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wdelano |
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#define EXTERN extern
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#include "pcwin.h"
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#include "pcmod.h"
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#include "utility.h"
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// mode
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#define NONE 0
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#define Failure 6
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double energy(void);
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void tncg(int,int,int *,double *,double *, double, double (*)(), void (*)());
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void mqn(int , int, int *,double *,double *, double *, double (*)() );
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void search(int,double *,double *,double *,double *,double,double *,int *,double (*)(),int *);
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void newton2(int, double *,double *,int *, int *, int *, double *);
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void hessian(int, double *, int *, int *, int *,double *);
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void gradient(void);
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double minimiz1(double *, double *);
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void minimize(int natom,int *use,double *x,double *y,double *z);
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double get_total_energy(void);
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double get_total_deriv_x(int i);
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double get_total_deriv_y(int i);
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double get_total_deriv_z(int i);
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struct t_minvar{
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double cappa, stpmin, stpmax, angmax;
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int intmax;
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} minvar;
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EXTERN struct t_minim_control {
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int type, method, field, added_const;
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char added_path[256],added_name[256];
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} minim_control;
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EXTERN struct t_minim_values {
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int iprint, ndc, nconst;
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float dielc;
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} minim_values;
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double scale2;
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// =====================================
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void minimize(int natom,int *use,double *x,double *y,double *z)
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{
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int i,nvar, iter, icount;
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double minimum,grdmin;
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double minimiz1();
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double etot;
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double *xx; // xx[maxvar];
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int method, maxvar;
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maxvar = 3*natom;
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xx = dvector(0,maxvar);
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grdmin = 1.0;
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scale2 = 12.0; // bfgs 12.0
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if (minim_control.method == 1 || minim_control.method == 3 || minim_control.method == 4)
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{
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nvar = 0;
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icount = 0;
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for (i=1; i <= natom; i++)
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{
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if (use[i])
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{
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xx[nvar] = x[i]*scale2;
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nvar++;
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xx[nvar] = y[i]*scale2;
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nvar++;
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xx[nvar] = z[i]*scale2;
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nvar++;
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}
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}
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method = 1;
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grdmin = 0.5;
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if (minim_control.method == 1)
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grdmin = 0.1;
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else
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grdmin = 0.5;
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mqn(nvar,method, &iter,xx, &minimum, &grdmin, minimiz1 );
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}
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if (grdmin > 1.00)
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{
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free_dvector(xx, 0, maxvar);
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return;
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}
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if (minim_control.method == 2 || minim_control.method == 3 || minim_control.method == 4)
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{
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scale2 = 1.0; // tcng
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grdmin = 0.0001;
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nvar = 0;
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icount = 0;
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for (i=1; i <= natom; i++)
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{
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if (use[i])
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{
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xx[nvar] = x[i]*scale2;
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nvar++;
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xx[nvar] = y[i]*scale2;
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nvar++;
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xx[nvar] = z[i]*scale2;
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nvar++;
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}
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}
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tncg(nvar,method,&iter, xx, &minimum, grdmin,minimiz1, newton2);
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nvar = 0;
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for (i=1; i <= natom; i++)
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{
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if (use[i])
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{
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x[i] = xx[nvar]/scale2;
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nvar++;
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y[i] = xx[nvar]/scale2;
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nvar++;
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z[i] = xx[nvar]/scale2;
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nvar++;
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}
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}
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}
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if (minimum < -1000.0)
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{
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etot = energy();
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free_dvector(xx, 0, maxvar);
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return;
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}
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free_dvector(xx, 0, maxvar);
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}
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// ======================================
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void mqn(int nvar,int method,int *iter, double *x, double *minimum, double *grdmin, double (*fgvalue) ())
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{
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int i,ncalls,nerror;
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int niter,period,nstart;
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double fast,slow,epsln,d1temp,d2temp;
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double f,f_old,f_new,f_move;
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double rms,beta,x_move,g_norm,g_rms;
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double gg,gg_old;
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double sg,dg,sd,dd,angle;
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| 145 |
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double *g, *p; // g[maxvar];
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double *x_old, *g_old; // x_old[maxvar],g_old[maxvar];
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double *s, *d; // p[maxvar],s[maxvar],d[maxvar];
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double fctmin;
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int restart, terminate;
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int maxiter, nextiter,status, maxvar;
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| 151 |
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maxvar = 3*natom;
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x_old = dvector(0,maxvar);
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g_old = dvector(0,maxvar);
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g = dvector(0,maxvar);
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p = dvector(0,maxvar);
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s = dvector(0,maxvar);
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d = dvector(0,maxvar);
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ncalls = 0;
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rms = sqrt((float)nvar)/ sqrt(3.0);
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restart = TRUE;
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terminate = FALSE;
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status = 0;
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nerror = 0;
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fctmin = -10000.0;
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maxiter = 1000;
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nextiter = 1;
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fast = 0.5;
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slow = 0.0;
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epsln = 1.0e-16;
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if (nvar > 200)
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period = nvar;
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else
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period = 200;
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minvar.cappa = .1;
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minvar.stpmin = 1.0e-20;
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minvar.stpmax = 5.0;
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minvar.angmax = 100.0;
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minvar.intmax = 5;
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niter = nextiter -1;
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maxiter = niter + maxiter;
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ncalls = ncalls + 1;
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f = fgvalue(x, g); // get function and first deriv at original point
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g_norm = 0.0;
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for (i=0; i < nvar; i++)
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{
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x_old[i] = x[i];
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g_old[i] = g[i];
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g_norm += g[i]*g[i];
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}
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g_norm = sqrt(g_norm);
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f_move = 0.5*minvar.stpmax*g_norm;
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g_rms = g_norm*scale2/rms;
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| 198 |
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| 199 |
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if (niter > maxiter)
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terminate = TRUE;
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if (f < fctmin)
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terminate = TRUE;
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| 203 |
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if (g_rms < *grdmin)
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terminate = TRUE;
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| 206 |
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while ( ! terminate)
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{
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| 208 |
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niter++;
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status = 0;
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| 210 |
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| 211 |
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| 212 |
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if (restart || method == 0)
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{
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| 214 |
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for (i=0; i < nvar; i++)
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| 215 |
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p[i] = -g[i];
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| 216 |
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nstart = niter;
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| 217 |
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restart = FALSE;
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| 218 |
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} else if (method == 1) // BFGS method
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| 219 |
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{
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| 220 |
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sg = 0.0;
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| 221 |
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dg = 0.0;
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| 222 |
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dd = 0.0;
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| 223 |
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sd = 0.0;
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| 224 |
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for (i=0; i < nvar; i++)
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| 225 |
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{
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| 226 |
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sg += s[i]*g[i];
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| 227 |
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dg += d[i]*g[i];
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| 228 |
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dd += d[i]*d[i];
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| 229 |
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sd += s[i]*d[i];
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| 230 |
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}
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| 231 |
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for (i=0; i < nvar; i++)
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| 232 |
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{
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| 233 |
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d1temp = (d[i]*sg + s[i]*dg)/sd;
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| 234 |
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d2temp = (1.0+dd/sd)*(s[i]*sg/sd);
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| 235 |
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p[i] = -g[i] + d1temp - d2temp;
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| 236 |
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}
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| 237 |
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} else if (method == 2) // Fletcher Reeves
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| 238 |
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{
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| 239 |
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gg = 0.0;
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| 240 |
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gg_old = 0.0;
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| 241 |
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for (i=0; i < nvar; i++)
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| 242 |
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{
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| 243 |
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gg += g[i]*g[i];
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| 244 |
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gg_old += g_old[i]*g_old[i];
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| 245 |
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}
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| 246 |
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beta = gg/gg_old;
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| 247 |
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for (i=0; i < nvar; i++)
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| 248 |
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p[i] = -g[i] + beta*p[i];
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| 249 |
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} else if (method == 3) // Polak Ribere
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| 250 |
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{
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| 251 |
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dg = 0.0;
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| 252 |
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gg_old = 0.0;
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| 253 |
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for (i=0; i < nvar; i++)
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| 254 |
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{
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| 255 |
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dg += d[i]*g[i];
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| 256 |
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gg_old += g_old[i]*g_old[i];
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| 257 |
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}
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| 258 |
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beta = dg/gg_old;
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| 259 |
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for (i=0; i < nvar; i++)
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| 260 |
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p[i] = -g[i] + beta*p[i];
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| 261 |
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}
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| 262 |
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| 263 |
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// do a line search
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| 264 |
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f_old = f;
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| 265 |
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search(nvar,&f,g,x,p,f_move,&angle,&ncalls,fgvalue,&status);
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| 266 |
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if (status == Failure)
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| 267 |
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{
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| 268 |
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g_rms = 1000.0;
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| 269 |
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terminate = TRUE;
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| 270 |
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goto L_DONE;
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| 271 |
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}
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| 272 |
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f_new = f;
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| 273 |
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| 274 |
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f_move = f_old - f_new;
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| 275 |
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x_move = 0.0;
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| 276 |
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g_norm = 0.0;
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| 277 |
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for (i=0; i < nvar; i++)
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| 278 |
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{
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| 279 |
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s[i] = x[i] - x_old[i];
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| 280 |
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d[i] = g[i] - g_old[i];
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| 281 |
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x_move += s[i]*s[i];
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| 282 |
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g_norm += g[i]*g[i];
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| 283 |
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x_old[i] = x[i];
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| 284 |
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g_old[i] = g[i];
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| 285 |
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}
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| 286 |
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x_move = sqrt(x_move) / (scale2 * rms);
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| 287 |
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g_norm = sqrt(g_norm);
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| 288 |
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g_rms = g_norm * scale2/rms;
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| 289 |
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| 290 |
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// function increase
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| 291 |
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if (f_move <= 0.0)
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| 292 |
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{
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| 293 |
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// status = Increase;
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| 294 |
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nerror = nerror + 1;
|
| 295 |
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if (nerror == 3)
|
| 296 |
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terminate = TRUE;
|
| 297 |
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else
|
| 298 |
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restart = TRUE;
|
| 299 |
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|
| 300 |
|
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for(i=0; i < nvar; i++)
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| 301 |
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{
|
| 302 |
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x[i] = x_old[i];
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| 303 |
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g[i] = g_old[i];
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| 304 |
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}
|
| 305 |
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}
|
| 306 |
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if (x_move < epsln)
|
| 307 |
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{
|
| 308 |
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nerror++;
|
| 309 |
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if (nerror > 3)
|
| 310 |
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terminate = TRUE;
|
| 311 |
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else
|
| 312 |
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restart = TRUE;
|
| 313 |
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}
|
| 314 |
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// normal termination
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| 315 |
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if (f < fctmin)
|
| 316 |
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{
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| 317 |
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// status = SmallFct;
|
| 318 |
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terminate = TRUE;
|
| 319 |
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}
|
| 320 |
|
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if (g_rms < *grdmin)
|
| 321 |
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{
|
| 322 |
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// status = SmallGrad;
|
| 323 |
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nerror++;
|
| 324 |
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if (nerror > 1)
|
| 325 |
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terminate = TRUE;
|
| 326 |
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else
|
| 327 |
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restart = TRUE;
|
| 328 |
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}
|
| 329 |
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| 330 |
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}
|
| 331 |
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L_DONE:
|
| 332 |
|
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*minimum = f;
|
| 333 |
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*grdmin = g_rms;
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| 334 |
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*iter = niter;
|
| 335 |
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free_dvector(x_old ,0,maxvar);
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| 336 |
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free_dvector(g_old,0,maxvar);
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| 337 |
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free_dvector( g ,0,maxvar);
|
| 338 |
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free_dvector( p ,0,maxvar);
|
| 339 |
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free_dvector( s ,0,maxvar);
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| 340 |
|
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free_dvector( d ,0,maxvar);
|
| 341 |
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}
|
| 342 |
|
|
// ==============================
|
| 343 |
|
|
double minimiz1(double *xx, double *g)
|
| 344 |
|
|
{
|
| 345 |
|
|
int i,nvar;
|
| 346 |
|
|
double e_min;
|
| 347 |
|
|
|
| 348 |
|
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nvar = 0;
|
| 349 |
|
|
for (i = 1; i <= natom; i++)
|
| 350 |
|
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{
|
| 351 |
|
|
if (atom.use[i])
|
| 352 |
|
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{
|
| 353 |
|
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atom.x[i] = xx[nvar]/scale2;
|
| 354 |
|
|
nvar++;
|
| 355 |
|
|
atom.y[i] = xx[nvar]/scale2;
|
| 356 |
|
|
nvar++;
|
| 357 |
|
|
atom.z[i] = xx[nvar]/scale2;
|
| 358 |
|
|
nvar++;
|
| 359 |
|
|
}
|
| 360 |
|
|
}
|
| 361 |
|
|
|
| 362 |
|
|
gradient();
|
| 363 |
|
|
e_min = get_total_energy();
|
| 364 |
|
|
|
| 365 |
|
|
nvar = 0;
|
| 366 |
|
|
for (i=1; i <= natom; i++)
|
| 367 |
|
|
{
|
| 368 |
|
|
if (atom.use[i])
|
| 369 |
|
|
{
|
| 370 |
|
|
xx[nvar] = atom.x[i]*scale2;
|
| 371 |
|
|
g[nvar] = get_total_deriv_x(i)/scale2;
|
| 372 |
|
|
nvar++;
|
| 373 |
|
|
xx[nvar] = atom.y[i]*scale2;
|
| 374 |
|
|
g[nvar] = get_total_deriv_y(i)/scale2;
|
| 375 |
|
|
nvar++;
|
| 376 |
|
|
xx[nvar] = atom.z[i]*scale2;
|
| 377 |
|
|
g[nvar] = get_total_deriv_z(i)/scale2;
|
| 378 |
|
|
nvar++;
|
| 379 |
|
|
}
|
| 380 |
|
|
}
|
| 381 |
|
|
return(e_min);
|
| 382 |
|
|
}
|
| 383 |
|
|
// =====================
|
| 384 |
|
|
void newton2(int mode, double *xx,double *h,int *hinit,
|
| 385 |
|
|
int *hstop, int *hindex, double *hdiag)
|
| 386 |
|
|
{
|
| 387 |
|
|
int i,j,k,nvar, maxvar, nuse, maxhess;
|
| 388 |
|
|
int *hvar, *huse; // hvar[maxvar],huse[maxvar];
|
| 389 |
|
|
|
| 390 |
|
|
if (mode == NONE)
|
| 391 |
|
|
return;
|
| 392 |
|
|
|
| 393 |
|
|
maxvar = 3*natom;
|
| 394 |
|
|
hvar = ivector(0,maxvar);
|
| 395 |
|
|
huse = ivector(0,maxvar);
|
| 396 |
|
|
|
| 397 |
|
|
nvar = 0;
|
| 398 |
|
|
nuse = TRUE;
|
| 399 |
|
|
for (i=1; i <= natom; i++)
|
| 400 |
|
|
{
|
| 401 |
|
|
if (atom.use[i])
|
| 402 |
|
|
{
|
| 403 |
|
|
atom.x[i] = xx[nvar];
|
| 404 |
|
|
nvar++;
|
| 405 |
|
|
atom.y[i] = xx[nvar];
|
| 406 |
|
|
nvar++;
|
| 407 |
|
|
atom.z[i] = xx[nvar];
|
| 408 |
|
|
nvar++;
|
| 409 |
|
|
} else
|
| 410 |
|
|
nuse = FALSE;
|
| 411 |
|
|
}
|
| 412 |
|
|
|
| 413 |
|
|
if (natom < 300)
|
| 414 |
|
|
maxhess = (3*natom*(3*natom-1))/2;
|
| 415 |
|
|
else if (natom < 800)
|
| 416 |
|
|
maxhess = (3*natom*(3*natom-1))/3;
|
| 417 |
|
|
else
|
| 418 |
|
|
maxhess = (3*natom*(3*natom-1))/20;
|
| 419 |
|
|
|
| 420 |
|
|
hessian(maxhess, h,hinit,hstop,hindex,hdiag);
|
| 421 |
|
|
|
| 422 |
|
|
nvar = 0;
|
| 423 |
|
|
if (nuse == FALSE)
|
| 424 |
|
|
{
|
| 425 |
|
|
for (i=1; i <= natom; i++)
|
| 426 |
|
|
{
|
| 427 |
|
|
k = 3*(i-1);
|
| 428 |
|
|
if (atom.use[i])
|
| 429 |
|
|
{
|
| 430 |
|
|
for (j=0; j < 3; j++)
|
| 431 |
|
|
{
|
| 432 |
|
|
hvar[nvar] = j+k;
|
| 433 |
|
|
huse[j+k] = nvar;
|
| 434 |
|
|
nvar++;
|
| 435 |
|
|
}
|
| 436 |
|
|
} else
|
| 437 |
|
|
{
|
| 438 |
|
|
for (j=0; j < 3; j++)
|
| 439 |
|
|
huse[j+k] = 0;
|
| 440 |
|
|
}
|
| 441 |
|
|
}
|
| 442 |
|
|
for (i=0; i < nvar; i++)
|
| 443 |
|
|
{
|
| 444 |
|
|
k = hvar[i];
|
| 445 |
|
|
hinit[i] = hinit[k];
|
| 446 |
|
|
hstop[i] = hstop[k];
|
| 447 |
|
|
hdiag[i] = hdiag[k];
|
| 448 |
|
|
for (j=hinit[i]; j < hstop[i]; j++)
|
| 449 |
|
|
hindex[j] = huse[hindex[j]];
|
| 450 |
|
|
}
|
| 451 |
|
|
}
|
| 452 |
|
|
//
|
| 453 |
|
|
nvar = 0;
|
| 454 |
|
|
for (i=1; i <= natom; i++)
|
| 455 |
|
|
{
|
| 456 |
|
|
if (atom.use[i])
|
| 457 |
|
|
{
|
| 458 |
|
|
xx[nvar] = atom.x[i];
|
| 459 |
|
|
nvar++;
|
| 460 |
|
|
xx[nvar] = atom.y[i];
|
| 461 |
|
|
nvar++;
|
| 462 |
|
|
xx[nvar] = atom.z[i];
|
| 463 |
|
|
nvar++;
|
| 464 |
|
|
}
|
| 465 |
|
|
}
|
| 466 |
|
|
free_ivector(hvar ,0,maxvar);
|
| 467 |
|
|
free_ivector(huse ,0,maxvar);
|
| 468 |
|
|
|
| 469 |
|
|
}
|
| 470 |
|
|
|
| 471 |
|
|
|
| 472 |
|
|
|
