| 1 |
#define EXTERN extern
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| 2 |
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| 3 |
#include "pcwin.h"
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| 4 |
#include "pcmod.h"
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| 5 |
#include "utility.h"
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| 6 |
#include "job_control.h"
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| 7 |
#include <sys/timeb.h>
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| 8 |
#include <time.h>
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| 9 |
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| 10 |
// mode
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| 11 |
#define NONE 0
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| 12 |
#define Failure 6
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| 13 |
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| 14 |
double energy(void);
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| 15 |
void tncg(double,int,int,int *,double *,double *, double, double (*)(), void (*)());
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| 16 |
void mqn(double,int , int, int *,double *,double *, double *, double (*)() );
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| 17 |
void search(int,double *,double *,double *,double *,double,double *,int *,double (*)(),int *);
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| 18 |
void newton2(int, double *,double *,int *, int *, int *, double *);
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| 19 |
void hessian(int, double *, int *, int *, int *,double *);
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| 20 |
void gradient(void);
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| 21 |
double minimiz1(double *, double *);
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| 22 |
void minimize(int natom,int *use,double *x,double *y,double *z);
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| 23 |
double get_total_energy(void);
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| 24 |
double get_total_deriv_x(int i);
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| 25 |
double get_total_deriv_y(int i);
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| 26 |
double get_total_deriv_z(int i);
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| 27 |
void write_sdf(int);
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| 28 |
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| 29 |
struct t_minvar{
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| 30 |
double cappa, stpmin, stpmax, angmax;
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| 31 |
int intmax;
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| 32 |
} minvar;
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| 33 |
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| 34 |
EXTERN struct t_minim_control {
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| 35 |
int type, method, field, added_const;
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| 36 |
char added_path[256],added_name[256];
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| 37 |
} minim_control;
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| 38 |
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| 39 |
EXTERN struct t_minim_values {
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| 40 |
int iprint, ndc, nconst;
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| 41 |
float dielc;
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| 42 |
} minim_values;
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| 43 |
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| 44 |
double scale2;
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| 45 |
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| 46 |
// =====================================
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| 47 |
void minimize(int natom,int *use,double *x,double *y,double *z)
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| 48 |
{
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| 49 |
int i,nvar, iter, icount;
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| 50 |
double minimum,grdmin;
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| 51 |
// double minimiz1();
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| 52 |
double etot,stime;
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| 53 |
double *xx; // xx[maxvar];
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| 54 |
int method, maxvar;
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| 55 |
double start_time;
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| 56 |
struct timeval tv;
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| 57 |
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| 58 |
maxvar = 3*natom;
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| 59 |
xx = dvector(0,maxvar);
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| 60 |
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| 61 |
grdmin = 1.0;
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| 62 |
scale2 = 12.0; // bfgs 12.0
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| 63 |
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| 64 |
if (job_control.monitor)
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| 65 |
{
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| 66 |
gettimeofday(&tv,NULL);
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| 67 |
start_time = tv.tv_sec + (tv.tv_usec/(double)1000000.0);
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| 68 |
}
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| 69 |
else
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| 70 |
start_time = 0;
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| 71 |
if (minim_control.method == 1 || minim_control.method == 3 || minim_control.method == 4)
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| 72 |
{
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| 73 |
nvar = 0;
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| 74 |
icount = 0;
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| 75 |
for (i=1; i <= natom; i++)
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| 76 |
{
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| 77 |
if (use[i])
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| 78 |
{
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| 79 |
xx[nvar] = x[i]*scale2;
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| 80 |
nvar++;
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| 81 |
xx[nvar] = y[i]*scale2;
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| 82 |
nvar++;
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| 83 |
xx[nvar] = z[i]*scale2;
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| 84 |
nvar++;
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| 85 |
}
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| 86 |
}
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| 87 |
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| 88 |
method = 1;
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| 89 |
grdmin = 0.5;
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| 90 |
if (minim_control.method == 1)
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| 91 |
grdmin = 0.1;
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| 92 |
else
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| 93 |
grdmin = 0.5;
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| 94 |
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| 95 |
mqn(start_time,nvar,method, &iter,xx, &minimum, &grdmin, minimiz1 );
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| 96 |
}
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| 97 |
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| 98 |
if (grdmin > 1.00)
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| 99 |
{
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| 100 |
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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| 104 |
{
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| 105 |
scale2 = 1.0; // tcng
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grdmin = 0.0001;
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| 107 |
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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| 111 |
if (use[i])
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| 112 |
{
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xx[nvar] = x[i]*scale2;
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| 114 |
nvar++;
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xx[nvar] = y[i]*scale2;
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nvar++;
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| 117 |
xx[nvar] = z[i]*scale2;
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| 118 |
nvar++;
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| 119 |
}
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}
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| 121 |
tncg(start_time, nvar,method,&iter, xx, &minimum, grdmin,minimiz1, newton2);
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| 122 |
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| 123 |
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| 124 |
nvar = 0;
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| 125 |
for (i=1; i <= natom; i++)
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| 126 |
{
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| 127 |
if (use[i])
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| 128 |
{
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| 129 |
x[i] = xx[nvar]/scale2;
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| 130 |
nvar++;
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| 131 |
y[i] = xx[nvar]/scale2;
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| 132 |
nvar++;
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z[i] = xx[nvar]/scale2;
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| 134 |
nvar++;
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| 135 |
}
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| 136 |
}
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}
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| 138 |
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| 139 |
if (minimum < -1000.0)
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| 140 |
{
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| 141 |
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| 142 |
etot = energy();
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| 143 |
free_dvector(xx, 0, maxvar);
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| 144 |
return;
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}
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| 146 |
free_dvector(xx, 0, maxvar);
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| 147 |
if (job_control.monitor)
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| 148 |
job_control.monitor = FALSE;
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}
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// ======================================
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void mqn(double start_time,int nvar,int method,int *iter, double *x, double *minimum, double *grdmin, double (*fgvalue) ())
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| 152 |
{
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| 153 |
int i,ncalls,nerror;
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| 154 |
int niter,period,nstart;
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| 155 |
double fast,slow,epsln,d1temp,d2temp;
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| 156 |
double f,f_old,f_new,f_move;
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| 157 |
double rms,beta,x_move,g_norm,g_rms;
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| 158 |
double gg,gg_old;
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| 159 |
double sg,dg,sd,dd,angle;
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| 160 |
double *g, *p; // g[maxvar];
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| 161 |
double *x_old, *g_old; // x_old[maxvar],g_old[maxvar];
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| 162 |
double *s, *d; // p[maxvar],s[maxvar],d[maxvar];
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| 163 |
double fctmin;
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| 164 |
int restart, terminate;
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| 165 |
int maxiter, nextiter,status, maxvar;
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| 166 |
struct timeval tv;
|
| 167 |
double end_time,old_time,ttime;
|
| 168 |
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| 169 |
old_time = start_time;
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| 170 |
maxvar = 3*natom;
|
| 171 |
x_old = dvector(0,maxvar);
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| 172 |
g_old = dvector(0,maxvar);
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| 173 |
g = dvector(0,maxvar);
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| 174 |
p = dvector(0,maxvar);
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| 175 |
s = dvector(0,maxvar);
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| 176 |
d = dvector(0,maxvar);
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| 177 |
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| 178 |
ncalls = 0;
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| 179 |
rms = sqrt((float)nvar)/ sqrt(3.0);
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| 180 |
restart = TRUE;
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| 181 |
terminate = FALSE;
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| 182 |
status = 0;
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| 183 |
nerror = 0;
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| 184 |
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| 185 |
fctmin = -10000.0;
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| 186 |
maxiter = 1000;
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| 187 |
nextiter = 1;
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| 188 |
fast = 0.5;
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| 189 |
slow = 0.0;
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| 190 |
epsln = 1.0e-16;
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| 191 |
if (nvar > 200)
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| 192 |
period = nvar;
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| 193 |
else
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| 194 |
period = 200;
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| 195 |
minvar.cappa = .1;
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| 196 |
minvar.stpmin = 1.0e-20;
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| 197 |
minvar.stpmax = 5.0;
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| 198 |
minvar.angmax = 100.0;
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| 199 |
minvar.intmax = 5;
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| 200 |
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| 201 |
niter = nextiter -1;
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| 202 |
maxiter = niter + maxiter;
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| 203 |
ncalls = ncalls + 1;
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| 204 |
f = fgvalue(x, g); // get function and first deriv at original point
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| 205 |
g_norm = 0.0;
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| 206 |
for (i=0; i < nvar; i++)
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| 207 |
{
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| 208 |
x_old[i] = x[i];
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| 209 |
g_old[i] = g[i];
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| 210 |
g_norm += g[i]*g[i];
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| 211 |
}
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| 212 |
g_norm = sqrt(g_norm);
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| 213 |
f_move = 0.5*minvar.stpmax*g_norm;
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| 214 |
g_rms = g_norm*scale2/rms;
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| 215 |
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| 216 |
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| 217 |
if (niter > maxiter)
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| 218 |
terminate = TRUE;
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| 219 |
if (f < fctmin)
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| 220 |
terminate = TRUE;
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| 221 |
if (g_rms < *grdmin)
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| 222 |
terminate = TRUE;
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| 223 |
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| 224 |
while ( ! terminate)
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| 225 |
{
|
| 226 |
niter++;
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| 227 |
status = 0;
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| 228 |
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| 229 |
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| 230 |
if (restart || method == 0)
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| 231 |
{
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| 232 |
for (i=0; i < nvar; i++)
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| 233 |
p[i] = -g[i];
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| 234 |
nstart = niter;
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| 235 |
restart = FALSE;
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| 236 |
} else if (method == 1) // BFGS method
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| 237 |
{
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| 238 |
sg = 0.0;
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| 239 |
dg = 0.0;
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| 240 |
dd = 0.0;
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| 241 |
sd = 0.0;
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| 242 |
for (i=0; i < nvar; i++)
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| 243 |
{
|
| 244 |
sg += s[i]*g[i];
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| 245 |
dg += d[i]*g[i];
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| 246 |
dd += d[i]*d[i];
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| 247 |
sd += s[i]*d[i];
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| 248 |
}
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| 249 |
for (i=0; i < nvar; i++)
|
| 250 |
{
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| 251 |
d1temp = (d[i]*sg + s[i]*dg)/sd;
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| 252 |
d2temp = (1.0+dd/sd)*(s[i]*sg/sd);
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| 253 |
p[i] = -g[i] + d1temp - d2temp;
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| 254 |
}
|
| 255 |
} else if (method == 2) // Fletcher Reeves
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| 256 |
{
|
| 257 |
gg = 0.0;
|
| 258 |
gg_old = 0.0;
|
| 259 |
for (i=0; i < nvar; i++)
|
| 260 |
{
|
| 261 |
gg += g[i]*g[i];
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| 262 |
gg_old += g_old[i]*g_old[i];
|
| 263 |
}
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| 264 |
beta = gg/gg_old;
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| 265 |
for (i=0; i < nvar; i++)
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| 266 |
p[i] = -g[i] + beta*p[i];
|
| 267 |
} else if (method == 3) // Polak Ribere
|
| 268 |
{
|
| 269 |
dg = 0.0;
|
| 270 |
gg_old = 0.0;
|
| 271 |
for (i=0; i < nvar; i++)
|
| 272 |
{
|
| 273 |
dg += d[i]*g[i];
|
| 274 |
gg_old += g_old[i]*g_old[i];
|
| 275 |
}
|
| 276 |
beta = dg/gg_old;
|
| 277 |
for (i=0; i < nvar; i++)
|
| 278 |
p[i] = -g[i] + beta*p[i];
|
| 279 |
}
|
| 280 |
|
| 281 |
// do a line search
|
| 282 |
f_old = f;
|
| 283 |
search(nvar,&f,g,x,p,f_move,&angle,&ncalls,fgvalue,&status);
|
| 284 |
if (status == Failure)
|
| 285 |
{
|
| 286 |
g_rms = 1000.0;
|
| 287 |
terminate = TRUE;
|
| 288 |
goto L_DONE;
|
| 289 |
}
|
| 290 |
f_new = f;
|
| 291 |
|
| 292 |
f_move = f_old - f_new;
|
| 293 |
x_move = 0.0;
|
| 294 |
g_norm = 0.0;
|
| 295 |
for (i=0; i < nvar; i++)
|
| 296 |
{
|
| 297 |
s[i] = x[i] - x_old[i];
|
| 298 |
d[i] = g[i] - g_old[i];
|
| 299 |
x_move += s[i]*s[i];
|
| 300 |
g_norm += g[i]*g[i];
|
| 301 |
x_old[i] = x[i];
|
| 302 |
g_old[i] = g[i];
|
| 303 |
}
|
| 304 |
x_move = sqrt(x_move) / (scale2 * rms);
|
| 305 |
g_norm = sqrt(g_norm);
|
| 306 |
g_rms = g_norm * scale2/rms;
|
| 307 |
|
| 308 |
// function increase
|
| 309 |
if (f_move <= 0.0)
|
| 310 |
{
|
| 311 |
// status = Increase;
|
| 312 |
nerror = nerror + 1;
|
| 313 |
if (nerror == 3)
|
| 314 |
terminate = TRUE;
|
| 315 |
else
|
| 316 |
restart = TRUE;
|
| 317 |
|
| 318 |
for(i=0; i < nvar; i++)
|
| 319 |
{
|
| 320 |
x[i] = x_old[i];
|
| 321 |
g[i] = g_old[i];
|
| 322 |
}
|
| 323 |
}
|
| 324 |
if (x_move < epsln)
|
| 325 |
{
|
| 326 |
nerror++;
|
| 327 |
if (nerror > 3)
|
| 328 |
terminate = TRUE;
|
| 329 |
else
|
| 330 |
restart = TRUE;
|
| 331 |
}
|
| 332 |
// normal termination
|
| 333 |
if (f < fctmin)
|
| 334 |
{
|
| 335 |
// status = SmallFct;
|
| 336 |
terminate = TRUE;
|
| 337 |
}
|
| 338 |
if (g_rms < *grdmin)
|
| 339 |
{
|
| 340 |
// status = SmallGrad;
|
| 341 |
nerror++;
|
| 342 |
if (nerror > 1)
|
| 343 |
terminate = TRUE;
|
| 344 |
else
|
| 345 |
restart = TRUE;
|
| 346 |
}
|
| 347 |
// check monitor
|
| 348 |
if (job_control.monitor)
|
| 349 |
{
|
| 350 |
gettimeofday(&tv,NULL);
|
| 351 |
end_time = tv.tv_sec + (tv.tv_usec/(double)1000000.0);
|
| 352 |
ttime = (end_time-old_time);
|
| 353 |
if ( ttime > 0 && (ttime > job_control.interval) )
|
| 354 |
{
|
| 355 |
// fprintf(pcmlogfile,"Times: %f %f %f\n",start_time,end_time,ttime);
|
| 356 |
old_time = end_time;
|
| 357 |
write_sdf(0);
|
| 358 |
}
|
| 359 |
}
|
| 360 |
// check abort signal
|
| 361 |
|
| 362 |
}
|
| 363 |
L_DONE:
|
| 364 |
*minimum = f;
|
| 365 |
*grdmin = g_rms;
|
| 366 |
*iter = niter;
|
| 367 |
free_dvector(x_old ,0,maxvar);
|
| 368 |
free_dvector(g_old,0,maxvar);
|
| 369 |
free_dvector( g ,0,maxvar);
|
| 370 |
free_dvector( p ,0,maxvar);
|
| 371 |
free_dvector( s ,0,maxvar);
|
| 372 |
free_dvector( d ,0,maxvar);
|
| 373 |
}
|
| 374 |
// ==============================
|
| 375 |
double minimiz1(double *xx, double *g)
|
| 376 |
{
|
| 377 |
int i,nvar;
|
| 378 |
double e_min;
|
| 379 |
|
| 380 |
nvar = 0;
|
| 381 |
for (i = 1; i <= natom; i++)
|
| 382 |
{
|
| 383 |
if (atom.use[i])
|
| 384 |
{
|
| 385 |
atom.x[i] = xx[nvar]/scale2;
|
| 386 |
nvar++;
|
| 387 |
atom.y[i] = xx[nvar]/scale2;
|
| 388 |
nvar++;
|
| 389 |
atom.z[i] = xx[nvar]/scale2;
|
| 390 |
nvar++;
|
| 391 |
}
|
| 392 |
}
|
| 393 |
|
| 394 |
gradient();
|
| 395 |
e_min = get_total_energy();
|
| 396 |
|
| 397 |
nvar = 0;
|
| 398 |
for (i=1; i <= natom; i++)
|
| 399 |
{
|
| 400 |
if (atom.use[i])
|
| 401 |
{
|
| 402 |
xx[nvar] = atom.x[i]*scale2;
|
| 403 |
g[nvar] = get_total_deriv_x(i)/scale2;
|
| 404 |
nvar++;
|
| 405 |
xx[nvar] = atom.y[i]*scale2;
|
| 406 |
g[nvar] = get_total_deriv_y(i)/scale2;
|
| 407 |
nvar++;
|
| 408 |
xx[nvar] = atom.z[i]*scale2;
|
| 409 |
g[nvar] = get_total_deriv_z(i)/scale2;
|
| 410 |
nvar++;
|
| 411 |
}
|
| 412 |
}
|
| 413 |
return(e_min);
|
| 414 |
}
|
| 415 |
// =====================
|
| 416 |
void newton2(int mode, double *xx,double *h,int *hinit,
|
| 417 |
int *hstop, int *hindex, double *hdiag)
|
| 418 |
{
|
| 419 |
int i,j,k,nvar, maxvar, nuse, maxhess;
|
| 420 |
int *hvar, *huse; // hvar[maxvar],huse[maxvar];
|
| 421 |
|
| 422 |
if (mode == NONE)
|
| 423 |
return;
|
| 424 |
|
| 425 |
maxvar = 3*natom;
|
| 426 |
hvar = ivector(0,maxvar);
|
| 427 |
huse = ivector(0,maxvar);
|
| 428 |
|
| 429 |
nvar = 0;
|
| 430 |
nuse = TRUE;
|
| 431 |
for (i=1; i <= natom; i++)
|
| 432 |
{
|
| 433 |
if (atom.use[i])
|
| 434 |
{
|
| 435 |
atom.x[i] = xx[nvar];
|
| 436 |
nvar++;
|
| 437 |
atom.y[i] = xx[nvar];
|
| 438 |
nvar++;
|
| 439 |
atom.z[i] = xx[nvar];
|
| 440 |
nvar++;
|
| 441 |
} else
|
| 442 |
nuse = FALSE;
|
| 443 |
}
|
| 444 |
|
| 445 |
if (natom < 300)
|
| 446 |
maxhess = (3*natom*(3*natom-1))/2;
|
| 447 |
else if (natom < 800)
|
| 448 |
maxhess = (3*natom*(3*natom-1))/3;
|
| 449 |
else
|
| 450 |
maxhess = (3*natom*(3*natom-1))/20;
|
| 451 |
|
| 452 |
hessian(maxhess, h,hinit,hstop,hindex,hdiag);
|
| 453 |
|
| 454 |
nvar = 0;
|
| 455 |
if (nuse == FALSE)
|
| 456 |
{
|
| 457 |
for (i=1; i <= natom; i++)
|
| 458 |
{
|
| 459 |
k = 3*(i-1);
|
| 460 |
if (atom.use[i])
|
| 461 |
{
|
| 462 |
for (j=0; j < 3; j++)
|
| 463 |
{
|
| 464 |
hvar[nvar] = j+k;
|
| 465 |
huse[j+k] = nvar;
|
| 466 |
nvar++;
|
| 467 |
}
|
| 468 |
} else
|
| 469 |
{
|
| 470 |
for (j=0; j < 3; j++)
|
| 471 |
huse[j+k] = 0;
|
| 472 |
}
|
| 473 |
}
|
| 474 |
for (i=0; i < nvar; i++)
|
| 475 |
{
|
| 476 |
k = hvar[i];
|
| 477 |
hinit[i] = hinit[k];
|
| 478 |
hstop[i] = hstop[k];
|
| 479 |
hdiag[i] = hdiag[k];
|
| 480 |
for (j=hinit[i]; j < hstop[i]; j++)
|
| 481 |
hindex[j] = huse[hindex[j]];
|
| 482 |
}
|
| 483 |
}
|
| 484 |
//
|
| 485 |
nvar = 0;
|
| 486 |
for (i=1; i <= natom; i++)
|
| 487 |
{
|
| 488 |
if (atom.use[i])
|
| 489 |
{
|
| 490 |
xx[nvar] = atom.x[i];
|
| 491 |
nvar++;
|
| 492 |
xx[nvar] = atom.y[i];
|
| 493 |
nvar++;
|
| 494 |
xx[nvar] = atom.z[i];
|
| 495 |
nvar++;
|
| 496 |
}
|
| 497 |
}
|
| 498 |
free_ivector(hvar ,0,maxvar);
|
| 499 |
free_ivector(huse ,0,maxvar);
|
| 500 |
|
| 501 |
}
|
| 502 |
|
| 503 |
|
| 504 |
|
