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#define EXTERN extern |
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|
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#include "pcwin.h" |
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#include "pcmod.h" |
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|
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#include "energies.h" |
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#include "utility.h" |
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#include "derivs.h" |
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|
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// mode |
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#define NONE 0 |
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#define Failure 6 |
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|
| 14 |
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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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double minimize1(double *, double *); |
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void search(int,double *,double *,double *,double *,double,double *,int *,double (*)(),int *); |
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double newton1(double *, double *); |
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void newton2(int, double *,double *,int *, int *, int *, double *); |
| 21 |
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void hessian(int, double *, int *, int *, int *,double *); |
| 22 |
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void gradient(void); |
| 23 |
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void minimize(void); |
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double minimiz1(double *, double *); |
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|
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struct t_minvar{ |
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double cappa, stpmin, stpmax, angmax; |
| 28 |
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int intmax; |
| 29 |
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} minvar; |
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|
| 31 |
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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]; |
| 34 |
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} minim_control; |
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|
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EXTERN struct t_minim_values { |
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int iprint, ndc, nconst; |
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float dielc; |
| 39 |
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} minim_values; |
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|
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double scale2; |
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|
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void minimize() |
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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(), newton1(); |
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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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|
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maxvar = 3*natom; |
| 53 |
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xx = dvector(0,maxvar); |
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|
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grdmin = 1.0; |
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scale2 = 12.0; // bfgs 12.0 |
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|
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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; |
| 62 |
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for (i=1; i <= natom; i++) |
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{ |
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if (atom[i].use) |
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{ |
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xx[nvar] = atom[i].x*scale2; |
| 67 |
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nvar++; |
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xx[nvar] = atom[i].y*scale2; |
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nvar++; |
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xx[nvar] = atom[i].z*scale2; |
| 71 |
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nvar++; |
| 72 |
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} |
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} |
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|
| 75 |
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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 |
| 80 |
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grdmin = 0.5; |
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|
| 82 |
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mqn(nvar,method, &iter,xx, &minimum, &grdmin, minimiz1 ); |
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|
| 84 |
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} |
| 85 |
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if (grdmin > 1.00) |
| 86 |
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{ |
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free_dvector(xx, 0, maxvar); |
| 88 |
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return; |
| 89 |
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} |
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if (minim_control.method == 2 || minim_control.method == 3 || minim_control.method == 4) |
| 91 |
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{ |
| 92 |
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scale2 = 1.0; // tcng |
| 93 |
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grdmin = 0.0001; |
| 94 |
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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 (atom[i].use) |
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{ |
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xx[nvar] = atom[i].x*scale2; |
| 101 |
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nvar++; |
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xx[nvar] = atom[i].y*scale2; |
| 103 |
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nvar++; |
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xx[nvar] = atom[i].z*scale2; |
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nvar++; |
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} |
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} |
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|
| 109 |
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tncg(nvar,method,&iter, xx, &minimum, grdmin,newton1, newton2); |
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|
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|
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nvar = 0; |
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for (i=1; i <= natom; i++) |
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{ |
| 115 |
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if (atom[i].use) |
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{ |
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atom[i].x = xx[nvar]/scale2; |
| 118 |
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nvar++; |
| 119 |
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atom[i].y = xx[nvar]/scale2; |
| 120 |
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nvar++; |
| 121 |
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atom[i].z = xx[nvar]/scale2; |
| 122 |
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nvar++; |
| 123 |
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} |
| 124 |
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} |
| 125 |
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} |
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|
| 127 |
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if (minimum < -1000.0) |
| 128 |
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{ |
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|
| 130 |
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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); |
| 135 |
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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) ()) |
| 138 |
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{ |
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int i,ncalls,nerror; |
| 140 |
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int niter,period,nstart; |
| 141 |
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double fast,slow,epsln,d1temp,d2temp; |
| 142 |
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double f,f_old,f_new,f_move; |
| 143 |
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double rms,beta,x_move,g_norm,g_rms; |
| 144 |
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double gg,gg_old; |
| 145 |
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double sg,dg,sd,dd,angle; |
| 146 |
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double *g, *p; // g[maxvar]; |
| 147 |
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double *x_old, *g_old; // x_old[maxvar],g_old[maxvar]; |
| 148 |
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double *s, *d; // p[maxvar],s[maxvar],d[maxvar]; |
| 149 |
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double fctmin; |
| 150 |
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int restart, terminate; |
| 151 |
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int maxiter, nextiter,status, maxvar; |
| 152 |
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|
| 153 |
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maxvar = 3*natom; |
| 154 |
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x_old = dvector(0,maxvar); |
| 155 |
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g_old = dvector(0,maxvar); |
| 156 |
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g = dvector(0,maxvar); |
| 157 |
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p = dvector(0,maxvar); |
| 158 |
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s = dvector(0,maxvar); |
| 159 |
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d = dvector(0,maxvar); |
| 160 |
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|
| 161 |
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ncalls = 0; |
| 162 |
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rms = sqrt((float)nvar)/ sqrt(3.0); |
| 163 |
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restart = TRUE; |
| 164 |
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terminate = FALSE; |
| 165 |
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status = 0; |
| 166 |
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nerror = 0; |
| 167 |
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|
| 168 |
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fctmin = -10000.0; |
| 169 |
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maxiter = 1000; |
| 170 |
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nextiter = 1; |
| 171 |
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fast = 0.5; |
| 172 |
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slow = 0.0; |
| 173 |
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epsln = 1.0e-16; |
| 174 |
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if (nvar > 200) |
| 175 |
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period = nvar; |
| 176 |
< |
else |
| 177 |
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period = 200; |
| 178 |
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minvar.cappa = .1; |
| 179 |
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minvar.stpmin = 1.0e-20; |
| 180 |
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minvar.stpmax = 5.0; |
| 181 |
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minvar.angmax = 100.0; |
| 182 |
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minvar.intmax = 5; |
| 183 |
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|
| 184 |
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niter = nextiter -1; |
| 185 |
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maxiter = niter + maxiter; |
| 186 |
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ncalls = ncalls + 1; |
| 187 |
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f = fgvalue(x, g); // get function and first deriv at original point |
| 188 |
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g_norm = 0.0; |
| 189 |
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for (i=0; i < nvar; i++) |
| 190 |
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{ |
| 191 |
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x_old[i] = x[i]; |
| 192 |
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g_old[i] = g[i]; |
| 193 |
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g_norm += g[i]*g[i]; |
| 194 |
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} |
| 195 |
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g_norm = sqrt(g_norm); |
| 196 |
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f_move = 0.5*minvar.stpmax*g_norm; |
| 197 |
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g_rms = g_norm*scale2/rms; |
| 198 |
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|
| 199 |
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|
| 200 |
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if (niter > maxiter) |
| 201 |
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terminate = TRUE; |
| 202 |
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if (f < fctmin) |
| 203 |
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terminate = TRUE; |
| 204 |
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if (g_rms < *grdmin) |
| 205 |
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terminate = TRUE; |
| 206 |
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|
| 207 |
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while ( ! terminate) |
| 208 |
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{ |
| 209 |
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niter++; |
| 210 |
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status = 0; |
| 211 |
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|
| 212 |
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|
| 213 |
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if (restart || method == 0) |
| 214 |
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{ |
| 215 |
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for (i=0; i < nvar; i++) |
| 216 |
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p[i] = -g[i]; |
| 217 |
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nstart = niter; |
| 218 |
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restart = FALSE; |
| 219 |
< |
} else if (method == 1) // BFGS method |
| 220 |
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{ |
| 221 |
< |
sg = 0.0; |
| 222 |
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dg = 0.0; |
| 223 |
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dd = 0.0; |
| 224 |
< |
sd = 0.0; |
| 225 |
< |
for (i=0; i < nvar; i++) |
| 226 |
< |
{ |
| 227 |
< |
sg += s[i]*g[i]; |
| 228 |
< |
dg += d[i]*g[i]; |
| 229 |
< |
dd += d[i]*d[i]; |
| 230 |
< |
sd += s[i]*d[i]; |
| 231 |
< |
} |
| 232 |
< |
for (i=0; i < nvar; i++) |
| 233 |
< |
{ |
| 234 |
< |
d1temp = (d[i]*sg + s[i]*dg)/sd; |
| 235 |
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d2temp = (1.0+dd/sd)*(s[i]*sg/sd); |
| 236 |
< |
p[i] = -g[i] + d1temp - d2temp; |
| 237 |
< |
} |
| 238 |
< |
} else if (method == 2) // Fletcher Reeves |
| 239 |
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{ |
| 240 |
< |
gg = 0.0; |
| 241 |
< |
gg_old = 0.0; |
| 242 |
< |
for (i=0; i < nvar; i++) |
| 243 |
< |
{ |
| 244 |
< |
gg += g[i]*g[i]; |
| 245 |
< |
gg_old += g_old[i]*g_old[i]; |
| 246 |
< |
} |
| 247 |
< |
beta = gg/gg_old; |
| 248 |
< |
for (i=0; i < nvar; i++) |
| 249 |
< |
p[i] = -g[i] + beta*p[i]; |
| 250 |
< |
} else if (method == 3) // Polak Ribere |
| 251 |
< |
{ |
| 252 |
< |
dg = 0.0; |
| 253 |
< |
gg_old = 0.0; |
| 254 |
< |
for (i=0; i < nvar; i++) |
| 255 |
< |
{ |
| 256 |
< |
dg += d[i]*g[i]; |
| 257 |
< |
gg_old += g_old[i]*g_old[i]; |
| 258 |
< |
} |
| 259 |
< |
beta = dg/gg_old; |
| 260 |
< |
for (i=0; i < nvar; i++) |
| 261 |
< |
p[i] = -g[i] + beta*p[i]; |
| 262 |
< |
} |
| 263 |
< |
|
| 264 |
< |
// do a line search |
| 265 |
< |
f_old = f; |
| 266 |
< |
search(nvar,&f,g,x,p,f_move,&angle,&ncalls,fgvalue,&status); |
| 267 |
< |
if (status == Failure) |
| 268 |
< |
{ |
| 269 |
< |
g_rms = 1000.0; |
| 270 |
< |
terminate = TRUE; |
| 271 |
< |
goto L_DONE; |
| 272 |
< |
} |
| 273 |
< |
f_new = f; |
| 274 |
< |
|
| 275 |
< |
f_move = f_old - f_new; |
| 276 |
< |
x_move = 0.0; |
| 277 |
< |
g_norm = 0.0; |
| 278 |
< |
for (i=0; i < nvar; i++) |
| 279 |
< |
{ |
| 280 |
< |
s[i] = x[i] - x_old[i]; |
| 281 |
< |
d[i] = g[i] - g_old[i]; |
| 282 |
< |
x_move += s[i]*s[i]; |
| 283 |
< |
g_norm += g[i]*g[i]; |
| 284 |
< |
x_old[i] = x[i]; |
| 285 |
< |
g_old[i] = g[i]; |
| 286 |
< |
} |
| 287 |
< |
x_move = sqrt(x_move) / (scale2 * rms); |
| 288 |
< |
g_norm = sqrt(g_norm); |
| 289 |
< |
g_rms = g_norm * scale2/rms; |
| 290 |
< |
|
| 291 |
< |
// function increase |
| 292 |
< |
if (f_move <= 0.0) |
| 293 |
< |
{ |
| 294 |
< |
// status = Increase; |
| 295 |
< |
nerror = nerror + 1; |
| 296 |
< |
if (nerror == 3) |
| 297 |
< |
terminate = TRUE; |
| 298 |
< |
else |
| 299 |
< |
restart = TRUE; |
| 300 |
< |
|
| 301 |
< |
for(i=0; i < nvar; i++) |
| 302 |
< |
{ |
| 303 |
< |
x[i] = x_old[i]; |
| 304 |
< |
g[i] = g_old[i]; |
| 305 |
< |
} |
| 306 |
< |
} |
| 307 |
< |
if (x_move < epsln) |
| 308 |
< |
{ |
| 309 |
< |
nerror++; |
| 310 |
< |
if (nerror > 3) |
| 311 |
< |
terminate = TRUE; |
| 312 |
< |
else |
| 313 |
< |
restart = TRUE; |
| 314 |
< |
} |
| 315 |
< |
// normal termination |
| 316 |
< |
if (f < fctmin) |
| 317 |
< |
{ |
| 318 |
< |
// status = SmallFct; |
| 319 |
< |
terminate = TRUE; |
| 320 |
< |
} |
| 321 |
< |
if (g_rms < *grdmin) |
| 322 |
< |
{ |
| 323 |
< |
// status = SmallGrad; |
| 324 |
< |
nerror++; |
| 325 |
< |
if (nerror > 1) |
| 326 |
< |
terminate = TRUE; |
| 327 |
< |
else |
| 328 |
< |
restart = TRUE; |
| 329 |
< |
} |
| 330 |
< |
|
| 331 |
< |
} |
| 332 |
< |
L_DONE: |
| 333 |
< |
*minimum = f; |
| 334 |
< |
*grdmin = g_rms; |
| 335 |
< |
*iter = niter; |
| 336 |
< |
free_dvector(x_old ,0,maxvar); |
| 337 |
< |
free_dvector(g_old,0,maxvar); |
| 338 |
< |
free_dvector( g ,0,maxvar); |
| 339 |
< |
free_dvector( p ,0,maxvar); |
| 340 |
< |
free_dvector( s ,0,maxvar); |
| 341 |
< |
free_dvector( d ,0,maxvar); |
| 342 |
< |
} |
| 343 |
< |
|
| 344 |
< |
double minimiz1(double *xx, double *g) |
| 345 |
< |
{ |
| 346 |
< |
int i,nvar; |
| 347 |
< |
double e_min; |
| 348 |
< |
|
| 349 |
< |
nvar = 0; |
| 350 |
< |
for (i = 1; i <= natom; i++) |
| 351 |
< |
{ |
| 352 |
< |
if (atom[i].use) |
| 353 |
< |
{ |
| 354 |
< |
atom[i].x = xx[nvar]/scale2; |
| 355 |
< |
nvar++; |
| 356 |
< |
atom[i].y = xx[nvar]/scale2; |
| 357 |
< |
nvar++; |
| 358 |
< |
atom[i].z = xx[nvar]/scale2; |
| 359 |
< |
nvar++; |
| 360 |
< |
} |
| 361 |
< |
} |
| 362 |
< |
|
| 363 |
< |
gradient(); |
| 364 |
< |
e_min = energies.total; |
| 365 |
< |
|
| 366 |
< |
nvar = 0; |
| 367 |
< |
for (i=1; i <= natom; i++) |
| 368 |
< |
{ |
| 369 |
< |
if (atom[i].use) |
| 370 |
< |
{ |
| 371 |
< |
xx[nvar] = atom[i].x*scale2; |
| 372 |
< |
g[nvar] = deriv.d1[i][0]/scale2; |
| 373 |
< |
nvar++; |
| 374 |
< |
xx[nvar] = atom[i].y*scale2; |
| 375 |
< |
g[nvar] = deriv.d1[i][1]/scale2; |
| 376 |
< |
nvar++; |
| 377 |
< |
xx[nvar] = atom[i].z*scale2; |
| 378 |
< |
g[nvar] = deriv.d1[i][2]/scale2; |
| 379 |
< |
nvar++; |
| 380 |
< |
} |
| 381 |
< |
} |
| 382 |
< |
return(e_min); |
| 383 |
< |
} |
| 384 |
< |
|
| 385 |
< |
double newton1(double *xx, double *g) |
| 386 |
< |
{ |
| 387 |
< |
int i, nvar; |
| 388 |
< |
double e; |
| 389 |
< |
|
| 390 |
< |
nvar = 0; |
| 391 |
< |
for (i=1; i <= natom; i++) |
| 392 |
< |
{ |
| 393 |
< |
if (atom[i].use) |
| 394 |
< |
{ |
| 395 |
< |
atom[i].x = xx[nvar]; |
| 396 |
< |
nvar++; |
| 397 |
< |
atom[i].y = xx[nvar]; |
| 398 |
< |
nvar++; |
| 399 |
< |
atom[i].z = xx[nvar]; |
| 400 |
< |
nvar++; |
| 401 |
< |
} |
| 402 |
< |
} |
| 403 |
< |
|
| 404 |
< |
gradient(); |
| 405 |
< |
e = energies.total; |
| 406 |
< |
|
| 407 |
< |
nvar = 0; |
| 408 |
< |
for (i=1; i <= natom; i++) |
| 409 |
< |
{ |
| 410 |
< |
if (atom[i].use) |
| 411 |
< |
{ |
| 412 |
< |
xx[nvar] = atom[i].x; |
| 413 |
< |
g[nvar] = deriv.d1[i][0]; |
| 414 |
< |
nvar++; |
| 415 |
< |
xx[nvar] = atom[i].y; |
| 416 |
< |
g[nvar] = deriv.d1[i][1]; |
| 417 |
< |
nvar++; |
| 418 |
< |
xx[nvar] = atom[i].z; |
| 419 |
< |
g[nvar] = deriv.d1[i][2]; |
| 420 |
< |
nvar++; |
| 421 |
< |
} |
| 422 |
< |
} |
| 423 |
< |
return(e); |
| 424 |
< |
} |
| 425 |
< |
|
| 426 |
< |
void newton2(int mode, double *xx,double *h,int *hinit, |
| 427 |
< |
int *hstop, int *hindex, double *hdiag) |
| 428 |
< |
{ |
| 429 |
< |
int i,j,k,nvar, maxvar, nuse, maxhess; |
| 430 |
< |
int *hvar, *huse; // hvar[maxvar],huse[maxvar]; |
| 431 |
< |
|
| 432 |
< |
if (mode == NONE) |
| 433 |
< |
return; |
| 434 |
< |
|
| 435 |
< |
maxvar = 3*natom; |
| 436 |
< |
hvar = ivector(0,maxvar); |
| 437 |
< |
huse = ivector(0,maxvar); |
| 438 |
< |
|
| 439 |
< |
nvar = 0; |
| 440 |
< |
nuse = TRUE; |
| 441 |
< |
for (i=1; i <= natom; i++) |
| 442 |
< |
{ |
| 443 |
< |
if (atom[i].use) |
| 444 |
< |
{ |
| 445 |
< |
atom[i].x = xx[nvar]; |
| 446 |
< |
nvar++; |
| 447 |
< |
atom[i].y = xx[nvar]; |
| 448 |
< |
nvar++; |
| 449 |
< |
atom[i].z = xx[nvar]; |
| 450 |
< |
nvar++; |
| 451 |
< |
} else |
| 452 |
< |
nuse = FALSE; |
| 453 |
< |
} |
| 454 |
< |
|
| 455 |
< |
if (natom < 300) |
| 456 |
< |
maxhess = (3*natom*(3*natom-1))/2; |
| 457 |
< |
else if (natom < 800) |
| 458 |
< |
maxhess = (3*natom*(3*natom-1))/3; |
| 459 |
< |
else |
| 460 |
< |
maxhess = (3*natom*(3*natom-1))/20; |
| 461 |
< |
|
| 462 |
< |
hessian(maxhess, h,hinit,hstop,hindex,hdiag); |
| 463 |
< |
|
| 464 |
< |
nvar = 0; |
| 465 |
< |
if (nuse == FALSE) |
| 466 |
< |
{ |
| 467 |
< |
for (i=1; i <= natom; i++) |
| 468 |
< |
{ |
| 469 |
< |
k = 3*(i-1); |
| 470 |
< |
if (atom[i].use) |
| 471 |
< |
{ |
| 472 |
< |
for (j=0; j < 3; j++) |
| 473 |
< |
{ |
| 474 |
< |
hvar[nvar] = j+k; |
| 475 |
< |
huse[j+k] = nvar; |
| 476 |
< |
nvar++; |
| 477 |
< |
} |
| 478 |
< |
} else |
| 479 |
< |
{ |
| 480 |
< |
for (j=0; j < 3; j++) |
| 481 |
< |
huse[j+k] = 0; |
| 482 |
< |
} |
| 483 |
< |
} |
| 484 |
< |
for (i=0; i < nvar; i++) |
| 485 |
< |
{ |
| 486 |
< |
k = hvar[i]; |
| 487 |
< |
hinit[i] = hinit[k]; |
| 488 |
< |
hstop[i] = hstop[k]; |
| 489 |
< |
hdiag[i] = hdiag[k]; |
| 490 |
< |
for (j=hinit[i]; j < hstop[i]; j++) |
| 491 |
< |
hindex[j] = huse[hindex[j]]; |
| 492 |
< |
} |
| 493 |
< |
} |
| 494 |
< |
// |
| 495 |
< |
nvar = 0; |
| 496 |
< |
for (i=1; i <= natom; i++) |
| 497 |
< |
{ |
| 498 |
< |
if (atom[i].use) |
| 499 |
< |
{ |
| 500 |
< |
xx[nvar] = atom[i].x; |
| 501 |
< |
nvar++; |
| 502 |
< |
xx[nvar] = atom[i].y; |
| 503 |
< |
nvar++; |
| 504 |
< |
xx[nvar] = atom[i].z; |
| 505 |
< |
nvar++; |
| 506 |
< |
} |
| 507 |
< |
} |
| 508 |
< |
free_ivector(hvar ,0,maxvar); |
| 509 |
< |
free_ivector(huse ,0,maxvar); |
| 510 |
< |
|
| 511 |
< |
} |
| 512 |
< |
|
| 513 |
< |
|
| 514 |
< |
|
| 1 |
> |
#define EXTERN extern |
| 2 |
> |
|
| 3 |
> |
#include "pcwin.h" |
| 4 |
> |
#include "pcmod.h" |
| 5 |
> |
#include "utility.h" |
| 6 |
> |
|
| 7 |
> |
// mode |
| 8 |
> |
#define NONE 0 |
| 9 |
> |
#define Failure 6 |
| 10 |
> |
|
| 11 |
> |
double energy(void); |
| 12 |
> |
void tncg(int,int,int *,double *,double *, double, double (*)(), void (*)()); |
| 13 |
> |
void mqn(int , int, int *,double *,double *, double *, double (*)() ); |
| 14 |
> |
void search(int,double *,double *,double *,double *,double,double *,int *,double (*)(),int *); |
| 15 |
> |
void newton2(int, double *,double *,int *, int *, int *, double *); |
| 16 |
> |
void hessian(int, double *, int *, int *, int *,double *); |
| 17 |
> |
void gradient(void); |
| 18 |
> |
double minimiz1(double *, double *); |
| 19 |
> |
void minimize(int natom,int *use,double *x,double *y,double *z); |
| 20 |
> |
double get_total_energy(void); |
| 21 |
> |
double get_total_deriv_x(int i); |
| 22 |
> |
double get_total_deriv_y(int i); |
| 23 |
> |
double get_total_deriv_z(int i); |
| 24 |
> |
|
| 25 |
> |
struct t_minvar{ |
| 26 |
> |
double cappa, stpmin, stpmax, angmax; |
| 27 |
> |
int intmax; |
| 28 |
> |
} minvar; |
| 29 |
> |
|
| 30 |
> |
EXTERN struct t_minim_control { |
| 31 |
> |
int type, method, field, added_const; |
| 32 |
> |
char added_path[256],added_name[256]; |
| 33 |
> |
} minim_control; |
| 34 |
> |
|
| 35 |
> |
EXTERN struct t_minim_values { |
| 36 |
> |
int iprint, ndc, nconst; |
| 37 |
> |
float dielc; |
| 38 |
> |
} minim_values; |
| 39 |
> |
|
| 40 |
> |
double scale2; |
| 41 |
> |
|
| 42 |
> |
// ===================================== |
| 43 |
> |
void minimize(int natom,int *use,double *x,double *y,double *z) |
| 44 |
> |
{ |
| 45 |
> |
int i,nvar, iter, icount; |
| 46 |
> |
double minimum,grdmin; |
| 47 |
> |
double minimiz1(); |
| 48 |
> |
double etot; |
| 49 |
> |
double *xx; // xx[maxvar]; |
| 50 |
> |
int method, maxvar; |
| 51 |
> |
|
| 52 |
> |
maxvar = 3*natom; |
| 53 |
> |
xx = dvector(0,maxvar); |
| 54 |
> |
|
| 55 |
> |
grdmin = 1.0; |
| 56 |
> |
scale2 = 12.0; // bfgs 12.0 |
| 57 |
> |
|
| 58 |
> |
if (minim_control.method == 1 || minim_control.method == 3 || minim_control.method == 4) |
| 59 |
> |
{ |
| 60 |
> |
nvar = 0; |
| 61 |
> |
icount = 0; |
| 62 |
> |
for (i=1; i <= natom; i++) |
| 63 |
> |
{ |
| 64 |
> |
if (use[i]) |
| 65 |
> |
{ |
| 66 |
> |
xx[nvar] = x[i]*scale2; |
| 67 |
> |
nvar++; |
| 68 |
> |
xx[nvar] = y[i]*scale2; |
| 69 |
> |
nvar++; |
| 70 |
> |
xx[nvar] = z[i]*scale2; |
| 71 |
> |
nvar++; |
| 72 |
> |
} |
| 73 |
> |
} |
| 74 |
> |
|
| 75 |
> |
method = 1; |
| 76 |
> |
grdmin = 0.5; |
| 77 |
> |
if (minim_control.method == 1) |
| 78 |
> |
grdmin = 0.1; |
| 79 |
> |
else |
| 80 |
> |
grdmin = 0.5; |
| 81 |
> |
|
| 82 |
> |
mqn(nvar,method, &iter,xx, &minimum, &grdmin, minimiz1 ); |
| 83 |
> |
} |
| 84 |
> |
|
| 85 |
> |
if (grdmin > 1.00) |
| 86 |
> |
{ |
| 87 |
> |
free_dvector(xx, 0, maxvar); |
| 88 |
> |
return; |
| 89 |
> |
} |
| 90 |
> |
if (minim_control.method == 2 || minim_control.method == 3 || minim_control.method == 4) |
| 91 |
> |
{ |
| 92 |
> |
scale2 = 1.0; // tcng |
| 93 |
> |
grdmin = 0.0001; |
| 94 |
> |
nvar = 0; |
| 95 |
> |
icount = 0; |
| 96 |
> |
for (i=1; i <= natom; i++) |
| 97 |
> |
{ |
| 98 |
> |
if (use[i]) |
| 99 |
> |
{ |
| 100 |
> |
xx[nvar] = x[i]*scale2; |
| 101 |
> |
nvar++; |
| 102 |
> |
xx[nvar] = y[i]*scale2; |
| 103 |
> |
nvar++; |
| 104 |
> |
xx[nvar] = z[i]*scale2; |
| 105 |
> |
nvar++; |
| 106 |
> |
} |
| 107 |
> |
} |
| 108 |
> |
tncg(nvar,method,&iter, xx, &minimum, grdmin,minimiz1, newton2); |
| 109 |
> |
|
| 110 |
> |
|
| 111 |
> |
nvar = 0; |
| 112 |
> |
for (i=1; i <= natom; i++) |
| 113 |
> |
{ |
| 114 |
> |
if (use[i]) |
| 115 |
> |
{ |
| 116 |
> |
x[i] = xx[nvar]/scale2; |
| 117 |
> |
nvar++; |
| 118 |
> |
y[i] = xx[nvar]/scale2; |
| 119 |
> |
nvar++; |
| 120 |
> |
z[i] = xx[nvar]/scale2; |
| 121 |
> |
nvar++; |
| 122 |
> |
} |
| 123 |
> |
} |
| 124 |
> |
} |
| 125 |
> |
|
| 126 |
> |
if (minimum < -1000.0) |
| 127 |
> |
{ |
| 128 |
> |
|
| 129 |
> |
etot = energy(); |
| 130 |
> |
free_dvector(xx, 0, maxvar); |
| 131 |
> |
return; |
| 132 |
> |
} |
| 133 |
> |
free_dvector(xx, 0, maxvar); |
| 134 |
> |
} |
| 135 |
> |
// ====================================== |
| 136 |
> |
void mqn(int nvar,int method,int *iter, double *x, double *minimum, double *grdmin, double (*fgvalue) ()) |
| 137 |
> |
{ |
| 138 |
> |
int i,ncalls,nerror; |
| 139 |
> |
int niter,period,nstart; |
| 140 |
> |
double fast,slow,epsln,d1temp,d2temp; |
| 141 |
> |
double f,f_old,f_new,f_move; |
| 142 |
> |
double rms,beta,x_move,g_norm,g_rms; |
| 143 |
> |
double gg,gg_old; |
| 144 |
> |
double sg,dg,sd,dd,angle; |
| 145 |
> |
double *g, *p; // g[maxvar]; |
| 146 |
> |
double *x_old, *g_old; // x_old[maxvar],g_old[maxvar]; |
| 147 |
> |
double *s, *d; // p[maxvar],s[maxvar],d[maxvar]; |
| 148 |
> |
double fctmin; |
| 149 |
> |
int restart, terminate; |
| 150 |
> |
int maxiter, nextiter,status, maxvar; |
| 151 |
> |
|
| 152 |
> |
maxvar = 3*natom; |
| 153 |
> |
x_old = dvector(0,maxvar); |
| 154 |
> |
g_old = dvector(0,maxvar); |
| 155 |
> |
g = dvector(0,maxvar); |
| 156 |
> |
p = dvector(0,maxvar); |
| 157 |
> |
s = dvector(0,maxvar); |
| 158 |
> |
d = dvector(0,maxvar); |
| 159 |
> |
|
| 160 |
> |
ncalls = 0; |
| 161 |
> |
rms = sqrt((float)nvar)/ sqrt(3.0); |
| 162 |
> |
restart = TRUE; |
| 163 |
> |
terminate = FALSE; |
| 164 |
> |
status = 0; |
| 165 |
> |
nerror = 0; |
| 166 |
> |
|
| 167 |
> |
fctmin = -10000.0; |
| 168 |
> |
maxiter = 1000; |
| 169 |
> |
nextiter = 1; |
| 170 |
> |
fast = 0.5; |
| 171 |
> |
slow = 0.0; |
| 172 |
> |
epsln = 1.0e-16; |
| 173 |
> |
if (nvar > 200) |
| 174 |
> |
period = nvar; |
| 175 |
> |
else |
| 176 |
> |
period = 200; |
| 177 |
> |
minvar.cappa = .1; |
| 178 |
> |
minvar.stpmin = 1.0e-20; |
| 179 |
> |
minvar.stpmax = 5.0; |
| 180 |
> |
minvar.angmax = 100.0; |
| 181 |
> |
minvar.intmax = 5; |
| 182 |
> |
|
| 183 |
> |
niter = nextiter -1; |
| 184 |
> |
maxiter = niter + maxiter; |
| 185 |
> |
ncalls = ncalls + 1; |
| 186 |
> |
f = fgvalue(x, g); // get function and first deriv at original point |
| 187 |
> |
g_norm = 0.0; |
| 188 |
> |
for (i=0; i < nvar; i++) |
| 189 |
> |
{ |
| 190 |
> |
x_old[i] = x[i]; |
| 191 |
> |
g_old[i] = g[i]; |
| 192 |
> |
g_norm += g[i]*g[i]; |
| 193 |
> |
} |
| 194 |
> |
g_norm = sqrt(g_norm); |
| 195 |
> |
f_move = 0.5*minvar.stpmax*g_norm; |
| 196 |
> |
g_rms = g_norm*scale2/rms; |
| 197 |
> |
|
| 198 |
> |
|
| 199 |
> |
if (niter > maxiter) |
| 200 |
> |
terminate = TRUE; |
| 201 |
> |
if (f < fctmin) |
| 202 |
> |
terminate = TRUE; |
| 203 |
> |
if (g_rms < *grdmin) |
| 204 |
> |
terminate = TRUE; |
| 205 |
> |
|
| 206 |
> |
while ( ! terminate) |
| 207 |
> |
{ |
| 208 |
> |
niter++; |
| 209 |
> |
status = 0; |
| 210 |
> |
|
| 211 |
> |
|
| 212 |
> |
if (restart || method == 0) |
| 213 |
> |
{ |
| 214 |
> |
for (i=0; i < nvar; i++) |
| 215 |
> |
p[i] = -g[i]; |
| 216 |
> |
nstart = niter; |
| 217 |
> |
restart = FALSE; |
| 218 |
> |
} else if (method == 1) // BFGS method |
| 219 |
> |
{ |
| 220 |
> |
sg = 0.0; |
| 221 |
> |
dg = 0.0; |
| 222 |
> |
dd = 0.0; |
| 223 |
> |
sd = 0.0; |
| 224 |
> |
for (i=0; i < nvar; i++) |
| 225 |
> |
{ |
| 226 |
> |
sg += s[i]*g[i]; |
| 227 |
> |
dg += d[i]*g[i]; |
| 228 |
> |
dd += d[i]*d[i]; |
| 229 |
> |
sd += s[i]*d[i]; |
| 230 |
> |
} |
| 231 |
> |
for (i=0; i < nvar; i++) |
| 232 |
> |
{ |
| 233 |
> |
d1temp = (d[i]*sg + s[i]*dg)/sd; |
| 234 |
> |
d2temp = (1.0+dd/sd)*(s[i]*sg/sd); |
| 235 |
> |
p[i] = -g[i] + d1temp - d2temp; |
| 236 |
> |
} |
| 237 |
> |
} else if (method == 2) // Fletcher Reeves |
| 238 |
> |
{ |
| 239 |
> |
gg = 0.0; |
| 240 |
> |
gg_old = 0.0; |
| 241 |
> |
for (i=0; i < nvar; i++) |
| 242 |
> |
{ |
| 243 |
> |
gg += g[i]*g[i]; |
| 244 |
> |
gg_old += g_old[i]*g_old[i]; |
| 245 |
> |
} |
| 246 |
> |
beta = gg/gg_old; |
| 247 |
> |
for (i=0; i < nvar; i++) |
| 248 |
> |
p[i] = -g[i] + beta*p[i]; |
| 249 |
> |
} else if (method == 3) // Polak Ribere |
| 250 |
> |
{ |
| 251 |
> |
dg = 0.0; |
| 252 |
> |
gg_old = 0.0; |
| 253 |
> |
for (i=0; i < nvar; i++) |
| 254 |
> |
{ |
| 255 |
> |
dg += d[i]*g[i]; |
| 256 |
> |
gg_old += g_old[i]*g_old[i]; |
| 257 |
> |
} |
| 258 |
> |
beta = dg/gg_old; |
| 259 |
> |
for (i=0; i < nvar; i++) |
| 260 |
> |
p[i] = -g[i] + beta*p[i]; |
| 261 |
> |
} |
| 262 |
> |
|
| 263 |
> |
// do a line search |
| 264 |
> |
f_old = f; |
| 265 |
> |
search(nvar,&f,g,x,p,f_move,&angle,&ncalls,fgvalue,&status); |
| 266 |
> |
if (status == Failure) |
| 267 |
> |
{ |
| 268 |
> |
g_rms = 1000.0; |
| 269 |
> |
terminate = TRUE; |
| 270 |
> |
goto L_DONE; |
| 271 |
> |
} |
| 272 |
> |
f_new = f; |
| 273 |
> |
|
| 274 |
> |
f_move = f_old - f_new; |
| 275 |
> |
x_move = 0.0; |
| 276 |
> |
g_norm = 0.0; |
| 277 |
> |
for (i=0; i < nvar; i++) |
| 278 |
> |
{ |
| 279 |
> |
s[i] = x[i] - x_old[i]; |
| 280 |
> |
d[i] = g[i] - g_old[i]; |
| 281 |
> |
x_move += s[i]*s[i]; |
| 282 |
> |
g_norm += g[i]*g[i]; |
| 283 |
> |
x_old[i] = x[i]; |
| 284 |
> |
g_old[i] = g[i]; |
| 285 |
> |
} |
| 286 |
> |
x_move = sqrt(x_move) / (scale2 * rms); |
| 287 |
> |
g_norm = sqrt(g_norm); |
| 288 |
> |
g_rms = g_norm * scale2/rms; |
| 289 |
> |
|
| 290 |
> |
// function increase |
| 291 |
> |
if (f_move <= 0.0) |
| 292 |
> |
{ |
| 293 |
> |
// status = Increase; |
| 294 |
> |
nerror = nerror + 1; |
| 295 |
> |
if (nerror == 3) |
| 296 |
> |
terminate = TRUE; |
| 297 |
> |
else |
| 298 |
> |
restart = TRUE; |
| 299 |
> |
|
| 300 |
> |
for(i=0; i < nvar; i++) |
| 301 |
> |
{ |
| 302 |
> |
x[i] = x_old[i]; |
| 303 |
> |
g[i] = g_old[i]; |
| 304 |
> |
} |
| 305 |
> |
} |
| 306 |
> |
if (x_move < epsln) |
| 307 |
> |
{ |
| 308 |
> |
nerror++; |
| 309 |
> |
if (nerror > 3) |
| 310 |
> |
terminate = TRUE; |
| 311 |
> |
else |
| 312 |
> |
restart = TRUE; |
| 313 |
> |
} |
| 314 |
> |
// normal termination |
| 315 |
> |
if (f < fctmin) |
| 316 |
> |
{ |
| 317 |
> |
// status = SmallFct; |
| 318 |
> |
terminate = TRUE; |
| 319 |
> |
} |
| 320 |
> |
if (g_rms < *grdmin) |
| 321 |
> |
{ |
| 322 |
> |
// status = SmallGrad; |
| 323 |
> |
nerror++; |
| 324 |
> |
if (nerror > 1) |
| 325 |
> |
terminate = TRUE; |
| 326 |
> |
else |
| 327 |
> |
restart = TRUE; |
| 328 |
> |
} |
| 329 |
> |
|
| 330 |
> |
} |
| 331 |
> |
L_DONE: |
| 332 |
> |
*minimum = f; |
| 333 |
> |
*grdmin = g_rms; |
| 334 |
> |
*iter = niter; |
| 335 |
> |
free_dvector(x_old ,0,maxvar); |
| 336 |
> |
free_dvector(g_old,0,maxvar); |
| 337 |
> |
free_dvector( g ,0,maxvar); |
| 338 |
> |
free_dvector( p ,0,maxvar); |
| 339 |
> |
free_dvector( s ,0,maxvar); |
| 340 |
> |
free_dvector( d ,0,maxvar); |
| 341 |
> |
} |
| 342 |
> |
// ============================== |
| 343 |
> |
double minimiz1(double *xx, double *g) |
| 344 |
> |
{ |
| 345 |
> |
int i,nvar; |
| 346 |
> |
double e_min; |
| 347 |
> |
|
| 348 |
> |
nvar = 0; |
| 349 |
> |
for (i = 1; i <= natom; i++) |
| 350 |
> |
{ |
| 351 |
> |
if (atom.use[i]) |
| 352 |
> |
{ |
| 353 |
> |
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 |
> |
|
