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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 "energies.h"
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#include "bonds_ff.h"
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#include "derivs.h"
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#include "hess.h"
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#include "field.h"
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#include "fix.h"
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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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int find_bond(int,int);
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int find_fixed_bond(int,int);
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void egeom(void);
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void egeom1(void);
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void egeom2(int);
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// ============================================
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void egeom()
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{
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| 26 |
int i;
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int ia, ib, ic, id;
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double xr, yr, zr, rik, rik2;
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double xia,yia,zia, xib,yib,zib, xic,yic,zic, xid,yid,zid;
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double xab,yab,zab, xcb,ycb,zcb, rab2,rcb2, rcb;
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double dot, cosine,angle, af1, af2;
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double xba,yba,zba, xdc,ydc,zdc, xt,yt,zt,xu,yu,zu;
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double xtu,ytu,ztu, rt2, ru2, rtru, sine, tf1,tf2;
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double t1, t2, df1, df2,target;
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double dt, dt2, e;
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if (minim_values.iprint)
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{
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fprintf(pcmlogfile,"\nFixed Distance Terms \n");
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fprintf(pcmlogfile," At1 At2 R BLen Bconst Eb\n");
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}
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// restrained atoms
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for (i=0; i < restrain_atom.natom_restrain; i++)
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{
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ia = restrain_atom.katom_restrain[i];
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if (atom[ia].use)
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{
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xr = yr = zr = 0.0;
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xr = atom[ia].x - restrain_atom.restrain_position[i][0];
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yr = atom[ia].y - restrain_atom.restrain_position[i][1];
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zr = atom[ia].z - restrain_atom.restrain_position[i][2];
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dt2 = (xr*xr + yr*yr + zr*zr);
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e = units.bndunit *restrain_atom.restrain_const[i]*dt2;
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energies.egeom += e;
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}
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}
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// fixed distances
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for (i=0; i < fx_dist.ndfix; i++)
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{
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ia = fx_dist.kdfix[i][0];
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ib = fx_dist.kdfix[i][1];
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if ( atom[ia].use || atom[ib].use )
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{
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xr = atom[ia].x - atom[ib].x;
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yr = atom[ia].y - atom[ib].y;
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zr = atom[ia].z - atom[ib].z;
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rik2 = xr*xr + yr*yr + zr*zr;
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rik = sqrt(rik2);
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df1 = fx_dist.min_dist[i];
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df2 = fx_dist.max_dist[i];
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target = rik;
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if (rik < df1) target = df1;
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if (rik > df2) target = df2;
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dt = rik - target;
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dt2 = dt*dt;
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e = units.bndunit *fx_dist.fdconst[i]*dt2;
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energies.egeom += e;
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atom[ia].energy += e;
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atom[ib].energy += e;
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if (minim_values.iprint)
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fprintf(pcmlogfile,"Fixed Dist: %2s(%-3d) - %2s(%-3d) %-8.3f %-8.3f %-8.3f %-8.3f = %-8.4f\n",atom[ia].name,ia,atom[ib].name
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,ib, rik, fx_dist.min_dist[i],fx_dist.max_dist[i], fx_dist.fdconst[i],e);
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}
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}
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// fixed angle
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for (i=0; i < fx_angle.nafix; i++)
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{
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ia = fx_angle.kafix[i][0];
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ib = fx_angle.kafix[i][1];
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ic = fx_angle.kafix[i][2];
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if (atom[ia].use || atom[ib].use || atom[ic].use)
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{
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xia = atom[ia].x;
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yia = atom[ia].y;
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zia = atom[ia].z;
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xib = atom[ib].x;
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yib = atom[ib].y;
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zib = atom[ib].z;
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xic = atom[ic].x;
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yic = atom[ic].y;
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zic = atom[ic].z;
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xab = xia - xib;
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yab = yia - yib;
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zab = zia - zib;
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xcb = xic - xib;
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ycb = yic - yib;
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zcb = zic - zib;
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rab2 = xab*xab + yab*yab + zab*zab;
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rcb2 = xcb*xcb + ycb*ycb + zcb*zcb;
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if (rab2 > 0.00001 && rcb2 > 0.00001)
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{
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dot = xab*xcb + yab*ycb + zab*zcb;
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cosine = dot /sqrt(rab2*rcb2);
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if (cosine > 1.0)
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cosine = 1.0;
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if (cosine < -1.0)
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cosine = -1.0;
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angle = radian*acos(cosine);
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af1 = fx_angle.min_ang[i];
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af2 = fx_angle.max_ang[i];
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target = angle;
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if (angle < af1) target = af1;
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if (angle > af2) target = af2;
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dt = angle - target;
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dt2 = dt*dt;
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e = units.angunit*fx_angle.faconst[i]*dt2;
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energies.egeom += e;
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atom[ia].energy += e;
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atom[ib].energy += e;
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atom[ic].energy += e;
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if (minim_values.iprint)
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fprintf(pcmlogfile,"Fixed Angle: %2s(%-3d) - %2s(%-3d) %-8.3f %-8.3f %-8.3f %-8.3f = %-8.4f\n",atom[ia].name,ia,atom[ib].name
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,ib, atom[ic].name,ic, angle, fx_angle.min_ang[i],fx_angle.max_ang[i], fx_angle.faconst[i],e);
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}
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}
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}
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// fixed torsion
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for (i=0; i < fx_torsion.ntfix; i++)
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{
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ia = fx_torsion.ktfix[i][0];
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ib = fx_torsion.ktfix[i][1];
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ic = fx_torsion.ktfix[i][2];
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id = fx_torsion.ktfix[i][3];
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if (atom[ia].use || atom[ib].use || atom[ic].use)
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{
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xia = atom[ia].x;
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yia = atom[ia].y;
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zia = atom[ia].z;
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xib = atom[ib].x;
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yib = atom[ib].y;
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zib = atom[ib].z;
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xic = atom[ic].x;
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yic = atom[ic].y;
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zic = atom[ic].z;
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xid = atom[id].x;
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yid = atom[id].y;
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zid = atom[id].z;
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xba = xib - xia;
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yba = yib - yia;
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zba = zib - zia;
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xcb = xic - xib;
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ycb = yic - yib;
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zcb = zic - zib;
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xdc = xid - xic;
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ydc = yid - yic;
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zdc = zid - zic;
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xt = yba*zcb - ycb*zba;
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yt = zba*xcb - zcb*xba;
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zt = xba*ycb - xcb*yba;
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xu = ycb*zdc - ydc*zcb;
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yu = zcb*xdc - zdc*xcb;
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zu = xcb*ydc - xdc*ycb;
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xtu = yt*zu - yu*zt;
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ytu = zt*xu - zu*xt;
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ztu = xt*yu - xu*yt;
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rt2 = xt*xt + yt*yt + zt*zt;
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ru2 = xu*xu + yu*yu + zu*zu;
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rtru = sqrt(rt2 * ru2);
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if (rtru > 0.0001)
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{
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rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
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cosine = (xt*xu + yt*yu + zt*zu) / rtru;
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sine = (xcb*xtu + ycb*ytu + zcb*ztu) / (rcb*rtru);
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if (cosine > 1.0) cosine = 1.0;
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if (cosine < -1.0) cosine = -1.0;
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angle = radian*acos(cosine);
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if (sine < 0.0) angle = -angle;
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tf1 = fx_torsion.min_tor[i];
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tf2 = fx_torsion.max_tor[i];
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if (angle > tf1 && angle < tf2)
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target = angle;
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else if ( (angle > tf1) && (tf1 > tf2))
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target = angle;
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else if ( (angle < tf2) && (tf1 > tf2))
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target = angle;
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else
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{
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t1 = angle - tf1;
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t2 = angle - tf2;
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if (t1 > 180.0)
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t1 -= 360.0;
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else if (t1 < -180.0)
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t1 += 360.0;
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if (t2 > 180.0)
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t2 -= 360.0;
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else if (t2 < -180.0)
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t2 += 360.0;
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if (fabs(t1) < fabs(t2))
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target = tf1;
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else
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target = tf2;
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}
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dt = angle - target;
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if (dt > 180.0) dt -= 360.0;
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if (dt < -180.0) dt += 360.0;
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dt2 = dt*dt;
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e = units.torsunit*dt2*fx_torsion.ftconst[i];
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energies.egeom += e;
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}
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}
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}
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}
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// =====================================================
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void egeom1()
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{
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int i;
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int ia, ib, ic, id;
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double xr, yr, zr, rik, rik2;
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| 231 |
double xia,yia,zia, xib,yib,zib, xic,yic,zic, xid,yid,zid;
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| 232 |
double xab,yab,zab, xcb,ycb,zcb, rab2,rcb2, rcb;
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| 233 |
double dot, cosine,angle, af1, af2;
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| 234 |
double xba,yba,zba, xdc,ydc,zdc, xt,yt,zt,xu,yu,zu;
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| 235 |
double xtu,ytu,ztu, rt2, ru2, rtru, sine, tf1,tf2;
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| 236 |
double xp,yp,zp, rp, xca,yca,zca, xdb,ydb,zdb;
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| 237 |
double t1, t2, df1, df2,target;
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| 238 |
double dt, dt2, e;
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| 239 |
double de, deddt, dedx, dedy,dedz, terma,termc;
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| 240 |
double dedphi,dedxt,dedyt,dedzt,dedxu,dedyu,dedzu;
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| 241 |
double dedxia,dedyia,dedzia;
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| 242 |
double dedxib,dedyib,dedzib;
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| 243 |
double dedxic,dedyic,dedzic;
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| 244 |
double dedxid,dedyid,dedzid;
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| 245 |
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| 246 |
// restrained atoms
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| 247 |
for (i=0; i < restrain_atom.natom_restrain; i++)
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{
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| 249 |
ia = restrain_atom.katom_restrain[i];
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| 250 |
if (atom[ia].use)
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| 251 |
{
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| 252 |
xr = yr = zr = 0.0;
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| 253 |
xr = atom[ia].x - restrain_atom.restrain_position[i][0];
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| 254 |
yr = atom[ia].y - restrain_atom.restrain_position[i][1];
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| 255 |
zr = atom[ia].z - restrain_atom.restrain_position[i][2];
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| 256 |
rik2 = (xr*xr + yr*yr + zr*zr);
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| 257 |
dt2 = rik2;
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| 258 |
e = units.bndunit *restrain_atom.restrain_const[i]*dt2;
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| 259 |
energies.egeom += e;
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| 260 |
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| 261 |
rik = sqrt(rik2);
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| 262 |
dt = rik;
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| 263 |
if (rik < 0.00001) rik = 1.0;
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| 264 |
de = 2.0*units.bndunit *restrain_atom.restrain_const[i]*dt/rik;
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| 265 |
dedx = de*xr;
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| 266 |
dedy = de*yr;
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| 267 |
dedz = de*zr;
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| 268 |
deriv.degeom[ia][0] += dedx;
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| 269 |
deriv.degeom[ia][1] += dedy;
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| 270 |
deriv.degeom[ia][2] += dedz;
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| 271 |
}
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| 272 |
}
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| 273 |
// fixed distances
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| 274 |
for (i=0; i < fx_dist.ndfix; i++)
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| 275 |
{
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| 276 |
ia = fx_dist.kdfix[i][0];
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| 277 |
ib = fx_dist.kdfix[i][1];
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| 278 |
if ( atom[ia].use || atom[ib].use )
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| 279 |
{
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| 280 |
xr = atom[ia].x - atom[ib].x;
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| 281 |
yr = atom[ia].y - atom[ib].y;
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| 282 |
zr = atom[ia].z - atom[ib].z;
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| 283 |
rik2 = xr*xr + yr*yr + zr*zr;
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| 284 |
rik = sqrt(rik2);
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| 285 |
df1 = fx_dist.min_dist[i];
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| 286 |
df2 = fx_dist.max_dist[i];
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| 287 |
target = rik;
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| 288 |
if (rik < df1) target = df1;
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| 289 |
if (rik > df2) target = df2;
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| 290 |
dt = rik - target;
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| 291 |
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| 292 |
dt2 = dt*dt;
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| 293 |
e = units.bndunit *fx_dist.fdconst[i]*dt2;
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| 294 |
if (rik == 0.0) rik = 1.0;
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| 295 |
energies.egeom += e;
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| 296 |
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| 297 |
de = 2.0*units.bndunit *fx_dist.fdconst[i]*dt/rik;
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| 298 |
dedx = de*xr;
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| 299 |
dedy = de*yr;
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| 300 |
dedz = de*zr;
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| 301 |
deriv.degeom[ia][0] += dedx;
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| 302 |
deriv.degeom[ia][1] += dedy;
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| 303 |
deriv.degeom[ia][2] += dedz;
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| 304 |
deriv.degeom[ib][0] -= dedx;
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| 305 |
deriv.degeom[ib][1] -= dedy;
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| 306 |
deriv.degeom[ib][2] -= dedz;
|
| 307 |
}
|
| 308 |
}
|
| 309 |
// fixed angle
|
| 310 |
for (i=0; i < fx_angle.nafix; i++)
|
| 311 |
{
|
| 312 |
ia = fx_angle.kafix[i][0];
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| 313 |
ib = fx_angle.kafix[i][1];
|
| 314 |
ic = fx_angle.kafix[i][2];
|
| 315 |
if (atom[ia].use || atom[ib].use || atom[ic].use)
|
| 316 |
{
|
| 317 |
xia = atom[ia].x;
|
| 318 |
yia = atom[ia].y;
|
| 319 |
zia = atom[ia].z;
|
| 320 |
xib = atom[ib].x;
|
| 321 |
yib = atom[ib].y;
|
| 322 |
zib = atom[ib].z;
|
| 323 |
xic = atom[ic].x;
|
| 324 |
yic = atom[ic].y;
|
| 325 |
zic = atom[ic].z;
|
| 326 |
xab = xia - xib;
|
| 327 |
yab = yia - yib;
|
| 328 |
zab = zia - zib;
|
| 329 |
xcb = xic - xib;
|
| 330 |
ycb = yic - yib;
|
| 331 |
zcb = zic - zib;
|
| 332 |
rab2 = xab*xab + yab*yab + zab*zab;
|
| 333 |
rcb2 = xcb*xcb + ycb*ycb + zcb*zcb;
|
| 334 |
if (rab2 > 0.00001 && rcb2 > 0.00001)
|
| 335 |
{
|
| 336 |
xp = ycb*zab - zcb*yab;
|
| 337 |
yp = zcb*xab - xcb*zab;
|
| 338 |
zp = xcb*yab - ycb*xab;
|
| 339 |
rp = sqrt(xp*xp + yp*yp + zp*zp);
|
| 340 |
if (rp < 0.00001) rp = 0.00001;
|
| 341 |
dot = xab*xcb + yab*ycb + zab*zcb;
|
| 342 |
cosine = dot /sqrt(rab2*rcb2);
|
| 343 |
if (cosine > 1.0)
|
| 344 |
cosine = 1.0;
|
| 345 |
if (cosine < -1.0)
|
| 346 |
cosine = -1.0;
|
| 347 |
angle = radian*acos(cosine);
|
| 348 |
af1 = fx_angle.min_ang[i];
|
| 349 |
af2 = fx_angle.max_ang[i];
|
| 350 |
target = angle;
|
| 351 |
if (angle < af1) target = af1;
|
| 352 |
if (angle > af2) target = af2;
|
| 353 |
dt = angle - target;
|
| 354 |
dt2 = dt*dt;
|
| 355 |
e = units.angunit*fx_angle.faconst[i]*dt2;
|
| 356 |
energies.egeom += e;
|
| 357 |
|
| 358 |
deddt = 2.0*units.angunit*fx_angle.faconst[i]*dt*radian;
|
| 359 |
terma = -deddt/(rab2*rp);
|
| 360 |
termc = deddt/(rcb2*rp);
|
| 361 |
dedxia = terma * (yab*zp-zab*yp);
|
| 362 |
dedyia = terma * (zab*xp-xab*zp);
|
| 363 |
dedzia = terma * (xab*yp-yab*xp);
|
| 364 |
dedxic = termc * (ycb*zp-zcb*yp);
|
| 365 |
dedyic = termc * (zcb*xp-xcb*zp);
|
| 366 |
dedzic = termc * (xcb*yp-ycb*xp);
|
| 367 |
dedxib = -dedxia - dedxic;
|
| 368 |
dedyib = -dedyia - dedyic;
|
| 369 |
dedzib = -dedzia - dedzic;
|
| 370 |
deriv.degeom[ia][0] += dedxia;
|
| 371 |
deriv.degeom[ia][1] += dedyia;
|
| 372 |
deriv.degeom[ia][2] += dedzia;
|
| 373 |
deriv.degeom[ib][0] += dedxib;
|
| 374 |
deriv.degeom[ib][1] += dedyib;
|
| 375 |
deriv.degeom[ib][2] += dedzib;
|
| 376 |
deriv.degeom[ic][0] += dedxic;
|
| 377 |
deriv.degeom[ic][1] += dedyic;
|
| 378 |
deriv.degeom[ic][2] += dedzic;
|
| 379 |
}
|
| 380 |
}
|
| 381 |
}
|
| 382 |
// fixed torsion
|
| 383 |
for (i=0; i < fx_torsion.ntfix; i++)
|
| 384 |
{
|
| 385 |
ia = fx_torsion.ktfix[i][0];
|
| 386 |
ib = fx_torsion.ktfix[i][1];
|
| 387 |
ic = fx_torsion.ktfix[i][2];
|
| 388 |
id = fx_torsion.ktfix[i][3];
|
| 389 |
if (atom[ia].use || atom[ib].use || atom[ic].use)
|
| 390 |
{
|
| 391 |
xia = atom[ia].x;
|
| 392 |
yia = atom[ia].y;
|
| 393 |
zia = atom[ia].z;
|
| 394 |
xib = atom[ib].x;
|
| 395 |
yib = atom[ib].y;
|
| 396 |
zib = atom[ib].z;
|
| 397 |
xic = atom[ic].x;
|
| 398 |
yic = atom[ic].y;
|
| 399 |
zic = atom[ic].z;
|
| 400 |
xid = atom[id].x;
|
| 401 |
yid = atom[id].y;
|
| 402 |
zid = atom[id].z;
|
| 403 |
xba = xib - xia;
|
| 404 |
yba = yib - yia;
|
| 405 |
zba = zib - zia;
|
| 406 |
xcb = xic - xib;
|
| 407 |
ycb = yic - yib;
|
| 408 |
zcb = zic - zib;
|
| 409 |
xdc = xid - xic;
|
| 410 |
ydc = yid - yic;
|
| 411 |
zdc = zid - zic;
|
| 412 |
xt = yba*zcb - ycb*zba;
|
| 413 |
yt = zba*xcb - zcb*xba;
|
| 414 |
zt = xba*ycb - xcb*yba;
|
| 415 |
xu = ycb*zdc - ydc*zcb;
|
| 416 |
yu = zcb*xdc - zdc*xcb;
|
| 417 |
zu = xcb*ydc - xdc*ycb;
|
| 418 |
xtu = yt*zu - yu*zt;
|
| 419 |
ytu = zt*xu - zu*xt;
|
| 420 |
ztu = xt*yu - xu*yt;
|
| 421 |
rt2 = xt*xt + yt*yt + zt*zt;
|
| 422 |
ru2 = xu*xu + yu*yu + zu*zu;
|
| 423 |
rtru = sqrt(rt2 * ru2);
|
| 424 |
if (rtru > 0.0001)
|
| 425 |
{
|
| 426 |
rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
|
| 427 |
cosine = (xt*xu + yt*yu + zt*zu) / rtru;
|
| 428 |
sine = (xcb*xtu + ycb*ytu + zcb*ztu) / (rcb*rtru);
|
| 429 |
if (cosine > 1.0) cosine = 1.0;
|
| 430 |
if (cosine < -1.0) cosine = -1.0;
|
| 431 |
angle = radian*acos(cosine);
|
| 432 |
if (sine < 0.0) angle = -angle;
|
| 433 |
tf1 = fx_torsion.min_tor[i];
|
| 434 |
tf2 = fx_torsion.max_tor[i];
|
| 435 |
if (angle > tf1 && angle < tf2)
|
| 436 |
target = angle;
|
| 437 |
else if ( (angle > tf1) && (tf1 > tf2))
|
| 438 |
target = angle;
|
| 439 |
else if ( (angle < tf2) && (tf1 > tf2))
|
| 440 |
target = angle;
|
| 441 |
else
|
| 442 |
{
|
| 443 |
t1 = angle - tf1;
|
| 444 |
t2 = angle - tf2;
|
| 445 |
if (t1 > 180.0)
|
| 446 |
t1 -= 360.0;
|
| 447 |
else if (t1 < -180.0)
|
| 448 |
t1 += 360.0;
|
| 449 |
if (t2 > 180.0)
|
| 450 |
t2 -= 360.0;
|
| 451 |
else if (t2 < -180.0)
|
| 452 |
t2 += 360.0;
|
| 453 |
if (fabs(t1) < fabs(t2))
|
| 454 |
target = tf1;
|
| 455 |
else
|
| 456 |
target = tf2;
|
| 457 |
}
|
| 458 |
dt = angle - target;
|
| 459 |
if (dt > 180.0) dt -= 360.0;
|
| 460 |
if (dt < -180.0) dt += 360.0;
|
| 461 |
dt2 = dt*dt;
|
| 462 |
e = units.torsunit*dt2*fx_torsion.ftconst[i];
|
| 463 |
energies.egeom += e;
|
| 464 |
|
| 465 |
dedphi = 2.0*units.torsunit*fx_torsion.ftconst[i]*dt*radian;
|
| 466 |
xca = xic - xia;
|
| 467 |
yca = yic - yia;
|
| 468 |
zca = zic - zia;
|
| 469 |
xdb = xid - xib;
|
| 470 |
ydb = yid - yib;
|
| 471 |
zdb = zid - zib;
|
| 472 |
dedxt = dedphi * (yt*zcb - ycb*zt) / (rt2*rcb);
|
| 473 |
dedyt = dedphi * (zt*xcb - zcb*xt) / (rt2*rcb);
|
| 474 |
dedzt = dedphi * (xt*ycb - xcb*yt) / (rt2*rcb);
|
| 475 |
dedxu = -dedphi * (yu*zcb - ycb*zu) / (ru2*rcb);
|
| 476 |
dedyu = -dedphi * (zu*xcb - zcb*xu) / (ru2*rcb);
|
| 477 |
dedzu = -dedphi * (xu*ycb - xcb*yu) / (ru2*rcb);
|
| 478 |
|
| 479 |
dedxia = zcb*dedyt - ycb*dedzt;
|
| 480 |
dedyia = xcb*dedzt - zcb*dedxt;
|
| 481 |
dedzia = ycb*dedxt - xcb*dedyt;
|
| 482 |
dedxib = yca*dedzt - zca*dedyt + zdc*dedyu - ydc*dedzu;
|
| 483 |
dedyib = zca*dedxt - xca*dedzt + xdc*dedzu - zdc*dedxu;
|
| 484 |
dedzib = xca*dedyt - yca*dedxt + ydc*dedxu - xdc*dedyu;
|
| 485 |
dedxic = zba*dedyt - yba*dedzt + ydb*dedzu - zdb*dedyu;
|
| 486 |
dedyic = xba*dedzt - zba*dedxt + zdb*dedxu - xdb*dedzu;
|
| 487 |
dedzic = yba*dedxt - xba*dedyt + xdb*dedyu - ydb*dedxu;
|
| 488 |
dedxid = zcb*dedyu - ycb*dedzu;
|
| 489 |
dedyid = xcb*dedzu - zcb*dedxu;
|
| 490 |
dedzid = ycb*dedxu - xcb*dedyu;
|
| 491 |
|
| 492 |
deriv.degeom[ia][0] += dedxia;
|
| 493 |
deriv.degeom[ia][1] += dedyia;
|
| 494 |
deriv.degeom[ia][2] += dedzia;
|
| 495 |
deriv.degeom[ib][0] += dedxib;
|
| 496 |
deriv.degeom[ib][1] += dedyib;
|
| 497 |
deriv.degeom[ib][2] += dedzib;
|
| 498 |
deriv.degeom[ic][0] += dedxic;
|
| 499 |
deriv.degeom[ic][1] += dedyic;
|
| 500 |
deriv.degeom[ic][2] += dedzic;
|
| 501 |
deriv.degeom[id][0] += dedxid;
|
| 502 |
deriv.degeom[id][1] += dedyid;
|
| 503 |
deriv.degeom[id][2] += dedzid;
|
| 504 |
}
|
| 505 |
}
|
| 506 |
}
|
| 507 |
}
|
| 508 |
// ==========================================
|
| 509 |
void egeom2(int jatm)
|
| 510 |
{
|
| 511 |
int i,j, ia,ib,ic,id;
|
| 512 |
double xr, yr, zr, rik, rik2;
|
| 513 |
double xia,yia,zia, xib,yib,zib, xic,yic,zic, xid,yid,zid;
|
| 514 |
double xab,yab,zab, xcb,ycb,zcb, rab2,rcb2, rcb;
|
| 515 |
double dot, cosine,angle, af1, af2;
|
| 516 |
double xba,yba,zba, xdc,ydc,zdc, xt,yt,zt,xu,yu,zu;
|
| 517 |
double xtu,ytu,ztu, rt2, ru2, rtru, sine, tf1,tf2;
|
| 518 |
double xp,yp,zp, rp,rp2, xca,yca,zca, xdb,ydb,zdb;
|
| 519 |
double t1, t2, df1, df2,target;
|
| 520 |
double dt, dt2;
|
| 521 |
double de, deddt, terma,termc;
|
| 522 |
double dedphi;
|
| 523 |
double d2e[3][3], d2eddt2, d2edphi2;
|
| 524 |
double term,termx,termy,termz;
|
| 525 |
double xrab,yrab,zrab;
|
| 526 |
double xrcb,yrcb,zrcb;
|
| 527 |
double xabp,yabp,zabp;
|
| 528 |
double xcbp,ycbp,zcbp;
|
| 529 |
double ddtdxia,ddtdyia,ddtdzia;
|
| 530 |
double ddtdxib,ddtdyib,ddtdzib;
|
| 531 |
double ddtdxic,ddtdyic,ddtdzic;
|
| 532 |
double dphidxt,dphidyt,dphidzt;
|
| 533 |
double dphidxu,dphidyu,dphidzu;
|
| 534 |
double dphidxia,dphidyia,dphidzia;
|
| 535 |
double dphidxib,dphidyib,dphidzib;
|
| 536 |
double dphidxic,dphidyic,dphidzic;
|
| 537 |
double dphidxid,dphidyid,dphidzid;
|
| 538 |
double xycb2,xzcb2,yzcb2;
|
| 539 |
double rcbxt,rcbyt,rcbzt,rcbt2;
|
| 540 |
double rcbxu,rcbyu,rcbzu,rcbu2;
|
| 541 |
double dphidxibt,dphidyibt,dphidzibt;
|
| 542 |
double dphidxibu,dphidyibu,dphidzibu;
|
| 543 |
double dphidxict,dphidyict,dphidzict;
|
| 544 |
double dphidxicu,dphidyicu,dphidzicu;
|
| 545 |
double dxiaxia,dyiayia,dziazia;
|
| 546 |
double dxibxib,dyibyib,dzibzib;
|
| 547 |
double dxicxic,dyicyic,dziczic;
|
| 548 |
double dxidxid,dyidyid,dzidzid;
|
| 549 |
double dxiayia,dxiazia,dyiazia;
|
| 550 |
double dxibyib,dxibzib,dyibzib;
|
| 551 |
double dxicyic,dxiczic,dyiczic;
|
| 552 |
double dxidyid,dxidzid,dyidzid;
|
| 553 |
double dxiaxib,dxiayib,dxiazib;
|
| 554 |
double dyiaxib,dyiayib,dyiazib;
|
| 555 |
double dziaxib,dziayib,dziazib;
|
| 556 |
double dxiaxic,dxiayic,dxiazic;
|
| 557 |
double dyiaxic,dyiayic,dyiazic;
|
| 558 |
double dziaxic,dziayic,dziazic;
|
| 559 |
double dxiaxid,dxiayid,dxiazid;
|
| 560 |
double dyiaxid,dyiayid,dyiazid;
|
| 561 |
double dziaxid,dziayid,dziazid;
|
| 562 |
double dxibxia,dxibyia,dxibzia;
|
| 563 |
double dyibxia,dyibyia,dyibzia;
|
| 564 |
double dzibxia,dzibyia,dzibzia;
|
| 565 |
double dxibxic,dxibyic,dxibzic;
|
| 566 |
double dyibxic,dyibyic,dyibzic;
|
| 567 |
double dzibxic,dzibyic,dzibzic;
|
| 568 |
double dxibxid,dxibyid,dxibzid;
|
| 569 |
double dyibxid,dyibyid,dyibzid;
|
| 570 |
double dzibxid,dzibyid,dzibzid;
|
| 571 |
double dxicxid,dxicyid,dxiczid;
|
| 572 |
double dyicxid,dyicyid,dyiczid;
|
| 573 |
double dzicxid,dzicyid,dziczid;
|
| 574 |
|
| 575 |
// restrained atoms
|
| 576 |
for (i=0; i < restrain_atom.natom_restrain; i++)
|
| 577 |
{
|
| 578 |
ia = restrain_atom.katom_restrain[i];
|
| 579 |
if (ia == jatm && atom[ia].use)
|
| 580 |
{
|
| 581 |
xr = yr = zr = 0.0;
|
| 582 |
xr = atom[ia].x - restrain_atom.restrain_position[i][0];
|
| 583 |
yr = atom[ia].y - restrain_atom.restrain_position[i][1];
|
| 584 |
zr = atom[ia].z - restrain_atom.restrain_position[i][2];
|
| 585 |
rik2 = (xr*xr + yr*yr + zr*zr);
|
| 586 |
dt2 = rik2;
|
| 587 |
rik = sqrt(rik2);
|
| 588 |
dt = rik;
|
| 589 |
deddt = 2.0*units.bndunit *restrain_atom.restrain_const[i];
|
| 590 |
if (dt == 0.0) deddt = 0.0;
|
| 591 |
if (rik < 0.00001)
|
| 592 |
{
|
| 593 |
de = deddt;
|
| 594 |
term = 0.0;
|
| 595 |
} else
|
| 596 |
{
|
| 597 |
de = deddt *dt/rik;
|
| 598 |
term = (deddt-de)/rik2;
|
| 599 |
}
|
| 600 |
de = deddt*dt/rik;
|
| 601 |
term = (deddt-de) / rik2;
|
| 602 |
termx = term * xr;
|
| 603 |
termy = term * yr;
|
| 604 |
termz = term * zr;
|
| 605 |
|
| 606 |
d2e[0][0] = termx*xr + de;
|
| 607 |
d2e[0][1] = termx*yr;
|
| 608 |
d2e[0][2] = termx*zr;
|
| 609 |
d2e[1][0] = d2e[0][0];
|
| 610 |
d2e[1][1] = termy*yr + de;
|
| 611 |
d2e[1][2] = termy*zr;
|
| 612 |
d2e[2][0] = d2e[0][2];
|
| 613 |
d2e[2][1] = d2e[1][2];
|
| 614 |
d2e[2][2] = termz*zr + de;
|
| 615 |
|
| 616 |
for (j=0; j < 3; j++)
|
| 617 |
{
|
| 618 |
hess.hessx[ia][j] += d2e[j][0];
|
| 619 |
hess.hessy[ia][j] += d2e[j][1];
|
| 620 |
hess.hessz[ia][j] += d2e[j][2];
|
| 621 |
}
|
| 622 |
}
|
| 623 |
}
|
| 624 |
// fixed distance
|
| 625 |
for (i=0; i < fx_dist.ndfix; i++)
|
| 626 |
{
|
| 627 |
ia = fx_dist.kdfix[i][0];
|
| 628 |
ib = fx_dist.kdfix[i][1];
|
| 629 |
if ( jatm == ia || jatm == ib )
|
| 630 |
{
|
| 631 |
if (jatm == ib)
|
| 632 |
{
|
| 633 |
ib = ia;
|
| 634 |
ia = jatm;
|
| 635 |
}
|
| 636 |
xr = atom[ia].x - atom[ib].x;
|
| 637 |
yr = atom[ia].y - atom[ib].y;
|
| 638 |
zr = atom[ia].z - atom[ib].z;
|
| 639 |
rik2 = xr*xr + yr*yr + zr*zr;
|
| 640 |
rik = sqrt(rik2);
|
| 641 |
df1 = fx_dist.min_dist[i];
|
| 642 |
df2 = fx_dist.max_dist[i];
|
| 643 |
target = rik;
|
| 644 |
if (rik < df1) target = df1;
|
| 645 |
if (rik > df2) target = df2;
|
| 646 |
dt = rik - target;
|
| 647 |
dt2 = dt*dt;
|
| 648 |
deddt = 2.0*units.bndunit *fx_dist.fdconst[i];
|
| 649 |
if (dt == 0.0) deddt = 0.0;
|
| 650 |
if (rik < 0.00001)
|
| 651 |
{
|
| 652 |
rik = 0.0001;
|
| 653 |
rik2 = rik*rik;
|
| 654 |
}
|
| 655 |
de = deddt*dt/rik;
|
| 656 |
term = (deddt-de) / rik2;
|
| 657 |
termx = term * xr;
|
| 658 |
termy = term * yr;
|
| 659 |
termz = term * zr;
|
| 660 |
|
| 661 |
d2e[0][0] = termx*xr + de;
|
| 662 |
d2e[0][1] = termx*yr;
|
| 663 |
d2e[0][2] = termx*zr;
|
| 664 |
d2e[1][0] = d2e[0][0];
|
| 665 |
d2e[1][1] = termy*yr + de;
|
| 666 |
d2e[1][2] = termy*zr;
|
| 667 |
d2e[2][0] = d2e[0][2];
|
| 668 |
d2e[2][1] = d2e[1][2];
|
| 669 |
d2e[2][2] = termz*zr + de;
|
| 670 |
|
| 671 |
for (j=0; j < 3; j++)
|
| 672 |
{
|
| 673 |
hess.hessx[ia][j] += d2e[j][0];
|
| 674 |
hess.hessy[ia][j] += d2e[j][1];
|
| 675 |
hess.hessz[ia][j] += d2e[j][2];
|
| 676 |
hess.hessx[ib][j] -= d2e[j][0];
|
| 677 |
hess.hessy[ib][j] -= d2e[j][1];
|
| 678 |
hess.hessz[ib][j] -= d2e[j][2];
|
| 679 |
}
|
| 680 |
}
|
| 681 |
}
|
| 682 |
// fixed angle
|
| 683 |
for (i=0; i < fx_angle.nafix; i++)
|
| 684 |
{
|
| 685 |
ia = fx_angle.kafix[i][0];
|
| 686 |
ib = fx_angle.kafix[i][1];
|
| 687 |
ic = fx_angle.kafix[i][2];
|
| 688 |
if (ia == jatm || ib == jatm || ic == jatm)
|
| 689 |
{
|
| 690 |
xia = atom[ia].x;
|
| 691 |
yia = atom[ia].y;
|
| 692 |
zia = atom[ia].z;
|
| 693 |
xib = atom[ib].x;
|
| 694 |
yib = atom[ib].y;
|
| 695 |
zib = atom[ib].z;
|
| 696 |
xic = atom[ic].x;
|
| 697 |
yic = atom[ic].y;
|
| 698 |
zic = atom[ic].z;
|
| 699 |
xab = xia - xib;
|
| 700 |
yab = yia - yib;
|
| 701 |
zab = zia - zib;
|
| 702 |
xcb = xic - xib;
|
| 703 |
ycb = yic - yib;
|
| 704 |
zcb = zic - zib;
|
| 705 |
rab2 = xab*xab + yab*yab + zab*zab;
|
| 706 |
rcb2 = xcb*xcb + ycb*ycb + zcb*zcb;
|
| 707 |
if (rab2 > 0.00001 && rcb2 > 0.00001)
|
| 708 |
{
|
| 709 |
xp = ycb*zab - zcb*yab;
|
| 710 |
yp = zcb*xab - xcb*zab;
|
| 711 |
zp = xcb*yab - ycb*xab;
|
| 712 |
rp = sqrt(xp*xp + yp*yp + zp*zp);
|
| 713 |
if (rp < 0.00001) rp = 0.00001;
|
| 714 |
dot = xab*xcb + yab*ycb + zab*zcb;
|
| 715 |
cosine = dot /sqrt(rab2*rcb2);
|
| 716 |
if (cosine > 1.0)
|
| 717 |
cosine = 1.0;
|
| 718 |
if (cosine < -1.0)
|
| 719 |
cosine = -1.0;
|
| 720 |
angle = radian*acos(cosine);
|
| 721 |
af1 = fx_angle.min_ang[i];
|
| 722 |
af2 = fx_angle.max_ang[i];
|
| 723 |
target = angle;
|
| 724 |
if (angle < af1) target = af1;
|
| 725 |
if (angle > af2) target = af2;
|
| 726 |
dt = angle - target;
|
| 727 |
dt2 = dt*dt;
|
| 728 |
deddt = 2.0*units.angunit*fx_angle.faconst[i]*dt*radian;
|
| 729 |
d2eddt2 = 2.0*units.angunit*fx_angle.faconst[i]*radian*radian;
|
| 730 |
if (dt == 0.0) d2edphi2 = 0.0;
|
| 731 |
|
| 732 |
terma = -1.0/(rab2*rp);
|
| 733 |
termc = 1.0/(rcb2*rp);
|
| 734 |
ddtdxia = terma * (yab*zp-zab*yp);
|
| 735 |
ddtdyia = terma * (zab*xp-xab*zp);
|
| 736 |
ddtdzia = terma * (xab*yp-yab*xp);
|
| 737 |
ddtdxic = termc * (ycb*zp-zcb*yp);
|
| 738 |
ddtdyic = termc * (zcb*xp-xcb*zp);
|
| 739 |
ddtdzic = termc * (xcb*yp-ycb*xp);
|
| 740 |
ddtdxib = -ddtdxia - ddtdxic;
|
| 741 |
ddtdyib = -ddtdyia - ddtdyic;
|
| 742 |
ddtdzib = -ddtdzia - ddtdzic;
|
| 743 |
xrab = 2.00 * xab / rab2;
|
| 744 |
yrab = 2.00 * yab / rab2;
|
| 745 |
zrab = 2.00 * zab / rab2;
|
| 746 |
xrcb = 2.00 * xcb / rcb2;
|
| 747 |
yrcb = 2.00 * ycb / rcb2;
|
| 748 |
zrcb = 2.00 * zcb / rcb2;
|
| 749 |
rp2 = 1.00 / (rp*rp);
|
| 750 |
xabp = (yab*zp-zab*yp) * rp2;
|
| 751 |
yabp = (zab*xp-xab*zp) * rp2;
|
| 752 |
zabp = (xab*yp-yab*xp) * rp2;
|
| 753 |
xcbp = (ycb*zp-zcb*yp) * rp2;
|
| 754 |
ycbp = (zcb*xp-xcb*zp) * rp2;
|
| 755 |
zcbp = (xcb*yp-ycb*xp) * rp2;
|
| 756 |
|
| 757 |
dxiaxia = terma*(xab*xcb-dot) + ddtdxia*(xcbp-xrab);
|
| 758 |
dxiayia = terma*(zp+yab*xcb) + ddtdxia*(ycbp-yrab);
|
| 759 |
dxiazia = terma*(zab*xcb-yp) + ddtdxia*(zcbp-zrab);
|
| 760 |
dyiayia = terma*(yab*ycb-dot) + ddtdyia*(ycbp-yrab);
|
| 761 |
dyiazia = terma*(xp+zab*ycb) + ddtdyia*(zcbp-zrab);
|
| 762 |
dziazia = terma*(zab*zcb-dot) + ddtdzia*(zcbp-zrab);
|
| 763 |
dxicxic = termc*(dot-xab*xcb) - ddtdxic*(xabp+xrcb);
|
| 764 |
dxicyic = termc*(zp-ycb*xab) - ddtdxic*(yabp+yrcb);
|
| 765 |
dxiczic = -termc*(yp+zcb*xab) - ddtdxic*(zabp+zrcb);
|
| 766 |
dyicyic = termc*(dot-yab*ycb) - ddtdyic*(yabp+yrcb);
|
| 767 |
dyiczic = termc*(xp-zcb*yab) - ddtdyic*(zabp+zrcb);
|
| 768 |
dziczic = termc*(dot-zab*zcb) - ddtdzic*(zabp+zrcb);
|
| 769 |
dxiaxic = terma*(yab*yab+zab*zab) - ddtdxia*xabp;
|
| 770 |
dxiayic = -terma*xab*yab - ddtdxia*yabp;
|
| 771 |
dxiazic = -terma*xab*zab - ddtdxia*zabp;
|
| 772 |
dyiaxic = -terma*xab*yab - ddtdyia*xabp;
|
| 773 |
dyiayic = terma*(xab*xab+zab*zab) - ddtdyia*yabp;
|
| 774 |
dyiazic = -terma*yab*zab - ddtdyia*zabp;
|
| 775 |
dziaxic = -terma*xab*zab - ddtdzia*xabp;
|
| 776 |
dziayic = -terma*yab*zab - ddtdzia*yabp;
|
| 777 |
dziazic = terma*(xab*xab+yab*yab) - ddtdzia*zabp;
|
| 778 |
|
| 779 |
dxibxia = -dxiaxia - dxiaxic;
|
| 780 |
dxibyia = -dxiayia - dyiaxic;
|
| 781 |
dxibzia = -dxiazia - dziaxic;
|
| 782 |
dyibxia = -dxiayia - dxiayic;
|
| 783 |
dyibyia = -dyiayia - dyiayic;
|
| 784 |
dyibzia = -dyiazia - dziayic;
|
| 785 |
dzibxia = -dxiazia - dxiazic;
|
| 786 |
dzibyia = -dyiazia - dyiazic;
|
| 787 |
dzibzia = -dziazia - dziazic;
|
| 788 |
dxibxic = -dxicxic - dxiaxic;
|
| 789 |
dxibyic = -dxicyic - dxiayic;
|
| 790 |
dxibzic = -dxiczic - dxiazic;
|
| 791 |
dyibxic = -dxicyic - dyiaxic;
|
| 792 |
dyibyic = -dyicyic - dyiayic;
|
| 793 |
dyibzic = -dyiczic - dyiazic;
|
| 794 |
dzibxic = -dxiczic - dziaxic;
|
| 795 |
dzibyic = -dyiczic - dziayic;
|
| 796 |
dzibzic = -dziczic - dziazic;
|
| 797 |
dxibxib = -dxibxia - dxibxic;
|
| 798 |
dxibyib = -dxibyia - dxibyic;
|
| 799 |
dxibzib = -dxibzia - dxibzic;
|
| 800 |
dyibyib = -dyibyia - dyibyic;
|
| 801 |
dyibzib = -dyibzia - dyibzic;
|
| 802 |
dzibzib = -dzibzia - dzibzic;
|
| 803 |
|
| 804 |
if (ia == jatm)
|
| 805 |
{
|
| 806 |
hess.hessx[ia][0] += deddt*dxiaxia + d2eddt2*ddtdxia*ddtdxia;
|
| 807 |
hess.hessx[ia][1] += deddt*dxiayia + d2eddt2*ddtdxia*ddtdyia;
|
| 808 |
hess.hessx[ia][2] += deddt*dxiazia + d2eddt2*ddtdxia*ddtdzia;
|
| 809 |
hess.hessy[ia][0] += deddt*dxiayia + d2eddt2*ddtdyia*ddtdxia;
|
| 810 |
hess.hessy[ia][1] += deddt*dyiayia + d2eddt2*ddtdyia*ddtdyia;
|
| 811 |
hess.hessy[ia][2] += deddt*dyiazia + d2eddt2*ddtdyia*ddtdzia;
|
| 812 |
hess.hessz[ia][0] += deddt*dxiazia + d2eddt2*ddtdzia*ddtdxia;
|
| 813 |
hess.hessz[ia][1] += deddt*dyiazia + d2eddt2*ddtdzia*ddtdyia;
|
| 814 |
hess.hessz[ia][2] += deddt*dziazia + d2eddt2*ddtdzia*ddtdzia;
|
| 815 |
hess.hessx[ib][0] += deddt*dxibxia + d2eddt2*ddtdxia*ddtdxib;
|
| 816 |
hess.hessx[ib][1] += deddt*dyibxia + d2eddt2*ddtdxia*ddtdyib;
|
| 817 |
hess.hessx[ib][2] += deddt*dzibxia + d2eddt2*ddtdxia*ddtdzib;
|
| 818 |
hess.hessy[ib][0] += deddt*dxibyia + d2eddt2*ddtdyia*ddtdxib;
|
| 819 |
hess.hessy[ib][1] += deddt*dyibyia + d2eddt2*ddtdyia*ddtdyib;
|
| 820 |
hess.hessy[ib][2] += deddt*dzibyia + d2eddt2*ddtdyia*ddtdzib;
|
| 821 |
hess.hessz[ib][0] += deddt*dxibzia + d2eddt2*ddtdzia*ddtdxib;
|
| 822 |
hess.hessz[ib][1] += deddt*dyibzia + d2eddt2*ddtdzia*ddtdyib;
|
| 823 |
hess.hessz[ib][2] += deddt*dzibzia + d2eddt2*ddtdzia*ddtdzib;
|
| 824 |
hess.hessx[ic][0] += deddt*dxiaxic + d2eddt2*ddtdxia*ddtdxic;
|
| 825 |
hess.hessx[ic][1] += deddt*dxiayic + d2eddt2*ddtdxia*ddtdyic;
|
| 826 |
hess.hessx[ic][2] += deddt*dxiazic + d2eddt2*ddtdxia*ddtdzic;
|
| 827 |
hess.hessy[ic][0] += deddt*dyiaxic + d2eddt2*ddtdyia*ddtdxic;
|
| 828 |
hess.hessy[ic][1] += deddt*dyiayic + d2eddt2*ddtdyia*ddtdyic;
|
| 829 |
hess.hessy[ic][2] += deddt*dyiazic + d2eddt2*ddtdyia*ddtdzic;
|
| 830 |
hess.hessz[ic][0] += deddt*dziaxic + d2eddt2*ddtdzia*ddtdxic;
|
| 831 |
hess.hessz[ic][1] += deddt*dziayic + d2eddt2*ddtdzia*ddtdyic;
|
| 832 |
hess.hessz[ic][2] += deddt*dziazic + d2eddt2*ddtdzia*ddtdzic;
|
| 833 |
} else if (ib == jatm)
|
| 834 |
{
|
| 835 |
hess.hessx[ib][0] += deddt*dxibxib + d2eddt2*ddtdxib*ddtdxib;
|
| 836 |
hess.hessx[ib][1] += deddt*dxibyib + d2eddt2*ddtdxib*ddtdyib;
|
| 837 |
hess.hessx[ib][2] += deddt*dxibzib + d2eddt2*ddtdxib*ddtdzib;
|
| 838 |
hess.hessy[ib][0] += deddt*dxibyib + d2eddt2*ddtdyib*ddtdxib;
|
| 839 |
hess.hessy[ib][1] += deddt*dyibyib + d2eddt2*ddtdyib*ddtdyib;
|
| 840 |
hess.hessy[ib][2] += deddt*dyibzib + d2eddt2*ddtdyib*ddtdzib;
|
| 841 |
hess.hessz[ib][0] += deddt*dxibzib + d2eddt2*ddtdzib*ddtdxib;
|
| 842 |
hess.hessz[ib][1] += deddt*dyibzib + d2eddt2*ddtdzib*ddtdyib;
|
| 843 |
hess.hessz[ib][2] += deddt*dzibzib + d2eddt2*ddtdzib*ddtdzib;
|
| 844 |
hess.hessx[ia][0] += deddt*dxibxia + d2eddt2*ddtdxib*ddtdxia;
|
| 845 |
hess.hessx[ia][1] += deddt*dxibyia + d2eddt2*ddtdxib*ddtdyia;
|
| 846 |
hess.hessx[ia][2] += deddt*dxibzia + d2eddt2*ddtdxib*ddtdzia;
|
| 847 |
hess.hessy[ia][0] += deddt*dyibxia + d2eddt2*ddtdyib*ddtdxia;
|
| 848 |
hess.hessy[ia][1] += deddt*dyibyia + d2eddt2*ddtdyib*ddtdyia;
|
| 849 |
hess.hessy[ia][2] += deddt*dyibzia + d2eddt2*ddtdyib*ddtdzia;
|
| 850 |
hess.hessz[ia][0] += deddt*dzibxia + d2eddt2*ddtdzib*ddtdxia;
|
| 851 |
hess.hessz[ia][1] += deddt*dzibyia + d2eddt2*ddtdzib*ddtdyia;
|
| 852 |
hess.hessz[ia][2] += deddt*dzibzia + d2eddt2*ddtdzib*ddtdzia;
|
| 853 |
hess.hessx[ic][0] += deddt*dxibxic + d2eddt2*ddtdxib*ddtdxic;
|
| 854 |
hess.hessx[ic][1] += deddt*dxibyic + d2eddt2*ddtdxib*ddtdyic;
|
| 855 |
hess.hessx[ic][2] += deddt*dxibzic + d2eddt2*ddtdxib*ddtdzic;
|
| 856 |
hess.hessy[ic][0] += deddt*dyibxic + d2eddt2*ddtdyib*ddtdxic;
|
| 857 |
hess.hessy[ic][1] += deddt*dyibyic + d2eddt2*ddtdyib*ddtdyic;
|
| 858 |
hess.hessy[ic][2] += deddt*dyibzic + d2eddt2*ddtdyib*ddtdzic;
|
| 859 |
hess.hessz[ic][0] += deddt*dzibxic + d2eddt2*ddtdzib*ddtdxic;
|
| 860 |
hess.hessz[ic][1] += deddt*dzibyic + d2eddt2*ddtdzib*ddtdyic;
|
| 861 |
hess.hessz[ic][2] += deddt*dzibzic + d2eddt2*ddtdzib*ddtdzic;
|
| 862 |
}else if (ic == jatm)
|
| 863 |
{
|
| 864 |
hess.hessx[ic][0] += deddt*dxicxic + d2eddt2*ddtdxic*ddtdxic;
|
| 865 |
hess.hessx[ic][1] += deddt*dxicyic + d2eddt2*ddtdxic*ddtdyic;
|
| 866 |
hess.hessx[ic][2] += deddt*dxiczic + d2eddt2*ddtdxic*ddtdzic;
|
| 867 |
hess.hessy[ic][0] += deddt*dxicyic + d2eddt2*ddtdyic*ddtdxic;
|
| 868 |
hess.hessy[ic][1] += deddt*dyicyic + d2eddt2*ddtdyic*ddtdyic;
|
| 869 |
hess.hessy[ic][2] += deddt*dyiczic + d2eddt2*ddtdyic*ddtdzic;
|
| 870 |
hess.hessz[ic][0] += deddt*dxiczic + d2eddt2*ddtdzic*ddtdxic;
|
| 871 |
hess.hessz[ic][1] += deddt*dyiczic + d2eddt2*ddtdzic*ddtdyic;
|
| 872 |
hess.hessz[ic][2] += deddt*dziczic + d2eddt2*ddtdzic*ddtdzic;
|
| 873 |
hess.hessx[ib][0] += deddt*dxibxic + d2eddt2*ddtdxic*ddtdxib;
|
| 874 |
hess.hessx[ib][1] += deddt*dyibxic + d2eddt2*ddtdxic*ddtdyib;
|
| 875 |
hess.hessx[ib][2] += deddt*dzibxic + d2eddt2*ddtdxic*ddtdzib;
|
| 876 |
hess.hessy[ib][0] += deddt*dxibyic + d2eddt2*ddtdyic*ddtdxib;
|
| 877 |
hess.hessy[ib][1] += deddt*dyibyic + d2eddt2*ddtdyic*ddtdyib;
|
| 878 |
hess.hessy[ib][2] += deddt*dzibyic + d2eddt2*ddtdyic*ddtdzib;
|
| 879 |
hess.hessz[ib][0] += deddt*dxibzic + d2eddt2*ddtdzic*ddtdxib;
|
| 880 |
hess.hessz[ib][1] += deddt*dyibzic + d2eddt2*ddtdzic*ddtdyib;
|
| 881 |
hess.hessz[ib][2] += deddt*dzibzic + d2eddt2*ddtdzic*ddtdzib;
|
| 882 |
hess.hessx[ia][0] += deddt*dxiaxic + d2eddt2*ddtdxic*ddtdxia;
|
| 883 |
hess.hessx[ia][1] += deddt*dyiaxic + d2eddt2*ddtdxic*ddtdyia;
|
| 884 |
hess.hessx[ia][2] += deddt*dziaxic + d2eddt2*ddtdxic*ddtdzia;
|
| 885 |
hess.hessy[ia][0] += deddt*dxiayic + d2eddt2*ddtdyic*ddtdxia;
|
| 886 |
hess.hessy[ia][1] += deddt*dyiayic + d2eddt2*ddtdyic*ddtdyia;
|
| 887 |
hess.hessy[ia][2] += deddt*dziayic + d2eddt2*ddtdyic*ddtdzia;
|
| 888 |
hess.hessz[ia][0] += deddt*dxiazic + d2eddt2*ddtdzic*ddtdxia;
|
| 889 |
hess.hessz[ia][1] += deddt*dyiazic + d2eddt2*ddtdzic*ddtdyia;
|
| 890 |
hess.hessz[ia][2] += deddt*dziazic + d2eddt2*ddtdzic*ddtdzia;
|
| 891 |
}
|
| 892 |
}
|
| 893 |
}
|
| 894 |
}
|
| 895 |
// fixed torsion
|
| 896 |
for (i=0; i < fx_torsion.ntfix; i++)
|
| 897 |
{
|
| 898 |
ia = fx_torsion.ktfix[i][0];
|
| 899 |
ib = fx_torsion.ktfix[i][1];
|
| 900 |
ic = fx_torsion.ktfix[i][2];
|
| 901 |
id = fx_torsion.ktfix[i][3];
|
| 902 |
if (ia == jatm || ib == jatm || ic == jatm || id == jatm )
|
| 903 |
{
|
| 904 |
xia = atom[ia].x;
|
| 905 |
yia = atom[ia].y;
|
| 906 |
zia = atom[ia].z;
|
| 907 |
xib = atom[ib].x;
|
| 908 |
yib = atom[ib].y;
|
| 909 |
zib = atom[ib].z;
|
| 910 |
xic = atom[ic].x;
|
| 911 |
yic = atom[ic].y;
|
| 912 |
zic = atom[ic].z;
|
| 913 |
xid = atom[id].x;
|
| 914 |
yid = atom[id].y;
|
| 915 |
zid = atom[id].z;
|
| 916 |
xba = xib - xia;
|
| 917 |
yba = yib - yia;
|
| 918 |
zba = zib - zia;
|
| 919 |
xcb = xic - xib;
|
| 920 |
ycb = yic - yib;
|
| 921 |
zcb = zic - zib;
|
| 922 |
xdc = xid - xic;
|
| 923 |
ydc = yid - yic;
|
| 924 |
zdc = zid - zic;
|
| 925 |
xt = yba*zcb - ycb*zba;
|
| 926 |
yt = zba*xcb - zcb*xba;
|
| 927 |
zt = xba*ycb - xcb*yba;
|
| 928 |
xu = ycb*zdc - ydc*zcb;
|
| 929 |
yu = zcb*xdc - zdc*xcb;
|
| 930 |
zu = xcb*ydc - xdc*ycb;
|
| 931 |
xtu = yt*zu - yu*zt;
|
| 932 |
ytu = zt*xu - zu*xt;
|
| 933 |
ztu = xt*yu - xu*yt;
|
| 934 |
rt2 = xt*xt + yt*yt + zt*zt;
|
| 935 |
ru2 = xu*xu + yu*yu + zu*zu;
|
| 936 |
rtru = sqrt(rt2 * ru2);
|
| 937 |
if (rtru > 0.0001)
|
| 938 |
{
|
| 939 |
rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
|
| 940 |
cosine = (xt*xu + yt*yu + zt*zu) / rtru;
|
| 941 |
sine = (xcb*xtu + ycb*ytu + zcb*ztu) / (rcb*rtru);
|
| 942 |
if (cosine > 1.0) cosine = 1.0;
|
| 943 |
if (cosine < -1.0) cosine = -1.0;
|
| 944 |
angle = radian*acos(cosine);
|
| 945 |
if (sine < 0.0) angle = -angle;
|
| 946 |
tf1 = fx_torsion.min_tor[i];
|
| 947 |
tf2 = fx_torsion.max_tor[i];
|
| 948 |
if (angle > tf1 && angle < tf2)
|
| 949 |
target = angle;
|
| 950 |
else if ( (angle > tf1) && (tf1 > tf2))
|
| 951 |
target = angle;
|
| 952 |
else if ( (angle < tf2) && (tf1 > tf2))
|
| 953 |
target = angle;
|
| 954 |
else
|
| 955 |
{
|
| 956 |
t1 = angle - tf1;
|
| 957 |
t2 = angle - tf2;
|
| 958 |
if (t1 > 180.0)
|
| 959 |
t1 -= 360.0;
|
| 960 |
else if (t1 < -180.0)
|
| 961 |
t1 += 360.0;
|
| 962 |
if (t2 > 180.0)
|
| 963 |
t2 -= 360.0;
|
| 964 |
else if (t2 < -180.0)
|
| 965 |
t2 += 360.0;
|
| 966 |
if (fabs(t1) < fabs(t2))
|
| 967 |
target = tf1;
|
| 968 |
else
|
| 969 |
target = tf2;
|
| 970 |
}
|
| 971 |
dt = angle - target;
|
| 972 |
if (dt > 180.0) dt -= 360.0;
|
| 973 |
if (dt < -180.0) dt += 360.0;
|
| 974 |
dt2 = dt*dt;
|
| 975 |
dedphi = 2.0*units.torsunit*fx_torsion.ftconst[i]*dt;
|
| 976 |
d2edphi2 = 2.0*units.torsunit*fx_torsion.ftconst[i]*radian*radian;
|
| 977 |
if (dt < 0.000001) d2edphi2 = 0.0;
|
| 978 |
|
| 979 |
xca = xic - xia;
|
| 980 |
yca = yic - yia;
|
| 981 |
zca = zic - zia;
|
| 982 |
xdb = xid - xib;
|
| 983 |
ydb = yid - yib;
|
| 984 |
zdb = zid - zib;
|
| 985 |
dphidxt = (yt*zcb - ycb*zt) / (rt2*rcb);
|
| 986 |
dphidyt = (zt*xcb - zcb*xt) / (rt2*rcb);
|
| 987 |
dphidzt = (xt*ycb - xcb*yt) / (rt2*rcb);
|
| 988 |
dphidxu = -(yu*zcb - ycb*zu) / (ru2*rcb);
|
| 989 |
dphidyu = -(zu*xcb - zcb*xu) / (ru2*rcb);
|
| 990 |
dphidzu = -(xu*ycb - xcb*yu) / (ru2*rcb);
|
| 991 |
|
| 992 |
xycb2 = xcb*xcb + ycb*ycb;
|
| 993 |
xzcb2 = xcb*xcb + zcb*zcb;
|
| 994 |
yzcb2 = ycb*ycb + zcb*zcb;
|
| 995 |
rcbxt = -2.00 * rcb * dphidxt;
|
| 996 |
rcbyt = -2.00 * rcb * dphidyt;
|
| 997 |
rcbzt = -2.00 * rcb * dphidzt;
|
| 998 |
rcbt2 = rcb * rt2;
|
| 999 |
rcbxu = 2.00 * rcb * dphidxu;
|
| 1000 |
rcbyu = 2.00 * rcb * dphidyu;
|
| 1001 |
rcbzu = 2.00 * rcb * dphidzu;
|
| 1002 |
rcbu2 = rcb * ru2;
|
| 1003 |
dphidxibt = yca*dphidzt - zca*dphidyt;
|
| 1004 |
dphidxibu = zdc*dphidyu - ydc*dphidzu;
|
| 1005 |
dphidyibt = zca*dphidxt - xca*dphidzt;
|
| 1006 |
dphidyibu = xdc*dphidzu - zdc*dphidxu;
|
| 1007 |
dphidzibt = xca*dphidyt - yca*dphidxt;
|
| 1008 |
dphidzibu = ydc*dphidxu - xdc*dphidyu;
|
| 1009 |
dphidxict = zba*dphidyt - yba*dphidzt;
|
| 1010 |
dphidxicu = ydb*dphidzu - zdb*dphidyu;
|
| 1011 |
dphidyict = xba*dphidzt - zba*dphidxt;
|
| 1012 |
dphidyicu = zdb*dphidxu - xdb*dphidzu;
|
| 1013 |
dphidzict = yba*dphidxt - xba*dphidyt;
|
| 1014 |
dphidzicu = xdb*dphidyu - ydb*dphidxu;
|
| 1015 |
|
| 1016 |
dphidxia = zcb*dphidyt - ycb*dphidzt;
|
| 1017 |
dphidyia = xcb*dphidzt - zcb*dphidxt;
|
| 1018 |
dphidzia = ycb*dphidxt - xcb*dphidyt;
|
| 1019 |
dphidxib = dphidxibt + dphidxibu;
|
| 1020 |
dphidyib = dphidyibt + dphidyibu;
|
| 1021 |
dphidzib = dphidzibt + dphidzibu;
|
| 1022 |
dphidxic = dphidxict + dphidxicu;
|
| 1023 |
dphidyic = dphidyict + dphidyicu;
|
| 1024 |
dphidzic = dphidzict + dphidzicu;
|
| 1025 |
dphidxid = zcb*dphidyu - ycb*dphidzu;
|
| 1026 |
dphidyid = xcb*dphidzu - zcb*dphidxu;
|
| 1027 |
dphidzid = ycb*dphidxu - xcb*dphidyu;
|
| 1028 |
|
| 1029 |
dxiaxia = rcbxt*dphidxia;
|
| 1030 |
dxiayia = rcbxt*dphidyia - zcb*rcb/rt2;
|
| 1031 |
dxiazia = rcbxt*dphidzia + ycb*rcb/rt2;
|
| 1032 |
dxiaxic = rcbxt*dphidxict + xcb*xt/rcbt2;
|
| 1033 |
dxiayic = rcbxt*dphidyict - dphidzt - (xba*zcb*xcb+zba*yzcb2)/rcbt2;
|
| 1034 |
dxiazic = rcbxt*dphidzict + dphidyt + (xba*ycb*xcb+yba*yzcb2)/rcbt2;
|
| 1035 |
dxiaxid = 0.00;
|
| 1036 |
dxiayid = 0.00;
|
| 1037 |
dxiazid = 0.00;
|
| 1038 |
dyiayia = rcbyt*dphidyia;
|
| 1039 |
dyiazia = rcbyt*dphidzia - xcb*rcb/rt2;
|
| 1040 |
dyiaxib = rcbyt*dphidxibt - dphidzt - (yca*zcb*ycb+zca*xzcb2)/rcbt2;
|
| 1041 |
dyiaxic = rcbyt*dphidxict + dphidzt + (yba*zcb*ycb+zba*xzcb2)/rcbt2;
|
| 1042 |
dyiayic = rcbyt*dphidyict + ycb*yt/rcbt2;
|
| 1043 |
dyiazic = rcbyt*dphidzict - dphidxt - (yba*xcb*ycb+xba*xzcb2)/rcbt2;
|
| 1044 |
dyiaxid = 0.00;
|
| 1045 |
dyiayid = 0.00;
|
| 1046 |
dyiazid = 0.00;
|
| 1047 |
dziazia = rcbzt*dphidzia;
|
| 1048 |
dziaxib = rcbzt*dphidxibt + dphidyt + (zca*ycb*zcb+yca*xycb2)/rcbt2;
|
| 1049 |
dziayib = rcbzt*dphidyibt - dphidxt - (zca*xcb*zcb+xca*xycb2)/rcbt2;
|
| 1050 |
dziaxic = rcbzt*dphidxict - dphidyt - (zba*ycb*zcb+yba*xycb2)/rcbt2;
|
| 1051 |
dziayic = rcbzt*dphidyict + dphidxt + (zba*xcb*zcb+xba*xycb2)/rcbt2;
|
| 1052 |
dziazic = rcbzt*dphidzict + zcb*zt/rcbt2;
|
| 1053 |
dziaxid = 0.00;
|
| 1054 |
dziayid = 0.00;
|
| 1055 |
dziazid = 0.00;
|
| 1056 |
dxibxic = -xcb*dphidxib/(rcb*rcb) - (yca*(zba*xcb+yt)-zca*(yba*xcb-zt))/rcbt2
|
| 1057 |
- 2.00*(yt*zba-yba*zt)*dphidxibt/rt2 - (zdc*(ydb*xcb+zu)-ydc*(zdb*xcb-yu))/rcbu2
|
| 1058 |
+ 2.00*(yu*zdb-ydb*zu)*dphidxibu/ru2;
|
| 1059 |
dxibyic = -ycb*dphidxib/(rcb*rcb) + dphidzt + dphidzu
|
| 1060 |
- (yca*(zba*ycb-xt)+zca*(xba*xcb+zcb*zba))/rcbt2
|
| 1061 |
- 2.00*(zt*xba-zba*xt)*dphidxibt/rt2
|
| 1062 |
+ (zdc*(xdb*xcb+zcb*zdb)+ydc*(zdb*ycb+xu))/rcbu2
|
| 1063 |
+ 2.00*(zu*xdb-zdb*xu)*dphidxibu/ru2;
|
| 1064 |
dxibxid = rcbxu*dphidxibu + xcb*xu/rcbu2;
|
| 1065 |
dxibyid = rcbyu*dphidxibu - dphidzu - (ydc*zcb*ycb+zdc*xzcb2)/rcbu2;
|
| 1066 |
dxibzid = rcbzu*dphidxibu + dphidyu + (zdc*ycb*zcb+ydc*xycb2)/rcbu2;
|
| 1067 |
dyibzib = ycb*dphidzib/(rcb*rcb) - (xca*(xca*xcb+zcb*zca)+yca*(ycb*xca+zt))/rcbt2
|
| 1068 |
- 2.00*(xt*zca-xca*zt)*dphidzibt/rt2
|
| 1069 |
+ (ydc*(xdc*ycb-zu)+xdc*(xdc*xcb+zcb*zdc))/rcbu2
|
| 1070 |
+ 2.00*(xu*zdc-xdc*zu)*dphidzibu/ru2;
|
| 1071 |
dyibxic = -xcb*dphidyib/(rcb*rcb) - dphidzt - dphidzu + (xca*(zba*xcb+yt)+zca*(zba*zcb+ycb*yba))/rcbt2
|
| 1072 |
- 2.00*(yt*zba-yba*zt)*dphidyibt/rt2
|
| 1073 |
- (zdc*(zdb*zcb+ycb*ydb)+xdc*(zdb*xcb-yu))/rcbu2
|
| 1074 |
+ 2.00*(yu*zdb-ydb*zu)*dphidyibu/ru2;
|
| 1075 |
dyibyic = -ycb*dphidyib/(rcb*rcb) - (zca*(xba*ycb+zt)-xca*(zba*ycb-xt))/rcbt2
|
| 1076 |
- 2.00*(zt*xba-zba*xt)*dphidyibt/rt2
|
| 1077 |
- (xdc*(zdb*ycb+xu)-zdc*(xdb*ycb-zu))/rcbu2
|
| 1078 |
+ 2.00*(zu*xdb-zdb*xu)*dphidyibu/ru2;
|
| 1079 |
dyibxid = rcbxu*dphidyibu + dphidzu + (xdc*zcb*xcb+zdc*yzcb2)/rcbu2;
|
| 1080 |
dyibyid = rcbyu*dphidyibu + ycb*yu/rcbu2;
|
| 1081 |
dyibzid = rcbzu*dphidyibu - dphidxu - (zdc*xcb*zcb+xdc*xycb2)/rcbu2;
|
| 1082 |
dzibxic = -xcb*dphidzib/(rcb*rcb) + dphidyt + dphidyu - (xca*(yba*xcb-zt)+yca*(zba*zcb+ycb*yba))/rcbt2
|
| 1083 |
- 2.00*(yt*zba-yba*zt)*dphidzibt/rt2
|
| 1084 |
+ (ydc*(zdb*zcb+ycb*ydb)+xdc*(ydb*xcb+zu))/rcbu2
|
| 1085 |
+ 2.00*(yu*zdb-ydb*zu)*dphidzibu/ru2;
|
| 1086 |
dzibzic = -zcb*dphidzib/(rcb*rcb) - (xca*(yba*zcb+xt)-yca*(xba*zcb-yt))/rcbt2
|
| 1087 |
- 2.00*(xt*yba-xba*yt)*dphidzibt/rt2
|
| 1088 |
- (ydc*(xdb*zcb+yu)-xdc*(ydb*zcb-xu))/rcbu2
|
| 1089 |
+ 2.00*(xu*ydb-xdb*yu)*dphidzibu/ru2;
|
| 1090 |
dzibxid = rcbxu*dphidzibu - dphidyu - (xdc*ycb*xcb+ydc*yzcb2)/rcbu2;
|
| 1091 |
dzibyid = rcbyu*dphidzibu + dphidxu + (ydc*xcb*ycb+xdc*xzcb2)/rcbu2;
|
| 1092 |
dzibzid = rcbzu*dphidzibu + zcb*zu/rcbu2;
|
| 1093 |
dxicxid = rcbxu*dphidxicu - xcb*(zdb*ycb-ydb*zcb)/rcbu2;
|
| 1094 |
dxicyid = rcbyu*dphidxicu + dphidzu + (ydb*zcb*ycb+zdb*xzcb2)/rcbu2;
|
| 1095 |
dxiczid = rcbzu*dphidxicu - dphidyu - (zdb*ycb*zcb+ydb*xycb2)/rcbu2;
|
| 1096 |
dyicxid = rcbxu*dphidyicu - dphidzu - (xdb*zcb*xcb+zdb*yzcb2)/rcbu2;
|
| 1097 |
dyicyid = rcbyu*dphidyicu - ycb*(xdb*zcb-zdb*xcb)/rcbu2;
|
| 1098 |
dyiczid = rcbzu*dphidyicu + dphidxu + (zdb*xcb*zcb+xdb*xycb2)/rcbu2;
|
| 1099 |
dzicxid = rcbxu*dphidzicu + dphidyu + (xdb*ycb*xcb+ydb*yzcb2)/rcbu2;
|
| 1100 |
dzicyid = rcbyu*dphidzicu - dphidxu - (ydb*xcb*ycb+xdb*xzcb2)/rcbu2;
|
| 1101 |
dziczid = rcbzu*dphidzicu - zcb*(ydb*xcb-xdb*ycb)/rcbu2;
|
| 1102 |
dxidxid = rcbxu*dphidxid;
|
| 1103 |
dxidyid = rcbxu*dphidyid + zcb*rcb/ru2;
|
| 1104 |
dxidzid = rcbxu*dphidzid - ycb*rcb/ru2;
|
| 1105 |
dyidyid = rcbyu*dphidyid;
|
| 1106 |
dyidzid = rcbyu*dphidzid + xcb*rcb/ru2;
|
| 1107 |
dzidzid = rcbzu*dphidzid;
|
| 1108 |
|
| 1109 |
dxiaxib = -dxiaxia - dxiaxic - dxiaxid;
|
| 1110 |
dxiayib = -dxiayia - dxiayic - dxiayid;
|
| 1111 |
dxiazib = -dxiazia - dxiazic - dxiazid;
|
| 1112 |
dyiayib = -dyiayia - dyiayic - dyiayid;
|
| 1113 |
dyiazib = -dyiazia - dyiazic - dyiazid;
|
| 1114 |
dziazib = -dziazia - dziazic - dziazid;
|
| 1115 |
dxibxib = -dxiaxib - dxibxic - dxibxid;
|
| 1116 |
dxibyib = -dyiaxib - dxibyic - dxibyid;
|
| 1117 |
dxibzib = -dxiazib - dzibxic - dzibxid;
|
| 1118 |
dxibzic = -dziaxib - dxibzib - dxibzid;
|
| 1119 |
dyibyib = -dyiayib - dyibyic - dyibyid;
|
| 1120 |
dyibzic = -dziayib - dyibzib - dyibzid;
|
| 1121 |
dzibzib = -dziazib - dzibzic - dzibzid;
|
| 1122 |
dzibyic = -dyiazib - dyibzib - dzibyid;
|
| 1123 |
dxicxic = -dxiaxic - dxibxic - dxicxid;
|
| 1124 |
dxicyic = -dyiaxic - dyibxic - dxicyid;
|
| 1125 |
dxiczic = -dziaxic - dzibxic - dxiczid;
|
| 1126 |
dyicyic = -dyiayic - dyibyic - dyicyid;
|
| 1127 |
dyiczic = -dziayic - dzibyic - dyiczid;
|
| 1128 |
dziczic = -dziazic - dzibzic - dziczid;
|
| 1129 |
if (jatm == ia)
|
| 1130 |
{
|
| 1131 |
hess.hessx[ia][0] += dedphi*dxiaxia + d2edphi2*dphidxia*dphidxia;
|
| 1132 |
hess.hessy[ia][0] += dedphi*dxiayia + d2edphi2*dphidxia*dphidyia;
|
| 1133 |
hess.hessz[ia][0] += dedphi*dxiazia + d2edphi2*dphidxia*dphidzia;
|
| 1134 |
hess.hessx[ia][1] += dedphi*dxiayia + d2edphi2*dphidxia*dphidyia;
|
| 1135 |
hess.hessy[ia][1] += dedphi*dyiayia + d2edphi2*dphidyia*dphidyia;
|
| 1136 |
hess.hessz[ia][1] += dedphi*dyiazia + d2edphi2*dphidyia*dphidzia;
|
| 1137 |
hess.hessx[ia][2] += dedphi*dxiazia + d2edphi2*dphidxia*dphidzia;
|
| 1138 |
hess.hessy[ia][2] += dedphi*dyiazia + d2edphi2*dphidyia*dphidzia;
|
| 1139 |
hess.hessz[ia][2] += dedphi*dziazia + d2edphi2*dphidzia*dphidzia;
|
| 1140 |
hess.hessx[ib][0] += dedphi*dxiaxib + d2edphi2*dphidxia*dphidxib;
|
| 1141 |
hess.hessy[ib][0] += dedphi*dyiaxib + d2edphi2*dphidyia*dphidxib;
|
| 1142 |
hess.hessz[ib][0] += dedphi*dziaxib + d2edphi2*dphidzia*dphidxib;
|
| 1143 |
hess.hessx[ib][1] += dedphi*dxiayib + d2edphi2*dphidxia*dphidyib;
|
| 1144 |
hess.hessy[ib][1] += dedphi*dyiayib + d2edphi2*dphidyia*dphidyib;
|
| 1145 |
hess.hessz[ib][1] += dedphi*dziayib + d2edphi2*dphidzia*dphidyib;
|
| 1146 |
hess.hessx[ib][2] += dedphi*dxiazib + d2edphi2*dphidxia*dphidzib;
|
| 1147 |
hess.hessy[ib][2] += dedphi*dyiazib + d2edphi2*dphidyia*dphidzib;
|
| 1148 |
hess.hessz[ib][2] += dedphi*dziazib + d2edphi2*dphidzia*dphidzib;
|
| 1149 |
hess.hessx[ic][0] += dedphi*dxiaxic + d2edphi2*dphidxia*dphidxic;
|
| 1150 |
hess.hessy[ic][0] += dedphi*dyiaxic + d2edphi2*dphidyia*dphidxic;
|
| 1151 |
hess.hessz[ic][0] += dedphi*dziaxic + d2edphi2*dphidzia*dphidxic;
|
| 1152 |
hess.hessx[ic][1] += dedphi*dxiayic + d2edphi2*dphidxia*dphidyic;
|
| 1153 |
hess.hessy[ic][1] += dedphi*dyiayic + d2edphi2*dphidyia*dphidyic;
|
| 1154 |
hess.hessz[ic][1] += dedphi*dziayic + d2edphi2*dphidzia*dphidyic;
|
| 1155 |
hess.hessx[ic][2] += dedphi*dxiazic + d2edphi2*dphidxia*dphidzic;
|
| 1156 |
hess.hessy[ic][2] += dedphi*dyiazic + d2edphi2*dphidyia*dphidzic;
|
| 1157 |
hess.hessz[ic][2] += dedphi*dziazic + d2edphi2*dphidzia*dphidzic;
|
| 1158 |
hess.hessx[id][0] += dedphi*dxiaxid + d2edphi2*dphidxia*dphidxid;
|
| 1159 |
hess.hessy[id][0] += dedphi*dyiaxid + d2edphi2*dphidyia*dphidxid;
|
| 1160 |
hess.hessz[id][0] += dedphi*dziaxid + d2edphi2*dphidzia*dphidxid;
|
| 1161 |
hess.hessx[id][1] += dedphi*dxiayid + d2edphi2*dphidxia*dphidyid;
|
| 1162 |
hess.hessy[id][1] += dedphi*dyiayid + d2edphi2*dphidyia*dphidyid;
|
| 1163 |
hess.hessz[id][1] += dedphi*dziayid + d2edphi2*dphidzia*dphidyid;
|
| 1164 |
hess.hessx[id][2] += dedphi*dxiazid + d2edphi2*dphidxia*dphidzid;
|
| 1165 |
hess.hessy[id][2] += dedphi*dyiazid + d2edphi2*dphidyia*dphidzid;
|
| 1166 |
hess.hessz[id][2] += dedphi*dziazid + d2edphi2*dphidzia*dphidzid;
|
| 1167 |
}else if (jatm == ib)
|
| 1168 |
{
|
| 1169 |
hess.hessx[ib][0] += dedphi*dxibxib + d2edphi2*dphidxib*dphidxib;
|
| 1170 |
hess.hessy[ib][0] += dedphi*dxibyib + d2edphi2*dphidxib*dphidyib;
|
| 1171 |
hess.hessz[ib][0] += dedphi*dxibzib + d2edphi2*dphidxib*dphidzib;
|
| 1172 |
hess.hessx[ib][1] += dedphi*dxibyib + d2edphi2*dphidxib*dphidyib;
|
| 1173 |
hess.hessy[ib][1] += dedphi*dyibyib + d2edphi2*dphidyib*dphidyib;
|
| 1174 |
hess.hessz[ib][1] += dedphi*dyibzib + d2edphi2*dphidyib*dphidzib;
|
| 1175 |
hess.hessx[ib][2] += dedphi*dxibzib + d2edphi2*dphidxib*dphidzib;
|
| 1176 |
hess.hessy[ib][2] += dedphi*dyibzib + d2edphi2*dphidyib*dphidzib;
|
| 1177 |
hess.hessz[ib][2] += dedphi*dzibzib + d2edphi2*dphidzib*dphidzib;
|
| 1178 |
hess.hessx[ia][0] += dedphi*dxiaxib + d2edphi2*dphidxib*dphidxia;
|
| 1179 |
hess.hessy[ia][0] += dedphi*dxiayib + d2edphi2*dphidyib*dphidxia;
|
| 1180 |
hess.hessz[ia][0] += dedphi*dxiazib + d2edphi2*dphidzib*dphidxia;
|
| 1181 |
hess.hessx[ia][1] += dedphi*dyiaxib + d2edphi2*dphidxib*dphidyia;
|
| 1182 |
hess.hessy[ia][1] += dedphi*dyiayib + d2edphi2*dphidyib*dphidyia;
|
| 1183 |
hess.hessz[ia][1] += dedphi*dyiazib + d2edphi2*dphidzib*dphidyia;
|
| 1184 |
hess.hessx[ia][2] += dedphi*dziaxib + d2edphi2*dphidxib*dphidzia;
|
| 1185 |
hess.hessy[ia][2] += dedphi*dziayib + d2edphi2*dphidyib*dphidzia;
|
| 1186 |
hess.hessz[ia][2] += dedphi*dziazib + d2edphi2*dphidzib*dphidzia;
|
| 1187 |
hess.hessx[ic][0] += dedphi*dxibxic + d2edphi2*dphidxib*dphidxic;
|
| 1188 |
hess.hessy[ic][0] += dedphi*dyibxic + d2edphi2*dphidyib*dphidxic;
|
| 1189 |
hess.hessz[ic][0] += dedphi*dzibxic + d2edphi2*dphidzib*dphidxic;
|
| 1190 |
hess.hessx[ic][1] += dedphi*dxibyic + d2edphi2*dphidxib*dphidyic;
|
| 1191 |
hess.hessy[ic][1] += dedphi*dyibyic + d2edphi2*dphidyib*dphidyic;
|
| 1192 |
hess.hessz[ic][1] += dedphi*dzibyic + d2edphi2*dphidzib*dphidyic;
|
| 1193 |
hess.hessx[ic][2] += dedphi*dxibzic + d2edphi2*dphidxib*dphidzic;
|
| 1194 |
hess.hessy[ic][2] += dedphi*dyibzic + d2edphi2*dphidyib*dphidzic;
|
| 1195 |
hess.hessz[ic][2] += dedphi*dzibzic + d2edphi2*dphidzib*dphidzic;
|
| 1196 |
hess.hessx[id][0] += dedphi*dxibxid + d2edphi2*dphidxib*dphidxid;
|
| 1197 |
hess.hessy[id][0] += dedphi*dyibxid + d2edphi2*dphidyib*dphidxid;
|
| 1198 |
hess.hessz[id][0] += dedphi*dzibxid + d2edphi2*dphidzib*dphidxid;
|
| 1199 |
hess.hessx[id][1] += dedphi*dxibyid + d2edphi2*dphidxib*dphidyid;
|
| 1200 |
hess.hessy[id][1] += dedphi*dyibyid + d2edphi2*dphidyib*dphidyid;
|
| 1201 |
hess.hessz[id][1] += dedphi*dzibyid + d2edphi2*dphidzib*dphidyid;
|
| 1202 |
hess.hessx[id][2] += dedphi*dxibzid + d2edphi2*dphidxib*dphidzid;
|
| 1203 |
hess.hessy[id][2] += dedphi*dyibzid + d2edphi2*dphidyib*dphidzid;
|
| 1204 |
hess.hessz[id][2] += dedphi*dzibzid + d2edphi2*dphidzib*dphidzid;
|
| 1205 |
}else if (jatm == ic)
|
| 1206 |
{
|
| 1207 |
hess.hessx[ic][0] += dedphi*dxicxic + d2edphi2*dphidxic*dphidxic;
|
| 1208 |
hess.hessy[ic][0] += dedphi*dxicyic + d2edphi2*dphidxic*dphidyic;
|
| 1209 |
hess.hessz[ic][0] += dedphi*dxiczic + d2edphi2*dphidxic*dphidzic;
|
| 1210 |
hess.hessx[ic][1] += dedphi*dxicyic + d2edphi2*dphidxic*dphidyic;
|
| 1211 |
hess.hessy[ic][1] += dedphi*dyicyic + d2edphi2*dphidyic*dphidyic;
|
| 1212 |
hess.hessz[ic][1] += dedphi*dyiczic + d2edphi2*dphidyic*dphidzic;
|
| 1213 |
hess.hessx[ic][2] += dedphi*dxiczic + d2edphi2*dphidxic*dphidzic;
|
| 1214 |
hess.hessy[ic][2] += dedphi*dyiczic + d2edphi2*dphidyic*dphidzic;
|
| 1215 |
hess.hessz[ic][2] += dedphi*dziczic + d2edphi2*dphidzic*dphidzic;
|
| 1216 |
hess.hessx[ia][0] += dedphi*dxiaxic + d2edphi2*dphidxic*dphidxia;
|
| 1217 |
hess.hessy[ia][0] += dedphi*dxiayic + d2edphi2*dphidyic*dphidxia;
|
| 1218 |
hess.hessz[ia][0] += dedphi*dxiazic + d2edphi2*dphidzic*dphidxia;
|
| 1219 |
hess.hessx[ia][1] += dedphi*dyiaxic + d2edphi2*dphidxic*dphidyia;
|
| 1220 |
hess.hessy[ia][1] += dedphi*dyiayic + d2edphi2*dphidyic*dphidyia;
|
| 1221 |
hess.hessz[ia][1] += dedphi*dyiazic + d2edphi2*dphidzic*dphidyia;
|
| 1222 |
hess.hessx[ia][2] += dedphi*dziaxic + d2edphi2*dphidxic*dphidzia;
|
| 1223 |
hess.hessy[ia][2] += dedphi*dziayic + d2edphi2*dphidyic*dphidzia;
|
| 1224 |
hess.hessz[ia][2] += dedphi*dziazic + d2edphi2*dphidzic*dphidzia;
|
| 1225 |
hess.hessx[ib][0] += dedphi*dxibxic + d2edphi2*dphidxic*dphidxib;
|
| 1226 |
hess.hessy[ib][0] += dedphi*dxibyic + d2edphi2*dphidyic*dphidxib;
|
| 1227 |
hess.hessz[ib][0] += dedphi*dxibzic + d2edphi2*dphidzic*dphidxib;
|
| 1228 |
hess.hessx[ib][1] += dedphi*dyibxic + d2edphi2*dphidxic*dphidyib;
|
| 1229 |
hess.hessy[ib][1] += dedphi*dyibyic + d2edphi2*dphidyic*dphidyib;
|
| 1230 |
hess.hessz[ib][1] += dedphi*dyibzic + d2edphi2*dphidzic*dphidyib;
|
| 1231 |
hess.hessx[ib][2] += dedphi*dzibxic + d2edphi2*dphidxic*dphidzib;
|
| 1232 |
hess.hessy[ib][2] += dedphi*dzibyic + d2edphi2*dphidyic*dphidzib;
|
| 1233 |
hess.hessz[ib][2] += dedphi*dzibzic + d2edphi2*dphidzic*dphidzib;
|
| 1234 |
hess.hessx[id][0] += dedphi*dxicxid + d2edphi2*dphidxic*dphidxid;
|
| 1235 |
hess.hessy[id][0] += dedphi*dyicxid + d2edphi2*dphidyic*dphidxid;
|
| 1236 |
hess.hessz[id][0] += dedphi*dzicxid + d2edphi2*dphidzic*dphidxid;
|
| 1237 |
hess.hessx[id][1] += dedphi*dxicyid + d2edphi2*dphidxic*dphidyid;
|
| 1238 |
hess.hessy[id][1] += dedphi*dyicyid + d2edphi2*dphidyic*dphidyid;
|
| 1239 |
hess.hessz[id][1] += dedphi*dzicyid + d2edphi2*dphidzic*dphidyid;
|
| 1240 |
hess.hessx[id][2] += dedphi*dxiczid + d2edphi2*dphidxic*dphidzid;
|
| 1241 |
hess.hessy[id][2] += dedphi*dyiczid + d2edphi2*dphidyic*dphidzid;
|
| 1242 |
hess.hessz[id][2] += dedphi*dziczid + d2edphi2*dphidzic*dphidzid;
|
| 1243 |
}else if (jatm == id)
|
| 1244 |
{
|
| 1245 |
hess.hessx[id][0] += dedphi*dxidxid + d2edphi2*dphidxid*dphidxid;
|
| 1246 |
hess.hessy[id][0] += dedphi*dxidyid + d2edphi2*dphidxid*dphidyid;
|
| 1247 |
hess.hessz[id][0] += dedphi*dxidzid + d2edphi2*dphidxid*dphidzid;
|
| 1248 |
hess.hessx[id][1] += dedphi*dxidyid + d2edphi2*dphidxid*dphidyid;
|
| 1249 |
hess.hessy[id][1] += dedphi*dyidyid + d2edphi2*dphidyid*dphidyid;
|
| 1250 |
hess.hessz[id][1] += dedphi*dyidzid + d2edphi2*dphidyid*dphidzid;
|
| 1251 |
hess.hessx[id][2] += dedphi*dxidzid + d2edphi2*dphidxid*dphidzid;
|
| 1252 |
hess.hessy[id][2] += dedphi*dyidzid + d2edphi2*dphidyid*dphidzid;
|
| 1253 |
hess.hessz[id][2] += dedphi*dzidzid + d2edphi2*dphidzid*dphidzid;
|
| 1254 |
hess.hessx[ia][0] += dedphi*dxiaxid + d2edphi2*dphidxid*dphidxia;
|
| 1255 |
hess.hessy[ia][0] += dedphi*dxiayid + d2edphi2*dphidyid*dphidxia;
|
| 1256 |
hess.hessz[ia][0] += dedphi*dxiazid + d2edphi2*dphidzid*dphidxia;
|
| 1257 |
hess.hessx[ia][1] += dedphi*dyiaxid + d2edphi2*dphidxid*dphidyia;
|
| 1258 |
hess.hessy[ia][1] += dedphi*dyiayid + d2edphi2*dphidyid*dphidyia;
|
| 1259 |
hess.hessz[ia][1] += dedphi*dyiazid + d2edphi2*dphidzid*dphidyia;
|
| 1260 |
hess.hessx[ia][2] += dedphi*dziaxid + d2edphi2*dphidxid*dphidzia;
|
| 1261 |
hess.hessy[ia][2] += dedphi*dziayid + d2edphi2*dphidyid*dphidzia;
|
| 1262 |
hess.hessz[ia][2] += dedphi*dziazid + d2edphi2*dphidzid*dphidzia;
|
| 1263 |
hess.hessx[ib][0] += dedphi*dxibxid + d2edphi2*dphidxid*dphidxib;
|
| 1264 |
hess.hessy[ib][0] += dedphi*dxibyid + d2edphi2*dphidyid*dphidxib;
|
| 1265 |
hess.hessz[ib][0] += dedphi*dxibzid + d2edphi2*dphidzid*dphidxib;
|
| 1266 |
hess.hessx[ib][1] += dedphi*dyibxid + d2edphi2*dphidxid*dphidyib;
|
| 1267 |
hess.hessy[ib][1] += dedphi*dyibyid + d2edphi2*dphidyid*dphidyib;
|
| 1268 |
hess.hessz[ib][1] += dedphi*dyibzid + d2edphi2*dphidzid*dphidyib;
|
| 1269 |
hess.hessx[ib][2] += dedphi*dzibxid + d2edphi2*dphidxid*dphidzib;
|
| 1270 |
hess.hessy[ib][2] += dedphi*dzibyid + d2edphi2*dphidyid*dphidzib;
|
| 1271 |
hess.hessz[ib][2] += dedphi*dzibzid + d2edphi2*dphidzid*dphidzib;
|
| 1272 |
hess.hessx[ic][0] += dedphi*dxicxid + d2edphi2*dphidxid*dphidxic;
|
| 1273 |
hess.hessy[ic][0] += dedphi*dxicyid + d2edphi2*dphidyid*dphidxic;
|
| 1274 |
hess.hessz[ic][0] += dedphi*dxiczid + d2edphi2*dphidzid*dphidxic;
|
| 1275 |
hess.hessx[ic][1] += dedphi*dyicxid + d2edphi2*dphidxid*dphidyic;
|
| 1276 |
hess.hessy[ic][1] += dedphi*dyicyid + d2edphi2*dphidyid*dphidyic;
|
| 1277 |
hess.hessz[ic][1] += dedphi*dyiczid + d2edphi2*dphidzid*dphidyic;
|
| 1278 |
hess.hessx[ic][2] += dedphi*dzicxid + d2edphi2*dphidxid*dphidzic;
|
| 1279 |
hess.hessy[ic][2] += dedphi*dzicyid + d2edphi2*dphidyid*dphidzic;
|
| 1280 |
hess.hessz[ic][2] += dedphi*dziczid + d2edphi2*dphidzid*dphidzic;
|
| 1281 |
}
|
| 1282 |
}
|
| 1283 |
}
|
| 1284 |
}
|
| 1285 |
}
|
