1][0];
      NOE = Znuc;
      iterCount = 0;
      setVhQ = 0;
      setPotential();
      offPaint();
      repaint();
    } else if (ev.getSource() == ch_noe){
      NOE = Znuc - 1.0 + 0.5*ch_noe.getSelectedIndex();
	  nuc[0][0] = Znuc;
	  iterCount = 0;
	  setVhQ = 0;
	  setPotential();
      offPaint();
      repaint();
    } else if (ev.getSource() == cvw){
      dispObj = cvw.getSelectedIndex();
      offPaint();
      repaint();
    } else if (ev.getSource() == ch_md){
      dispMode = ch_md.getSelectedIndex();
      offPaint();
      repaint();
    }
  }

  public void actionPerformed(ActionEvent ev){
    if(ev.getSource() == bt_reset){ 
      started = -1;
    } else if(ev.getSource() == bt_start){ 
      started = 1;
    } else if(ev.getSource() == bt_stop){
      started = 0;
    }
  }

  public void adjustmentValueChanged(AdjustmentEvent ev){
    if (ev.getSource() == sc_dist) {
      ppDistance = 0.25*sc_dist.getValue();
      nuc[1][1] = nuc[0][1]+ppDistance;
      iterCount = 0;
      setPotential();
    } else if (ev.getSource() == sc_broadening) {
      broadening = 0.001*sc_broadening.getValue();
      setPotential();
    } else if (ev.getSource() == sc_mixing) { 
      mixing = 0.01*(double)(sc_mixing.getValue());
    }
  }

  public void mousePressed(MouseEvent ev){ }
  public void mouseReleased(MouseEvent ev){
    dgXb = 0; dgYb = 0;
    dgX = 0; dgY = 0;
  }
  public void mouseClicked(MouseEvent ev){ }
  public void mouseEntered(MouseEvent ev){ } 
  public void mouseExited (MouseEvent ev){ }

  public void mouseMoved  (MouseEvent ev){ }

  public void mouseDragged(MouseEvent ev){
    dgXb = dgX; dgYb = dgY;
    dgX=ev.getX();
    dgY=ev.getY();
    if (dgXb==0 && dgYb==0) {
      dgXb = dgX; dgYb = dgY;
    }
    viewTheta += 0.5*3.14/180.0*(dgX-dgXb);
    viewFai += 0.5*3.14/180.0*(dgY-dgYb);
    cosTh = Math.cos(viewTheta); 
    sinTh = Math.sin(viewTheta);
    cosFi = Math.cos(viewFai);
    sinFi = Math.sin(viewFai);
  }

  public void run() {
    while (th != null) {
      try {
        timeEvolution();
        offPaint();
        repaint();
        Thread.sleep(sleepTime);
      } catch (InterruptedException e) { }
    }
  }

  public void update(Graphics g) {
    paint(g);
  }

  public void paint(Graphics g) {
    g.drawImage(imgOff,0,0,this);
  }

/* ----------------------------- offPaint -------------------- */

  void offPaint() {
    int i,gb;
    double ev,ek;
    double dens;

    gOff.setColor(Color.white);
    gOff.fillRect(0,0,dim.width,dim.height);

    dens = 800.0;

    if (dispMode==0 || dispMode==1) {

      boxPlot();
      dens3DPlotSD(dens,dispMode,dispObj);
      boxPlot2();

    } else if (dispMode==2) {

      gridFnPlot(sdState[psis[dispObj][0]], NNz/2, 20.0);

    } else if (dispMode==3) {

      gridFnPlot(vvext, NNz/2, 2.0);

    } else if (dispMode==4) {

      gridFnPlot(vvh, NNz/2, 2.0);

    } else if (dispMode==5) {

      gridFnPlot(vvxcUp, NNz/2, 2.0);

    } else if (dispMode==6) {

      gridFnPlot(vvxcDown, NNz/2, 2.0);

    } else if (dispMode==7) {

      gridFnPlot(vvUp, NNz/2, 2.0);

    } else if (dispMode==8) {

      gridFnPlot(vvDown, NNz/2, 2.0);

    } else if (dispMode==9) {

      gridFnPlot(rhoUp, NNz/2, 2.0);

    } else if (dispMode==10) {

      gridFnPlot(rhoDown, NNz/2, 2.0);

    } else if (dispMode==11) {

      boxPlot();
      rho3DPlot(20.0);
      boxPlot2();

    } else if (dispMode==12) {

      boxPlot();
      nuc3DPlot(20.0);
      boxPlot2();

    }

    gOff.setColor(Color.black);
    gOff.drawString("atom R0 ",630/6*0+10,40);
    gOff.drawString("atom R1 ",630/6*1+10,40);
    gOff.drawString("|R0-R1|="+(int)(ppDistance*100.0+0.5)/100.0+" ",630/6*2+10,40);
    gOff.drawString("kT0="+(int)(broadening*1000+0.5)/1000.0+" ",630/6*3+20,40);
    gOff.drawString("orbit,spin"+psis[dispObj][1]+"/2",630/6*4+10,40);
    gOff.drawString("view",630/6*5+20,40);

    gb = 340;
    gOff.setColor(Color.black);
    gOff.drawString("kT="+(float)(levelWidth())+" au",gb,60);
    gOff.drawString("iteration="+iterCount+" ",gb+150,60);

    gOff.drawString("total energy="+(float)totalEnergy()+" au",gb,80);

    gOff.setColor(Color.black);
    gOff.drawString("No. spin  occupation",gb,100);
    gOff.drawString("energy",gb+180,100);
    for (i=0; i<Norbit; i++) {
      gOff.setColor(Color.getHSBColor((float)(0.66-0.65*occ[i]), 0.9f,0.8f));
	  gOff.drawString(""+i+"",gb,120+12*i);
	  if (psis[i][1]==1) {
	    gOff.drawString("up",gb+20,120+12*i);
	  } else {
	    gOff.drawString("down",gb+20,120+12*i);
	  }

      gOff.drawString(" "+(float)(occ[i])+"",gb+70,120+12*i);
      gOff.drawString(" "+(float)(sdEnergy[i])+"",gb+180,120+12*i);
	}
  }

/*------------------------------- plot methods  ------------*/

  void rho3DPlot(double weight) {
    int i,j,k,ix,iy,ir;
    int gbx,gby;
    double cxx,cyy,czz;
    double z,ppx,ppy,ppz;
    double mag,dens,col;

    gbx = 60;
    gby = 80;
    mag = 3.0;
    cxx = mag*(NNx/2.0); 
    cyy = mag*(NNy/2.0);
    czz = mag*(NNz/2.0);

    for (i=1; i<NNx-1; i+=2) {
      for(j=1; j<NNy-1; j +=2) {
        for (k=1; k<NNz-1; k+=2) {

          dens = 10.0*(rhoUp[i][j][k]+rhoDown[i][j][k]);
          ir = (int)(weight*dens+0.5);
          if (ir>0) {
            if (ir>10) {
              ir = 10;
            }
            z = k*mag;
            ppy = cosFi*(j*mag-cyy)+sinFi*(z-czz) + cyy; 
            ppz = -sinFi*(j*mag-cyy)+cosFi*(z-czz) + czz;
            ppx = cosTh*(i*mag-cxx)+sinTh*(ppz-czz) + cxx; 
            ppz = -sinTh*(i*mag-cxx)+cosTh*(ppz-czz) + czz;

            ix = (int)(ppx)+gbx;
            iy = (int)(ppy)+gby;
			
            gOff.setColor(Color.getHSBColor((float)(0.66-0.66*dens), 0.9f,0.9f));
            gOff.fillOval(ix-ir/2,iy-ir/2,ir,ir);
          }
        }
      }
    }
  }

  void nuc3DPlot(double weight) {
    int i,j,k,ix,iy,ir,inuc;
    int gbx,gby;
    double cxx,cyy,czz;
    double z,ppx,ppy,ppz;
    double mag,dens,col;

    gbx = 60;
    gby = 80;
    mag = 3.0;
    cxx = mag*(NNx/2.0); 
    cyy = mag*(NNy/2.0);
    czz = mag*(NNz/2.0);

    for (inuc=0; inuc<20; inuc++) {
      if (nuc[inuc][0]<=0.0) break;
      ir = (int)(nuc[inuc][0]+5);
      i = (int)(nuc[inuc][1]/dx);
	  j = (int)(nuc[inuc][2]/dy);
	  k = (int)(nuc[inuc][3]/dz);
	  z = k*mag;
      ppy = cosFi*(j*mag-cyy)+sinFi*(z-czz) + cyy; 
      ppz = -sinFi*(j*mag-cyy)+cosFi*(z-czz) + czz;
      ppx = cosTh*(i*mag-cxx)+sinTh*(ppz-czz) + cxx; 
      ppz = -sinTh*(i*mag-cxx)+cosTh*(ppz-czz) + czz;
      ix = (int)(ppx)+gbx;
      iy = (int)(ppy)+gby;
      gOff.setColor(Color.getHSBColor(0.01f, 0.9f,0.9f));
      gOff.fillOval(ix-ir/2,iy-ir/2,ir,ir);
    }

    for (i=1; i<NNx-1; i+=2) {
      for(j=1; j<NNy-1; j +=2) {
        for (k=1; k<NNz-1; k+=2) {

          dens = 10.0*(rhoUp[i][j][k]+rhoDown[i][j][k]);
          ir = (int)(weight*dens+0.5);
          if (ir>0) {
            if (ir>1) {
              ir = 1;
            }
            z = k*mag;
            ppy = cosFi*(j*mag-cyy)+sinFi*(z-czz) + cyy; 
            ppz = -sinFi*(j*mag-cyy)+cosFi*(z-czz) + czz;
            ppx = cosTh*(i*mag-cxx)+sinTh*(ppz-czz) + cxx; 
            ppz = -sinTh*(i*mag-cxx)+cosTh*(ppz-czz) + czz;

            ix = (int)(ppx)+gbx;
            iy = (int)(ppy)+gby;
			
            gOff.setColor(Color.getHSBColor(0.6f, 0.9f,0.9f));
            gOff.fillOval(ix-ir/2,iy-ir/2,ir,ir);
          }
        }
      }
    }
  }

  void dens3DPlotSD(double weight,int mode, int istate) {
    int i,j,k,ix,iy,ir;
    int gbx,gby;
    double cxx,cyy,czz;
    double z,ppx,ppy,ppz;
    double mag,dens,col;

    gbx = 60;
    gby = 80;
    mag = 3.0;
    cxx = mag*(NNx/2.0); 
    cyy = mag*(NNy/2.0);
    czz = mag*(NNz/2.0);

    for (i=1; i<NNx-1; i+=2) {
      for(j=1; j<NNy-1; j +=2) {
        for (k=1; k<NNz-1; k+=2) {

          dens = 1.0*sdState[psis[istate][0]][i][j][k]*sdState[psis[istate][0]][i][j][k];
          ir = (int)(weight*dens+0.5);
          if (ir>0) {
            if (ir>10) {
              ir = 10;
            }
            z = k*mag;
            ppy = cosFi*(j*mag-cyy)+sinFi*(z-czz) + cyy; 
            ppz = -sinFi*(j*mag-cyy)+cosFi*(z-czz) + czz;
            ppx = cosTh*(i*mag-cxx)+sinTh*(ppz-czz) + cxx; 
            ppz = -sinTh*(i*mag-cxx)+cosTh*(ppz-czz) + czz;

            ix = (int)(ppx)+gbx;
            iy = (int)(ppy)+gby;
            col = 0.0;
            if (mode==0) {
              col = 0.66 -0.05*dens;
              if (col<0.0) {
                col = 0.0;
              }
            } else if (mode==1) {
              if (sdState[psis[istate][0]][i][j][k]>=0) {
                col = 0.33;
              } else {
                col = 0.01;
              }
            }
			
            gOff.setColor(Color.getHSBColor((float)col, (float)(0.3+0.6*occ[istate]),0.9f));
            gOff.fillOval(ix-ir/2,iy-ir/2,ir,ir);
          }
        }
      }
    }
  }


  void gridFnPlot(double fn[][][], int zPos, double weight) {
    int i,j,k,gbx,gby;
    int cx,cy,cz;
    double z,px,py,pz,sc;
    double ph2;

    cx = NNx/2;
    cy = NNy/2;
    cz = 0;
    sc = 4.0;

    gbx = 30+(int)(cx/sc);
    gby = 20+(int)(cy/sc);
    k = zPos;

    for(j=0; j<NNy; j += 2) {
      for (i=0; i<NNx; i++) { 
        z = weight*fn[i][j][k] + cz;
        py = cosFi*(j-cy)+sinFi*(z-cz) + cy; 
        pz = -sinFi*(j-cy)+cosFi*(z-cz) + cz;
        px = cosTh*(i-cx)+sinTh*(pz-cz) + cx; 
        pz = -sinTh*(i-cx)+cosTh*(pz-cz) + cz;
        xpts[i] = (int)(sc*px)+gbx;
        ypts[i] = (int)(sc*py)+gby;
      }
      for (i=0; i<NNx-1; i++) {
        gOff.setColor(Color.getHSBColor(0.66f,0.6f,0.9f));
        gOff.drawLine(xpts[i],ypts[i],xpts[i+1],ypts[i+1]);
      }
    }

    for(i=0; i<NNx; i += 2) {
      for (j=0; j<NNy; j++) {
        z = weight*fn[i][j][k] + cz;
        py = cosFi*(j-cy)+sinFi*(z-cz) + cy; 
        pz = -sinFi*(j-cy)+cosFi*(z-cz) + cz;
        px = cosTh*(i-cx)+sinTh*(pz-cz) + cx; 
        pz = -sinTh*(i-cx)+cosTh*(pz-cz) + cz;
        xpts[j] = (int)(sc*px)+gbx;
        ypts[j] = (int)(sc*py)+gby;
      }
      for (j=0; j<NNy-1; j++) { 
        gOff.setColor(Color.getHSBColor(0.66f,0.6f,0.9f));
        gOff.drawLine(xpts[j],ypts[j],xpts[j+1],ypts[j+1]);
      }
    }
  }


  void boxPlot() {
    int i,j,k,ip,i1,i2;
    int gbx,gby;
    double cxx,cyy,czz;
    double z,ppx,ppy,ppz;
    double mag,dens;

    gbx = 60;
    gby = 80;
    mag = 3.0;
    cxx = mag*(NNx/2.0); 
    cyy = mag*(NNy/2.0);
    czz = mag*(NNz/2.0);

    ip = 0;
    for (i=0; i<NNx; i+=NNx-1) {
      for(j=0; j<NNy; j+=NNy-1) {
        for (k=0; k<NNz; k+=NNz-1) {
          z = k*mag;
          ppy = cosFi*(j*mag-cyy)+sinFi*(z-czz) + cyy; 
          ppz = -sinFi*(j*mag-cyy)+cosFi*(z-czz) + czz;
          ppx = cosTh*(i*mag-cxx)+sinTh*(ppz-czz) + cxx; 
          ppz = -sinTh*(i*mag-cxx)+cosTh*(ppz-czz) + czz;

          pxBox[ip] = (int)(ppx)+gbx;
          pyBox[ip] = (int)(ppy)+gby;
          ip += 1;
        }
      }
    }
    gOff.setColor(Color.gray);
    for (i=0; i<12; i++) {
      i1= boxp[i][0]; i2= boxp[i][1];
      if (i1==0) {
        gOff.setColor(Color.gray);
        gOff.drawLine(pxBox[i1],pyBox[i1],pxBox[i2],pyBox[i2]);
      }
    }
  }

  void boxPlot2() {
    int i,i1,i2;

    for (i=0; i<12; i++) {
      i1= boxp[i][0]; i2= boxp[i][1];
      if (i1 != 0) {
        gOff.setColor(Color.black);
        gOff.drawLine(pxBox[i1],pyBox[i1],pxBox[i2],pyBox[i2]);
      }
    }
  }

/*-------------------------- statistics ----------*/

  double meanKinetic(double ph[][][]) {
    int i,j,k;
    double p,d2ph,h2;

    h2 = dx*dx;
    p = 0.0;
    for (i=1;i<NNx-1;i++) {
      for (j=1;j<NNy-1;j++) {
        for (k=1;k<NNz-1;k++) {
          d2ph = (ph[i+1][j][k]+ph[i-1][j][k]+ph[i][j+1][k]+ph[i][j-1][k]+ph[i][j][k+1]+ph[i][j][k-1]-6.0*ph[i][j][k])/h2;
          p += ph[i][j][k]*d2ph;
        }
      }
    }
    return ( -0.5*p*dx*dy*dz );
  }

  double meanValue(double ph[][][],double a[][][]) {
    int i,j,k;
    double s;

    s = 0.0;
    for (i=1;i<NNx-1;i++) {
      for (j=1;j<NNy-1;j++) {
        for (k=1;k<NNz-1;k++) {
          s += a[i][j][k]*ph[i][j][k]*ph[i][j][k];
        }
      }
    }
    return ( s*dx*dy*dz );
  }

  double totalEnergy() {
    int i,j,k;
    double x,y,z,s,sei,enn;

    sei = 0.0;
    for (i=0;i<Norbit;i++) {
      if (occ[i]<=0.0) break;
	  sei += occ[i]*sdEnergy[i];
    }

	enn = 0.0;
    for (i=0;i<100;i++) {
	  if (nuc[i][0]<=0.0) break;
      for (j=i+1;j<100;j++) {
	  	if (nuc[j][0]<=0.0) break;
        x = nuc[i][1]-nuc[j][1];
        y = nuc[i][2]-nuc[j][2];
        z = nuc[i][3]-nuc[j][3];
	    sei += nuc[i][0]*nuc[j][0]/Math.sqrt(x*x+y*y+z*z);
	  }
    }

    s = 0.0;
    for (i=1;i<NNx-1;i++) {
      for (j=1;j<NNy-1;j++) {
        for (k=1;k<NNz-1;k++) {
          s += (-0.5*vvh[i][j][k]-0.25*vvxcUp[i][j][k])*rhoUp[i][j][k];
          s += (-0.5*vvh[i][j][k]-0.25*vvxcDown[i][j][k])*rhoDown[i][j][k];
        }
      }
    }
	s = s*dx*dy*dz;
	
    return ( enn+sei+s );
  }

/*-------------------------- set initial condition ----------*/

  void setInitialCondition() {

    t = 0.0;
    iterCount = 0;
    setPotential();

    setPsis(Norbit);

  }

  void setPsis(int npsi) {
    int ie;

    initSD((npsi+1)/2);

    for (ie=0; ie<npsi; ie++) {
      psis[ie][0] = ie/2;
      psis[ie][1] = 1-2*(ie%2); /* set spin */
    }
  }

/* ----------------------------- set potential -------------- */

  void setPotential() {
    int i,j,k,inuc;
    double x0,y0,z0;
    double x,y,z,r,Rc,zn;

    Rc = 0.2;
    for (i=0;i<NNx;i++) {
      for (j=0;j<NNy;j++) {
        for (k=0;k<NNz;k++) {
          x = i*dx;
          y = j*dy;
          z = k*dz;
		  vvext[i][j][k] = 0.0;
		  for (inuc=0;inuc<100;inuc++) {
		    if (nuc[inuc][0]<=0.0) break;
			zn = nuc[inuc][0];
			x0 = nuc[inuc][1]; y0 = nuc[inuc][2]; z0 = nuc[inuc][3];
            r = Math.sqrt((x-x0)*(x-x0)+(y-y0)*(y-y0)+(z-z0)*(z-z0));
            if (r<Rc) {
              vvext[i][j][k] += -zn/Rc*(1.5-0.5*r*r/(Rc*Rc));
            } else {
		      vvext[i][j][k] += -zn/r;
		    }
          }
		  if (setVhQ==0) {
		    vvh[i][j][k] = -(NOE/Znuc)*vvext[i][j][k];
		  }
        }
      }
    }

	setVhQ = 1;
	
    for (i=0;i<NNx;i++) {
      for (j=0;j<NNy;j++) {
        k = 0;
        vvh[i][j][k] = -(NOE/Znuc)*vvext[i][j][k];
        k = NNz-1;
        vvh[i][j][k] = -(NOE/Znuc)*vvext[i][j][k];
      }
    }
    for (i=0;i<NNx;i++) {
      for (k=0;k<NNz;k++) {
        j = 0;
        vvh[i][j][k] = -(NOE/Znuc)*vvext[i][j][k];
        j = NNy-1;
        vvh[i][j][k] = -(NOE/Znuc)*vvext[i][j][k];
      }
    }
    for (j=0;j<NNy;j++) {
      for (k=0;k<NNz;k++) {
        i = 0;
        vvh[i][j][k] = -(NOE/Znuc)*vvext[i][j][k];
        i = NNx-1;
        vvh[i][j][k] = -(NOE/Znuc)*vvext[i][j][k];
      }
    }

  }



/* ----------------------------- timeEvolution -------------- */

  void timeEvolution() {
    int i;

    if (started==-1) {
      t = 0.0;
	  iterCount = 0;
      setInitialCondition();
      started = 0;
    } else if (started==1) {
      iterCount += 1;
      setVeff();
      SD(Norbit, 2, 0.03);
      sortState(Norbit);
      setOcc(Norbit,NOE);
    }
  }

  void sortState(int maxState){
    int ist,iw;
	double w;

    for (ist=maxState-2; ist>=0; ist--) {
      if (sdEnergy[ist]>sdEnergy[ist+1]+0.0001) {
        iw = psis[ist][0]; psis[ist][0]=psis[ist+1][0]; psis[ist+1][0]=iw;
        iw = psis[ist][1]; psis[ist][1]=psis[ist+1][1]; psis[ist+1][1]=iw;
        w = sdEnergy[ist]; sdEnergy[ist]=sdEnergy[ist+1];sdEnergy[ist+1]=w;
      }
    }
  }

/* ----------------------------- occupation --------------------- */

  void setOcc(int maxState, double nElectron) {
    int i;
    double eUpper,eLower,eFermi,ntrial;

    eUpper = sdEnergy[maxState-1]+1.0;
    eLower = sdEnergy[0]-1.0;
    for (i=0;i<maxState;i++) {
	  if(sdEnergy[i]>eUpper) eUpper = sdEnergy[i];
	  if(sdEnergy[i]<eLower) eLower = sdEnergy[i];
    }

    while (eUpper-eLower>1.0e-12) {
      eFermi = (eUpper+eLower)/2.0;
	  ntrial = trialOcc(maxState, eFermi);
	  if (ntrial<nElectron) {
	    eLower = eFermi;
	  } else {
        eUpper = eFermi;
	  }
	}
    eFermi = (eUpper+eLower)/2.0;

    for (i=0;i<maxState;i++) {
      occ[i] = 1.0*FermiDirac(sdEnergy[i], eFermi);
	  if (occ[i]<0.0001) occ[i] = 0.0;
      if (1.0-occ[i]<0.0001) occ[i] = 1.0;
	}

  }

  double trialOcc(int maxState, double eFermi) {
    int i;
    double s;

	s = 0.0;
    for (i=0;i<maxState;i++) {
      s += 1.0*FermiDirac(sdEnergy[i], eFermi);
    }
    return ( s );
  }

  double FermiDirac(double ee, double ef) {
    double et;
    et = levelWidth();
    return ( 1.0/(Math.exp((ee-ef)/et)+1.0) );
  }

  double levelWidth() {
    double kT;

    kT = broadening;
	if (iterCount<30) {
	  kT=0.1;
	} else {
      kT = 0.1-0.002*(iterCount-29);
	  if (kT<broadening) kT = broadening;
	}
	return ( kT );
  }

/* ----------------- effective potential <-- electron density ------- */

  void setVeff() {
    int i,j,k;

    setRho();
    poisson(2);
    setVxc();

    for (i=1;i<NNx-1;i++) {
      for (j=1;j<NNy-1;j++) {
        for (k=1;k<NNz-1;k++) {
          vvUp[i][j][k] = vvext[i][j][k]+vvh[i][j][k]+vvxcUp[i][j][k];
          vvDown[i][j][k] = vvext[i][j][k]+vvh[i][j][k]+vvxcDown[i][j][k];
        }
      }
    }
  }

  void setRho() {
    int i,j,k,ie,ib;

    for (i=1; i<NNx-1; i++) {
      for (j=1; j<NNy-1; j++) {
        for (k=1; k<NNz-1; k++) {
          rhoUp[i][j][k] *= (1.0-mixing);
		  rhoDown[i][j][k] *= (1.0-mixing);
          for (ie=0; ie<Norbit; ie++) {
		    ib = psis[ie][0];
		    if (occ[ie]<=0.0) break;
			if (psis[ie][1]==1) {
              rhoUp[i][j][k] += mixing*occ[ie]*(sdState[ib][i][j][k]*sdState[ib][i][j][k]);
			} else if (psis[ie][1]==-1) {
              rhoDown[i][j][k] += mixing*occ[ie]*(sdState[ib][i][j][k]*sdState[ib][i][j][k]);
			}
          }
        }
      }
    }
  }

  void poisson(int iterMax) {
    int i,j,k,iter;
    double h2,w;

    h2 = 4.0*3.1416*dx*dx;
    w = 0.2;

	for (iter=1; iter<iterMax; iter++) {
	  for (i=1; i<NNx-1; i++) {
        for (j=1; j<NNy-1; j++) {
          for (k=1; k<NNz-1; k++) {
            vvh[i][j][k] = vvh[i][j][k]+w*(vvh[i+1][j][k]+vvh[i-1][j][k]+vvh[i][j+1][k]+vvh[i][j-1][k]+vvh[i][j][k+1]+vvh[i][j][k-1]-6.0*vvh[i][j][k] +h2*(rhoUp[i][j][k]+rhoDown[i][j][k]));
          }
        }
      }
    }
  }

/* LSD Vxc: J.P. Perdew, A. Zunger; Phys. Rev. B 23 5048 (1981) */

  void setVxc() {
    int i,j,k;
    double rh, exc, drh, z, ddz, vxc, dedz;

    drh = 0.01; ddz=0.01;
    for (i=1; i<NNx-1; i++) {
      for (j=1; j<NNy-1; j++) {
        for (k=1; k<NNz-1; k++) {
          rh = rhoUp[i][j][k]+rhoDown[i][j][k]+1.0e-20;
          z = (rhoUp[i][j][k]-rhoDown[i][j][k])/rh;

          exc = epsxc(rh,z);
          vxc = exc + rh*(epsxc(rh+drh,z)-exc)/drh;
          dedz = 0.0;
          if (z+ddz<1.0) {
            dedz = (epsxc(rh,z+ddz)-exc)/ddz;
          } else {
            dedz = (exc-epsxc(rh,z-ddz))/ddz;
          }

          vvxcUp[i][j][k] = vxc+dedz*(1-z);
          vvxcDown[i][j][k] = vxc-dedz*(1+z);
        }
      }
    }
  }

  double epsxc(double rho, double zz) {
    double rh3,rs,eexp,eexf,eecp,eecf,lnrs,excp,excf,sqrtrs,fz;

    rh3 = Math.pow(rho,0.33333333);
    rs = 0.6204/(rh3+1.0e-20);
    eexp = -0.738559*rh3;
    eexf = 1.25992*eexp;
    eecp=0.0;
    eecf=0.0;
    if (rs>=1.0) {
      sqrtrs = Math.sqrt(rs);
      eecp = -0.1423/(1.0+1.0529*sqrtrs+0.3334*rs);
      eecf = -0.0843/(1.0+1.3981*sqrtrs+0.2611*rs);
    } else {
      lnrs = Math.log(rs);
      eecp = 0.0311*lnrs-0.048+0.002*rs*lnrs-0.0116*rs;
      eecf = 0.01555*lnrs-0.0269+0.0007*rs*lnrs-0.0048*rs;
    }
    excp = eexp+eecp;
    excf = eexf+eecf;
    fz = (Math.pow(1+zz,1.33333333)+Math.pow(1-zz,1.33333333)-2.0)/0.519842;
    return ( excp+(excf-excp)*fz );
  }

/* ----------------- Gram-Schmidt --------- */

  void GramSchmidt(int stateMax) {
    int i,j,k,ist,istate;
    double s;

    normalize(sdState[0]);

    for (istate=1; istate<stateMax; istate++) {
      for (ist=0; ist<istate; ist++) {
        if (psis[ist][1]==psis[istate][1]) {
          s = innerProduct(sdState[psis[ist][0]],sdState[psis[istate][0]]);
          for (i=1; i<NNx-1; i++) {
            for (j=1; j<NNy-1; j++) {
              for (k=1; k<NNz-1; k++) {
                sdState[psis[istate][0]][i][j][k] -= s*sdState[psis[ist][0]][i][j][k];
              }
            }
          }
        }
      }
      normalize(sdState[psis[istate][0]]);
    }
  }

  double innerProduct(double f[][][],double g[][][]) {
    int i,j,k;
    double s,dv;

    dv = dx*dy*dz;
    s = 0.0;
    for (i=1; i<NNx-1; i++) {
      for (j=1; j<NNy-1; j++) {
        for (k=1; k<NNz-1; k++) {
          s += f[i][j][k]*g[i][j][k]*dv;
        }
      }
    }
    return ( s );
  }

  void normalize(double ph[][][]) {
    int i,j,k;
    double s,a,dv;

    dv = dx*dy*dz;
    s = 0.0;
    for (i=1; i<NNx-1; i++) {
      for (j=1; j<NNy-1; j++) {
        for (k=1; k<NNz-1; k++) {
          s += ph[i][j][k]*ph[i][j][k]*dv;
        }
      }
    }
    a = Math.sqrt(1.0/s);
    for (i=1; i<NNx-1; i++) {
      for (j=1; j<NNy-1; j++) {
        for (k=1; k<NNz-1; k++) {
          ph[i][j][k] = a*ph[i][j][k];
        }
      }
    }
  }

/* --------------------- steepest descent method -------------- */

  void SD(int stateMax, int iterMax, double dump) {
    int i,ist;

    for (i=0; i<iterMax; i++) {
	  for (ist=0; ist<stateMax; ist++) {
        sdEnergy[ist] = steepestDescent(sdState[psis[ist][0]], psis[ist][1], dump);
      }
	  GramSchmidt(stateMax);
    }
  }

  void initSD(int stateMax) {
    int i,j,k,ist;
    double pai = 3.14159265;

    for (ist=0; ist<stateMax; ist++) {
      for (i=1; i<NNx-1; i++) {
        for (j=1; j<NNy-1; j++) {
          for (k=1; k<NNz-1; k++) {
            sdState[ist][i][j][k] = Math.random()-0.5;
          }
        }
      }
	  normalize(sdState[ist]);
    }
  }

  double steepestDescent(double psi[][][], int spn, double dump) {
    int i,j,k;
    double h2,ei,wk;

    ei = 0.0;
    h2 = 2.0*dx*dx;
	if (spn==1) {
      ei = energyOf(psi,vvUp);
      for (i=1; i<NNx-1; i++) {
        for (j=1; j<NNy-1; j++) {
          for (k=1; k<NNz-1; k++) {
            psi[i][j][k] -= dump*((6.0*psi[i][j][k]-psi[i+1][j][k]-psi[i-1][j][k]-psi[i][j+1][k]-psi[i][j-1][k]-psi[i][j][k+1]-psi[i][j][k-1])/h2 + (vvUp[i][j][k]-ei)*psi[i][j][k]);
          }
        }
      }
      normalize(psi);
	} else if (spn==-1) {
      ei = energyOf(psi,vvDown);
      for (i=1; i<NNx-1; i++) {
        for (j=1; j<NNy-1; j++) {
          for (k=1; k<NNz-1; k++) {
            psi[i][j][k] -= dump*((6.0*psi[i][j][k]-psi[i+1][j][k]-psi[i-1][j][k]-psi[i][j+1][k]-psi[i][j-1][k]-psi[i][j][k+1]-psi[i][j][k-1])/h2 + (vvDown[i][j][k]-ei)*psi[i][j][k]);
          }
        }
      }
      normalize(psi);
	}
    return (ei);
  }

  double energyOf(double psi[][][], double v[][][]) {
    int i,j,k;
    double h2,dv,s,sn;

    h2 = 2.0*dx*dx;
    dv = dx*dy*dz;
    s = 0.0; sn=0.0;
    for (i=1; i<NNx-1; i++) {
      for (j=1; j<NNy-1; j++) {
        for (k=1; k<NNz-1; k++) {
          s += psi[i][j][k]*((6.0*psi[i][j][k]-psi[i+1][j][k]-psi[i-1][j][k]-psi[i][j+1][k]-psi[i][j-1][k]-psi[i][j][k+1]-psi[i][j][k-1])/h2 + v[i][j][k]*psi[i][j][k])*dv;
          sn += psi[i][j][k]*psi[i][j][k]*dv;
        }
      }
    }
    return ( s/sn );
  }

/* ----------------------------- end of applet -------------- */

}