| 1 |
#define EXTERN extern
|
| 2 |
|
| 3 |
#include "pcwin.h"
|
| 4 |
|
| 5 |
EXTERN struct t_minim_values {
|
| 6 |
int iprint, ndc, nconst;
|
| 7 |
float dielc;
|
| 8 |
} minim_values;
|
| 9 |
|
| 10 |
int find_bond(int,int);
|
| 11 |
// ebond(nbnd,i12,type,tclass,use,x,y,z,bl,bk,*estr)
|
| 12 |
// ebond1(nbnd,i12,type,tclass,use,x,y,z,bl,bk,*estr,**destr)
|
| 13 |
void ebond(int nbnd,int (*)[2],int *type,int *tclass,int *use,double *x,double *y,double *z,double *bl,double *bk,double *estr);
|
| 14 |
void ebond1(int natom,int nbnd,int (*)[2],int *type,int *tclass,int *use,double *x,double *y,double *z,double *bl,double *bk,double *estr,double **deb);
|
| 15 |
void ebond2(int ia,int (*)[2],int **,int **,double *x,double *y,double *z,double *bl,double *bk,float **hessx,float **hessy,float **hessz);
|
| 16 |
|
| 17 |
// ===========================
|
| 18 |
void ebond(int nbnd,int i12[MAXBND][2],int *type,int *tclass,int *use,double *x,double *y,double *z,double *bl,double *bk,double *estr)
|
| 19 |
{
|
| 20 |
/* compute stretching energy */
|
| 21 |
|
| 22 |
int i, it, kt, itype, ktype, classi,classk;
|
| 23 |
double xr, yr, zr, rik, rik2, bcorr;
|
| 24 |
double dt, dt2, e;
|
| 25 |
|
| 26 |
*estr = 0.0F;
|
| 27 |
|
| 28 |
if (minim_values.iprint)
|
| 29 |
{
|
| 30 |
fprintf(pcmlogfile,"\nBond Terms \n");
|
| 31 |
fprintf(pcmlogfile," At1 At2 R BLen Bconst Eb\n");
|
| 32 |
}
|
| 33 |
|
| 34 |
for (i=0; i < nbnd; i++)
|
| 35 |
{
|
| 36 |
it = i12[i][0];
|
| 37 |
kt = i12[i][1];
|
| 38 |
itype = type[it];
|
| 39 |
ktype = type[kt];
|
| 40 |
classi = tclass[it];
|
| 41 |
classk = tclass[kt];
|
| 42 |
bcorr = 0.0;
|
| 43 |
if ( use[it] || use[kt] )
|
| 44 |
{
|
| 45 |
xr = x[it] - x[kt];
|
| 46 |
yr = y[it] - y[kt];
|
| 47 |
zr = z[it] - z[kt];
|
| 48 |
rik2 = xr*xr + yr*yr + zr*zr;
|
| 49 |
rik = sqrt(rik2);
|
| 50 |
dt = rik - (bl[i] - bcorr);
|
| 51 |
dt2 = dt*dt;
|
| 52 |
e = units.bndunit *bk[i]*dt2*
|
| 53 |
(1.0 + units.cbnd*dt + units.qbnd*dt2);
|
| 54 |
*estr += e;
|
| 55 |
if (minim_values.iprint)
|
| 56 |
fprintf(pcmlogfile,"Bond: (%-3d) - (%-3d) %-8.3f %-8.3f %-8.3f = %-8.4f\n",it,kt,rik,bl[i]-bcorr,bk[i],e);
|
| 57 |
}
|
| 58 |
}
|
| 59 |
}
|
| 60 |
// =====================================
|
| 61 |
void ebond1(int natom,int nbnd,int i12[MAXBND][2],int *type,int *tclass,int *use,double *x,double *y,double *z,double *bl,double *bk,double *estr,double **deb)
|
| 62 |
{
|
| 63 |
/* compute stretching energy and first derivatives */
|
| 64 |
int i, it, kt, itype, ktype, classi,classk;
|
| 65 |
double xr, yr, zr, rik, rik2, bcorr;
|
| 66 |
double dt, dt2, e, deddt;
|
| 67 |
double de,dedx,dedy,dedz;
|
| 68 |
|
| 69 |
*estr = 0.0F;
|
| 70 |
for (i=0; i <= natom; i++)
|
| 71 |
{
|
| 72 |
deb[i][0] = 0.0;
|
| 73 |
deb[i][1] = 0.0;
|
| 74 |
deb[i][2] = 0.0;
|
| 75 |
}
|
| 76 |
|
| 77 |
for (i=0; i < nbnd; i++)
|
| 78 |
{
|
| 79 |
it = i12[i][0];
|
| 80 |
kt = i12[i][1];
|
| 81 |
itype = type[it];
|
| 82 |
ktype = type[kt];
|
| 83 |
classi = tclass[it];
|
| 84 |
classk = tclass[kt];
|
| 85 |
bcorr = 0.0;
|
| 86 |
if ( use[it] || use[kt] )
|
| 87 |
{
|
| 88 |
xr = x[it] - x[kt];
|
| 89 |
yr = y[it] - y[kt];
|
| 90 |
zr = z[it] - z[kt];
|
| 91 |
rik2 = xr*xr + yr*yr + zr*zr;
|
| 92 |
rik = sqrt(rik2);
|
| 93 |
dt = rik - (bl[i] - bcorr);
|
| 94 |
dt2 = dt*dt;
|
| 95 |
e = units.bndunit *bk[i]*dt2*
|
| 96 |
(1.0 + units.cbnd*dt + units.qbnd*dt2);
|
| 97 |
deddt = 2.0 * units.bndunit * bk[i] * dt
|
| 98 |
* (1.0+1.5*units.cbnd*dt+2.0*units.qbnd*dt2);
|
| 99 |
if (rik == 0.0)
|
| 100 |
de = 0.0;
|
| 101 |
else
|
| 102 |
de = deddt/rik;
|
| 103 |
dedx = de*xr;
|
| 104 |
dedy = de*yr;
|
| 105 |
dedz = de*zr;
|
| 106 |
*estr += e;
|
| 107 |
deb[it][0] += dedx;
|
| 108 |
deb[it][1] += dedy;
|
| 109 |
deb[it][2] += dedz;
|
| 110 |
deb[kt][0] -= dedx;
|
| 111 |
deb[kt][1] -= dedy;
|
| 112 |
deb[kt][2] -= dedz;
|
| 113 |
|
| 114 |
}
|
| 115 |
}
|
| 116 |
}
|
| 117 |
// =============================================
|
| 118 |
void ebond2(int ia,int i12[MAXBND][2],int **iat,int **bo,double *x,double *y,double *z,double *bl,double *bk,float **hessx,float **hessy,float **hessz)
|
| 119 |
{
|
| 120 |
int j,k,m,ibond;
|
| 121 |
double dt,dt2;
|
| 122 |
double xr,yr,zr,rik,rik2,deddt,d2eddt2;
|
| 123 |
double de,term,termx,termy,termz,d2e[3][3];
|
| 124 |
|
| 125 |
for (m=0; m < MAXIAT; m++)
|
| 126 |
{
|
| 127 |
if (iat[ia][m]!= 0 && bo[ia][m] != 9)
|
| 128 |
{
|
| 129 |
ibond = find_bond(ia, iat[ia][m]);
|
| 130 |
if (i12[ibond][0] == ia)
|
| 131 |
k = i12[ibond][1];
|
| 132 |
else
|
| 133 |
k = i12[ibond][0];
|
| 134 |
|
| 135 |
xr = x[ia] - x[k];
|
| 136 |
yr = y[ia] - y[k];
|
| 137 |
zr = z[ia] - z[k];
|
| 138 |
rik2 = xr*xr + yr*yr + zr*zr;
|
| 139 |
rik = sqrt(rik2);
|
| 140 |
dt = rik - bl[ibond];
|
| 141 |
dt2 = dt * dt;
|
| 142 |
|
| 143 |
deddt = 2.0 * units.bndunit * bk[ibond] * dt
|
| 144 |
* (1.0+1.5*units.cbnd*dt+2.0*units.qbnd*dt2);
|
| 145 |
d2eddt2 = 2.0 * units.bndunit * bk[ibond]
|
| 146 |
* (1.0+3.0*units.cbnd*dt+6.0*units.qbnd*dt2);
|
| 147 |
|
| 148 |
if (rik2 == 0.0)
|
| 149 |
{
|
| 150 |
de = 0.0;
|
| 151 |
term = 0.0;
|
| 152 |
}else
|
| 153 |
{
|
| 154 |
de = deddt / rik;
|
| 155 |
term = (d2eddt2-de) / rik2;
|
| 156 |
}
|
| 157 |
|
| 158 |
termx = term * xr;
|
| 159 |
termy = term * yr;
|
| 160 |
termz = term * zr;
|
| 161 |
d2e[0][0] = termx*xr + de;
|
| 162 |
d2e[1][0] = termx*yr;
|
| 163 |
d2e[2][0] = termx*zr;
|
| 164 |
d2e[0][1] = d2e[1][0];
|
| 165 |
d2e[1][1] = termy*yr + de;
|
| 166 |
d2e[2][1] = termy*zr;
|
| 167 |
d2e[0][2] = d2e[2][0];
|
| 168 |
d2e[1][2] = d2e[2][1];
|
| 169 |
d2e[2][2] = termz*zr + de;
|
| 170 |
|
| 171 |
for (j=0; j < 3; j++)
|
| 172 |
{
|
| 173 |
hessx[ia][j] += d2e[j][0];
|
| 174 |
hessy[ia][j] += d2e[j][1];
|
| 175 |
hessz[ia][j] += d2e[j][2];
|
| 176 |
hessx[k][j] -= d2e[j][0];
|
| 177 |
hessy[k][j] -= d2e[j][1];
|
| 178 |
hessz[k][j] -= d2e[j][2];
|
| 179 |
}
|
| 180 |
}
|
| 181 |
}
|
| 182 |
}
|
