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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 "torsions.h"
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#include "derivs.h"
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#include "hess.h"
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#include "pot.h"
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double dihdrl(int,int,int,int);
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void etorsion(void);
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void etorsion1(void);
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void etorsion2(int);
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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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void etorsion()
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{
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int i,ia, ib, ic, id;
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double e, rt2, ru2, rtru;
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double xt,yt,zt,xu,yu,zu;
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double v1,v2,v3,v4,v5,v6;
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double s1,s2,s3,s4,s5,s6;
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double cosine,cosine2,cosine3;
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double cosine4,cosine5,cosine6;
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double phi1,phi2,phi3;
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double phi4,phi5,phi6;
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double xia,yia,zia,xib,yib,zib;
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double xic,yic,zic,xid,yid,zid;
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double xba,yba,zba,xcb,ycb,zcb;
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double xdc,ydc,zdc;
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double xtu,ytu,ztu,rcb, angle,rdihed;
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double width,sine,dt2;
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int curang;
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energies.etor = 0.0;
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if (minim_values.iprint)
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{
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fprintf(pcmlogfile,"\nTorsion Terms\n");
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fprintf(pcmlogfile," At1 At2 At3 At4 Types Angle V1 V2 V3 Etor\n");
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}
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width = 0.0;
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for (i=0; i < torsions.ntor; i++)
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{
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ia = torsions.i14[i][0];
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ib = torsions.i14[i][1];
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ic = torsions.i14[i][2];
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id = torsions.i14[i][3];
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if (atom[ia].use || atom[ib].use || atom[ic].use || atom[id].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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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 != 0.0)
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{
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cosine = (xt*xu + yt*yu + zt*zu) / rtru;
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v1 = torsions.v1[i];
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s1 = torsions.ph1[i];
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v2 = torsions.v2[i];
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s2 = torsions.ph2[i];
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v3 = torsions.v3[i];
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s3 = torsions.ph3[i];
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v4 = torsions.v4[i];
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s4 = torsions.ph4[i];
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v5 = torsions.v5[i];
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s5 = torsions.ph5[i];
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v6 = torsions.v6[i];
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s6 = torsions.ph6[i];
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// compute the powers of the cosine of this angle
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cosine2 = cosine * cosine;
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cosine3 = cosine2 * cosine;
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cosine4 = cosine2 * cosine2;
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cosine5 = cosine3 * cosine2;
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cosine6 = cosine3 * cosine3;
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phi1 = 1.0 + s1*cosine;
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phi2 = 1.0 + s2*(2.0*cosine2 - 1.0);
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phi3 = 1.0 + s3*(4.0*cosine3 - 3.0*cosine);
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phi4 = 1.0 + s4*(8.0*(cosine4-cosine2) + 1.0);
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phi5 = 1.0 + s5*(16.0*cosine5 - 20.0*cosine3 + 5.0*cosine);
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phi6 = 1.0 + s6*(32.0*cosine6 - 48.0*cosine4 + 18.0*cosine2 - 1.0);
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if (pot.use_deform)
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{
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phi1 = phi1*exp(-width);
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phi2 = phi2*exp(-4.0*width);
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phi3 = phi3*exp(-9.0*width);
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phi4 = phi4*exp(-16.0*width);
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phi5 = phi5*exp(-25.0*width);
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phi6 = phi6*exp(-36.0*width);
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}
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e = units.torsunit * (v1*phi1 + v2*phi2 + v3*phi3
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+ v4*phi4 + v5*phi5 + v6*phi6);
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energies.etor += 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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atom[id].energy += e;
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if(minim_values.iprint)
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{
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rdihed = dihdrl(ia,ib,ic,id);
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fprintf(pcmlogfile,"Tor: %2s(%-3d)- %2s(%-3d)- %2s(%-3d)- %2s(%-3d) %d %d %d %d %8.2f %-8.3f %-8.3f %-8.3f = %-8.4f\n",
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atom[ia].name,ia,atom[ib].name,ib,atom[ic].name,ic,atom[id].name,id, atom[ia].type, atom[ib].type,
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atom[ic].type, atom[id].type, rdihed,v1,v2,v3,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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// ===========================================================
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void etorsion1()
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{
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int i,ia, ib, ic, id;
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int curang;
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double angle;
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double e, rt2, ru2, rtru,dedphi,sine,dt2;
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double xt,yt,zt,xu,yu,zu;
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double v1,v2,v3,v4,v5,v6;
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double s1,s2,s3,s4,s5,s6;
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double cosine,cosine2,cosine3;
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double cosine4,cosine5,cosine6;
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double phi1,phi2,phi3;
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double phi4,phi5,phi6;
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double xia,yia,zia,xib,yib,zib;
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double xic,yic,zic,xid,yid,zid;
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double xba,yba,zba,xcb,ycb,zcb;
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double xdc,ydc,zdc;
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double xca,yca,zca,xdb,ydb,zdb;
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double xtu,ytu,ztu,rcb;
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double dphi1,dphi2,dphi3;
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double dphi4,dphi5,dphi6;
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double dphidxt,dphidyt,dphidzt;
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double dphidxu,dphidyu,dphidzu;
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double dphidxia,dphidyia,dphidzia;
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double dphidxib,dphidyib,dphidzib;
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double dphidxic,dphidyic,dphidzic;
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double dphidxid,dphidyid,dphidzid;
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double dedxia,dedyia,dedzia;
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double dedxib,dedyib,dedzib;
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double dedxic,dedyic,dedzic;
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double dedxid,dedyid,dedzid;
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double dedxt,dedyt,dedzt, dedxu,dedyu,dedzu;
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double deform1,deform2,deform3;
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double deform4,deform5,deform6, width;
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energies.etor = 0.0;
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for (i=0; i <= natom; i++)
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{
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deriv.detor[i][0] = 0.0;
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deriv.detor[i][1] = 0.0;
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deriv.detor[i][2] = 0.0;
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}
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width = 0.0;
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for (i=0; i < torsions.ntor; i++)
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{
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ia = torsions.i14[i][0];
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ib = torsions.i14[i][1];
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ic = torsions.i14[i][2];
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id = torsions.i14[i][3];
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if (atom[ia].use || atom[ib].use || atom[ic].use || atom[id].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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| 226 |
xu = ycb*zdc - ydc*zcb;
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| 227 |
yu = zcb*xdc - zdc*xcb;
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| 228 |
zu = xcb*ydc - xdc*ycb;
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| 229 |
xtu = yt*zu - yu*zt;
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| 230 |
ytu = zt*xu - zu*xt;
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| 231 |
ztu = xt*yu - xu*yt;
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| 232 |
rt2 = xt*xt + yt*yt + zt*zt;
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| 233 |
ru2 = xu*xu + yu*yu + zu*zu;
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| 234 |
rtru = sqrt(rt2 * ru2);
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| 235 |
if (rtru != 0.0)
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{
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| 237 |
rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
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| 238 |
cosine = (xt*xu + yt*yu + zt*zu) / rtru;
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| 239 |
sine = (xcb*xtu + ycb*ytu + zcb*ztu) / (rcb*rtru);
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| 240 |
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| 241 |
v1 = torsions.v1[i];
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| 242 |
s1 = torsions.ph1[i];
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| 243 |
v2 = torsions.v2[i];
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| 244 |
s2 = torsions.ph2[i];
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| 245 |
v3 = torsions.v3[i];
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| 246 |
s3 = torsions.ph3[i];
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| 247 |
v4 = torsions.v4[i];
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| 248 |
s4 = torsions.ph4[i];
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| 249 |
v5 = torsions.v5[i];
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| 250 |
s5 = torsions.ph5[i];
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v6 = torsions.v6[i];
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s6 = torsions.ph6[i];
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// compute the powers of the cosine of this angle
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| 254 |
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| 255 |
cosine2 = cosine * cosine;
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| 256 |
cosine3 = cosine2 * cosine;
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| 257 |
cosine4 = cosine2 * cosine2;
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| 258 |
cosine5 = cosine3 * cosine2;
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| 259 |
cosine6 = cosine3 * cosine3;
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| 260 |
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| 261 |
phi1 = 1.0 + s1*cosine;
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| 262 |
phi2 = 1.0 + s2*(2.0*cosine2 - 1.0);
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| 263 |
phi3 = 1.0 + s3*(4.0*cosine3 - 3.0*cosine);
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| 264 |
phi4 = 1.0 + s4*(8.0*(cosine4-cosine2) + 1.0);
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| 265 |
phi5 = 1.0 + s5*(16.0*cosine5 - 20.0*cosine3 + 5.0*cosine);
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| 266 |
phi6 = 1.0 + s6*(32.0*cosine6 - 48.0*cosine4 + 18.0*cosine2 - 1.0);
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| 267 |
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| 268 |
dphi1 = s1;
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| 269 |
dphi2 = s2 * (4.0*cosine);
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| 270 |
dphi3 = s3 * (12.0*cosine2 - 3.0);
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| 271 |
dphi4 = s4 * (32.0*cosine3 - 16.0*cosine);
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| 272 |
dphi5 = s5 * (80.0*cosine4 - 60.0*cosine2 + 5.0);
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| 273 |
dphi6 = s6 * (192.0*(cosine5-cosine3) + 36.0*cosine);
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| 274 |
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| 275 |
if (pot.use_deform)
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| 276 |
{
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| 277 |
deform1 = exp(-width);
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| 278 |
deform2 = exp(-4.0*width);
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| 279 |
deform3 = exp(-9.0*width);
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| 280 |
deform4 = exp(-16.0*width);
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| 281 |
deform5 = exp(-25.0*width);
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| 282 |
deform6 = exp(-36.0*width);
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| 283 |
phi1 *= deform1;
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| 284 |
phi2 *= deform2;
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| 285 |
phi3 *= deform3;
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| 286 |
phi4 *= deform4;
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| 287 |
phi5 *= deform5;
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| 288 |
phi6 *= deform6;
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| 289 |
dphi1 *= deform1;
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| 290 |
dphi2 *= deform2;
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| 291 |
dphi3 *= deform3;
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| 292 |
dphi4 *= deform4;
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| 293 |
dphi5 *= deform5;
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| 294 |
dphi6 *= deform6;
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| 295 |
}
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| 296 |
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| 297 |
e = units.torsunit * (v1*phi1 + v2*phi2 + v3*phi3
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| 298 |
+ v4*phi4 + v5*phi5 + v6*phi6);
|
| 299 |
dedphi = -sine * units.torsunit
|
| 300 |
* (v1*dphi1+v2*dphi2+v3*dphi3+v4*dphi4+v5*dphi5+v6*dphi6);
|
| 301 |
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| 302 |
xca = xic - xia;
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| 303 |
yca = yic - yia;
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| 304 |
zca = zic - zia;
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| 305 |
xdb = xid - xib;
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| 306 |
ydb = yid - yib;
|
| 307 |
zdb = zid - zib;
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| 308 |
dphidxt = (yt*zcb - ycb*zt) / (rt2*rcb);
|
| 309 |
dphidyt = (zt*xcb - zcb*xt) / (rt2*rcb);
|
| 310 |
dphidzt = (xt*ycb - xcb*yt) / (rt2*rcb);
|
| 311 |
dphidxu = -(yu*zcb - ycb*zu) / (ru2*rcb);
|
| 312 |
dphidyu = -(zu*xcb - zcb*xu) / (ru2*rcb);
|
| 313 |
dphidzu = -(xu*ycb - xcb*yu) / (ru2*rcb);
|
| 314 |
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| 315 |
dphidxia = zcb*dphidyt - ycb*dphidzt;
|
| 316 |
dphidyia = xcb*dphidzt - zcb*dphidxt;
|
| 317 |
dphidzia = ycb*dphidxt - xcb*dphidyt;
|
| 318 |
dphidxib = yca*dphidzt - zca*dphidyt + zdc*dphidyu - ydc*dphidzu;
|
| 319 |
dphidyib = zca*dphidxt - xca*dphidzt + xdc*dphidzu - zdc*dphidxu;
|
| 320 |
dphidzib = xca*dphidyt - yca*dphidxt + ydc*dphidxu - xdc*dphidyu;
|
| 321 |
dphidxic = zba*dphidyt - yba*dphidzt + ydb*dphidzu - zdb*dphidyu;
|
| 322 |
dphidyic = xba*dphidzt - zba*dphidxt + zdb*dphidxu - xdb*dphidzu;
|
| 323 |
dphidzic = yba*dphidxt - xba*dphidyt + xdb*dphidyu - ydb*dphidxu;
|
| 324 |
dphidxid = zcb*dphidyu - ycb*dphidzu;
|
| 325 |
dphidyid = xcb*dphidzu - zcb*dphidxu;
|
| 326 |
dphidzid = ycb*dphidxu - xcb*dphidyu;
|
| 327 |
dedxia = dedphi * dphidxia;
|
| 328 |
dedyia = dedphi * dphidyia;
|
| 329 |
dedzia = dedphi * dphidzia;
|
| 330 |
dedxib = dedphi * dphidxib;
|
| 331 |
dedyib = dedphi * dphidyib;
|
| 332 |
dedzib = dedphi * dphidzib;
|
| 333 |
dedxic = dedphi * dphidxic;
|
| 334 |
dedyic = dedphi * dphidyic;
|
| 335 |
dedzic = dedphi * dphidzic;
|
| 336 |
dedxid = dedphi * dphidxid;
|
| 337 |
dedyid = dedphi * dphidyid;
|
| 338 |
dedzid = dedphi * dphidzid;
|
| 339 |
|
| 340 |
energies.etor += e;
|
| 341 |
deriv.detor[ia][0] += dedxia;
|
| 342 |
deriv.detor[ia][1] += dedyia;
|
| 343 |
deriv.detor[ia][2] += dedzia;
|
| 344 |
|
| 345 |
deriv.detor[ib][0] += dedxib;
|
| 346 |
deriv.detor[ib][1] += dedyib;
|
| 347 |
deriv.detor[ib][2] += dedzib;
|
| 348 |
|
| 349 |
deriv.detor[ic][0] += dedxic;
|
| 350 |
deriv.detor[ic][1] += dedyic;
|
| 351 |
deriv.detor[ic][2] += dedzic;
|
| 352 |
|
| 353 |
deriv.detor[id][0] += dedxid;
|
| 354 |
deriv.detor[id][1] += dedyid;
|
| 355 |
deriv.detor[id][2] += dedzid;
|
| 356 |
|
| 357 |
}
|
| 358 |
}
|
| 359 |
}
|
| 360 |
}
|
| 361 |
// ===========================================================
|
| 362 |
void etorsion2(iatom)
|
| 363 |
{
|
| 364 |
int i,ia,ib,ic,id;
|
| 365 |
int curang;
|
| 366 |
double agl, cosm, sinm;
|
| 367 |
double dot, denom, denom2, denom3;
|
| 368 |
double dedphi,d2edphi2,sine;
|
| 369 |
double term1, term2, term3;
|
| 370 |
double v1,v2,v3,v4,v5,v6;
|
| 371 |
double s1,s2,s3,s4,s5,s6;
|
| 372 |
double cosine,cosine2,cosine3;
|
| 373 |
double cosine4,cosine5,cosine6;
|
| 374 |
double xia,yia,zia,xib,yib,zib;
|
| 375 |
double xic,yic,zic,xid,yid,zid;
|
| 376 |
double xba,yba,zba,xcb,ycb,zcb;
|
| 377 |
double xdc,ydc,zdc;
|
| 378 |
double xca,yca,zca,xdb,ydb,zdb;
|
| 379 |
double xt,yt,zt,xu,yu,zu,xtu,ytu,ztu;
|
| 380 |
double rt2,ru2,rtru,rcb, rt2ru2;
|
| 381 |
double phi1,phi2,phi3;
|
| 382 |
double phi4,phi5,phi6;
|
| 383 |
double dphi1,dphi2,dphi3;
|
| 384 |
double dphi4,dphi5,dphi6;
|
| 385 |
double d2phi1,d2phi2,d2phi3;
|
| 386 |
double d2phi4,d2phi5,d2phi6;
|
| 387 |
double dphidxt,dphidyt,dphidzt;
|
| 388 |
double dphidxu,dphidyu,dphidzu;
|
| 389 |
double dphidxt1,dphidyt1,dphidzt1;
|
| 390 |
double dphidxu1,dphidyu1,dphidzu1;
|
| 391 |
double dphidxia,dphidyia,dphidzia;
|
| 392 |
double dphidxib,dphidyib,dphidzib;
|
| 393 |
double dphidxic,dphidyic,dphidzic;
|
| 394 |
double dphidxid,dphidyid,dphidzid;
|
| 395 |
double xycb2,xzcb2,yzcb2;
|
| 396 |
double rcbxt,rcbyt,rcbzt,rcbt2;
|
| 397 |
double rcbxu,rcbyu,rcbzu,rcbu2;
|
| 398 |
double dphidxibt,dphidyibt,dphidzibt;
|
| 399 |
double dphidxibu,dphidyibu,dphidzibu;
|
| 400 |
double dphidxict,dphidyict,dphidzict;
|
| 401 |
double dphidxicu,dphidyicu,dphidzicu;
|
| 402 |
double dxiaxia,dyiayia,dziazia,dxibxib,dyibyib,dzibzib;
|
| 403 |
double dxicxic,dyicyic,dziczic,dxidxid,dyidyid,dzidzid;
|
| 404 |
double dxiayia,dxiazia,dyiazia,dxibyib,dxibzib,dyibzib;
|
| 405 |
double dxicyic,dxiczic,dyiczic,dxidyid,dxidzid,dyidzid;
|
| 406 |
double dxiaxib,dxiayib,dxiazib,dyiaxib,dyiayib,dyiazib;
|
| 407 |
double dziaxib,dziayib,dziazib,dxiaxic,dxiayic,dxiazic;
|
| 408 |
double dyiaxic,dyiayic,dyiazic,dziaxic,dziayic,dziazic;
|
| 409 |
double dxiaxid,dxiayid,dxiazid,dyiaxid,dyiayid,dyiazid;
|
| 410 |
double dziaxid,dziayid,dziazid,dxibxic,dxibyic,dxibzic;
|
| 411 |
double dyibxic,dyibyic,dyibzic,dzibxic,dzibyic,dzibzic;
|
| 412 |
double dxibxid,dxibyid,dxibzid,dyibxid,dyibyid,dyibzid;
|
| 413 |
double dzibxid,dzibyid,dzibzid,dxicxid,dxicyid,dxiczid;
|
| 414 |
double dyicxid,dyicyid,dyiczid,dzicxid,dzicyid,dziczid;
|
| 415 |
double yuzab, zuydb, ytzba, rtru32, rtru322;
|
| 416 |
double zdcyu, xdczu, ydcxu, ycazt, zcaxt, xcayt;
|
| 417 |
double deform1,deform2,deform3;
|
| 418 |
double deform4,deform5,deform6,width;
|
| 419 |
|
| 420 |
width = 0.0;
|
| 421 |
|
| 422 |
for (i=0; i < torsions.ntor; i++)
|
| 423 |
{
|
| 424 |
ia = torsions.i14[i][0];
|
| 425 |
ib = torsions.i14[i][1];
|
| 426 |
ic = torsions.i14[i][2];
|
| 427 |
id = torsions.i14[i][3];
|
| 428 |
if (ia == iatom || ib == iatom || ic == iatom || id == iatom)
|
| 429 |
{
|
| 430 |
xia = atom[ia].x;
|
| 431 |
yia = atom[ia].y;
|
| 432 |
zia = atom[ia].z;
|
| 433 |
xib = atom[ib].x;
|
| 434 |
yib = atom[ib].y;
|
| 435 |
zib = atom[ib].z;
|
| 436 |
xic = atom[ic].x;
|
| 437 |
yic = atom[ic].y;
|
| 438 |
zic = atom[ic].z;
|
| 439 |
xid = atom[id].x;
|
| 440 |
yid = atom[id].y;
|
| 441 |
zid = atom[id].z;
|
| 442 |
xba = xib - xia;
|
| 443 |
yba = yib - yia;
|
| 444 |
zba = zib - zia;
|
| 445 |
xcb = xic - xib;
|
| 446 |
ycb = yic - yib;
|
| 447 |
zcb = zic - zib;
|
| 448 |
xdc = xid - xic;
|
| 449 |
ydc = yid - yic;
|
| 450 |
zdc = zid - zic;
|
| 451 |
xt = yba*zcb - ycb*zba;
|
| 452 |
yt = zba*xcb - zcb*xba;
|
| 453 |
zt = xba*ycb - xcb*yba;
|
| 454 |
xu = ycb*zdc - ydc*zcb;
|
| 455 |
yu = zcb*xdc - zdc*xcb;
|
| 456 |
zu = xcb*ydc - xdc*ycb;
|
| 457 |
xtu = yt*zu - yu*zt;
|
| 458 |
ytu = zt*xu - zu*xt;
|
| 459 |
ztu = xt*yu - xu*yt;
|
| 460 |
rt2 = xt*xt + yt*yt + zt*zt;
|
| 461 |
ru2 = xu*xu + yu*yu + zu*zu;
|
| 462 |
rtru = sqrt(rt2 * ru2);
|
| 463 |
if (rtru != 0.0)
|
| 464 |
{
|
| 465 |
rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
|
| 466 |
cosine = (xt*xu + yt*yu + zt*zu) / rtru;
|
| 467 |
sine = (xcb*xtu + ycb*ytu + zcb*ztu) / (rcb*rtru);
|
| 468 |
|
| 469 |
v1 = torsions.v1[i];
|
| 470 |
s1 = torsions.ph1[i];
|
| 471 |
v2 = torsions.v2[i];
|
| 472 |
s2 = torsions.ph2[i];
|
| 473 |
v3 = torsions.v3[i];
|
| 474 |
s3 = torsions.ph3[i];
|
| 475 |
v4 = torsions.v4[i];
|
| 476 |
s4 = torsions.ph4[i];
|
| 477 |
v5 = torsions.v5[i];
|
| 478 |
s5 = torsions.ph5[i];
|
| 479 |
v6 = torsions.v6[i];
|
| 480 |
s6 = torsions.ph6[i];
|
| 481 |
|
| 482 |
// compute the powers of the cosine of this angle
|
| 483 |
|
| 484 |
cosine2 = cosine * cosine;
|
| 485 |
cosine3 = cosine2 * cosine;
|
| 486 |
cosine4 = cosine2 * cosine2;
|
| 487 |
cosine5 = cosine3 * cosine2;
|
| 488 |
cosine6 = cosine3 * cosine3;
|
| 489 |
|
| 490 |
phi1 = 1.0 + s1*cosine;
|
| 491 |
phi2 = 1.0 + s2*(2.0*cosine2 - 1.0);
|
| 492 |
phi3 = 1.0 + s3*(4.0*cosine3 - 3.0*cosine);
|
| 493 |
phi4 = 1.0 + s4*(8.0*(cosine4-cosine2) + 1.0);
|
| 494 |
phi5 = 1.0 + s5*(16.0*cosine5 - 20.0*cosine3 + 5.0*cosine);
|
| 495 |
phi6 = 1.0 + s6*(32.0*cosine6 - 48.0*cosine4 + 18.0*cosine2 - 1.0);
|
| 496 |
|
| 497 |
dphi1 = s1;
|
| 498 |
dphi2 = s2 * (4.0*cosine);
|
| 499 |
dphi3 = s3 * (12.0*cosine2 - 3.0);
|
| 500 |
dphi4 = s4 * (32.0*cosine3 - 16.0*cosine);
|
| 501 |
dphi5 = s5 * (80.0*cosine4 - 60.0*cosine2 + 5.0);
|
| 502 |
dphi6 = s6 * (192.0*(cosine5-cosine3) + 36.0*cosine);
|
| 503 |
|
| 504 |
d2phi1 = -s1 * cosine;
|
| 505 |
d2phi2 = -s2 * (8.0*cosine2 - 4.0);
|
| 506 |
d2phi3 = -s3 * (36.0*cosine3 - 27.0*cosine);
|
| 507 |
d2phi4 = -s4 * (128.0*(cosine4-cosine2) + 16.0);
|
| 508 |
d2phi5 = -s5 * (400.0*cosine5 - 500.0*cosine + 125.0*cosine);
|
| 509 |
d2phi6 = -s6 * (1152.0*cosine6 - 1728.0*cosine2 + 648.0*cosine2);
|
| 510 |
|
| 511 |
if (pot.use_deform)
|
| 512 |
{
|
| 513 |
deform1 = exp(-width);
|
| 514 |
deform2 = exp(-4.0*width);
|
| 515 |
deform3 = exp(-9.0*width);
|
| 516 |
deform4 = exp(-16.0*width);
|
| 517 |
deform5 = exp(-25.0*width);
|
| 518 |
deform6 = exp(-36.0*width);
|
| 519 |
phi1 *= deform1;
|
| 520 |
phi2 *= deform2;
|
| 521 |
phi3 *= deform3;
|
| 522 |
phi4 *= deform4;
|
| 523 |
phi5 *= deform5;
|
| 524 |
phi6 *= deform6;
|
| 525 |
dphi1 *= deform1;
|
| 526 |
dphi2 *= deform2;
|
| 527 |
dphi3 *= deform3;
|
| 528 |
dphi4 *= deform4;
|
| 529 |
dphi5 *= deform5;
|
| 530 |
dphi6 *= deform6;
|
| 531 |
d2phi1 *= deform1;
|
| 532 |
d2phi2 *= deform2;
|
| 533 |
d2phi3 *= deform3;
|
| 534 |
d2phi4 *= deform4;
|
| 535 |
d2phi5 *= deform5;
|
| 536 |
d2phi6 *= deform6;
|
| 537 |
}
|
| 538 |
|
| 539 |
|
| 540 |
dedphi = -sine * units.torsunit * (v1*dphi1 + v2*dphi2 + v3*dphi3
|
| 541 |
+ v4*dphi4 + v5*dphi5 + v6*dphi6);
|
| 542 |
d2edphi2 = units.torsunit * (v1*d2phi1 + v2*d2phi2 + v3*d2phi3
|
| 543 |
+ v4*d2phi4 + v5*d2phi5 + v6*d2phi6);
|
| 544 |
|
| 545 |
xca = xic - xia;
|
| 546 |
yca = yic - yia;
|
| 547 |
zca = zic - zia;
|
| 548 |
xdb = xid - xib;
|
| 549 |
ydb = yid - yib;
|
| 550 |
zdb = zid - zib;
|
| 551 |
dphidxt = (yt*zcb - ycb*zt) / (rt2*rcb);
|
| 552 |
dphidyt = (zt*xcb - zcb*xt) / (rt2*rcb);
|
| 553 |
dphidzt = (xt*ycb - xcb*yt) / (rt2*rcb);
|
| 554 |
dphidxu = -(yu*zcb - ycb*zu) / (ru2*rcb);
|
| 555 |
dphidyu = -(zu*xcb - zcb*xu) / (ru2*rcb);
|
| 556 |
dphidzu = -(xu*ycb - xcb*yu) / (ru2*rcb);
|
| 557 |
|
| 558 |
xycb2 = xcb*xcb + ycb*ycb;
|
| 559 |
xzcb2 = xcb*xcb + zcb*zcb;
|
| 560 |
yzcb2 = ycb*ycb + zcb*zcb;
|
| 561 |
rcbxt = -2.0 * rcb * dphidxt;
|
| 562 |
rcbyt = -2.0 * rcb * dphidyt;
|
| 563 |
rcbzt = -2.0 * rcb * dphidzt;
|
| 564 |
rcbt2 = rcb * rt2;
|
| 565 |
rcbxu = 2.0 * rcb * dphidxu;
|
| 566 |
rcbyu = 2.0 * rcb * dphidyu;
|
| 567 |
rcbzu = 2.0 * rcb * dphidzu;
|
| 568 |
rcbu2 = rcb * ru2;
|
| 569 |
dphidxibt = yca*dphidzt - zca*dphidyt;
|
| 570 |
dphidxibu = zdc*dphidyu - ydc*dphidzu;
|
| 571 |
dphidyibt = zca*dphidxt - xca*dphidzt;
|
| 572 |
dphidyibu = xdc*dphidzu - zdc*dphidxu;
|
| 573 |
dphidzibt = xca*dphidyt - yca*dphidxt;
|
| 574 |
dphidzibu = ydc*dphidxu - xdc*dphidyu;
|
| 575 |
dphidxict = zba*dphidyt - yba*dphidzt;
|
| 576 |
dphidxicu = ydb*dphidzu - zdb*dphidyu;
|
| 577 |
dphidyict = xba*dphidzt - zba*dphidxt;
|
| 578 |
dphidyicu = zdb*dphidxu - xdb*dphidzu;
|
| 579 |
dphidzict = yba*dphidxt - xba*dphidyt;
|
| 580 |
dphidzicu = xdb*dphidyu - ydb*dphidxu;
|
| 581 |
|
| 582 |
dphidxia = zcb*dphidyt - ycb*dphidzt;
|
| 583 |
dphidyia = xcb*dphidzt - zcb*dphidxt;
|
| 584 |
dphidzia = ycb*dphidxt - xcb*dphidyt;
|
| 585 |
dphidxib = dphidxibt + dphidxibu;
|
| 586 |
dphidyib = dphidyibt + dphidyibu;
|
| 587 |
dphidzib = dphidzibt + dphidzibu;
|
| 588 |
dphidxic = dphidxict + dphidxicu;
|
| 589 |
dphidyic = dphidyict + dphidyicu;
|
| 590 |
dphidzic = dphidzict + dphidzicu;
|
| 591 |
dphidxid = zcb*dphidyu - ycb*dphidzu;
|
| 592 |
dphidyid = xcb*dphidzu - zcb*dphidxu;
|
| 593 |
dphidzid = ycb*dphidxu - xcb*dphidyu;
|
| 594 |
|
| 595 |
dxiaxia = rcbxt*dphidxia;
|
| 596 |
dxiayia = rcbxt*dphidyia - zcb*rcb/rt2;
|
| 597 |
dxiazia = rcbxt*dphidzia + ycb*rcb/rt2;
|
| 598 |
dxiaxib = rcbxt*dphidxibt + xcb*(zca*ycb-yca*zcb)/rcbt2;
|
| 599 |
dxiayib = rcbxt*dphidyibt + dphidzt + (xca*zcb*xcb+zca*yzcb2)/rcbt2;
|
| 600 |
dxiazib = rcbxt*dphidzibt - dphidyt - (xca*ycb*xcb+yca*yzcb2)/rcbt2;
|
| 601 |
dxiaxic = rcbxt*dphidxict + xcb*xt/rcbt2;
|
| 602 |
dxiayic = rcbxt*dphidyict - dphidzt - (xba*zcb*xcb+zba*yzcb2)/rcbt2;
|
| 603 |
dxiazic = rcbxt*dphidzict + dphidyt + (xba*ycb*xcb+yba*yzcb2)/rcbt2;
|
| 604 |
dxiaxid = 0.0;
|
| 605 |
dxiayid = 0.0;
|
| 606 |
dxiazid = 0.0;
|
| 607 |
dyiayia = rcbyt*dphidyia;
|
| 608 |
dyiazia = rcbyt*dphidzia - xcb*rcb/rt2;
|
| 609 |
dyiaxib = rcbyt*dphidxibt - dphidzt - (yca*zcb*ycb+zca*xzcb2)/rcbt2;
|
| 610 |
dyiayib = rcbyt*dphidyibt + ycb*(xca*zcb-zca*xcb)/rcbt2;
|
| 611 |
dyiazib = rcbyt*dphidzibt + dphidxt + (yca*xcb*ycb+xca*xzcb2)/rcbt2;
|
| 612 |
dyiaxic = rcbyt*dphidxict + dphidzt + (yba*zcb*ycb+zba*xzcb2)/rcbt2;
|
| 613 |
dyiayic = rcbyt*dphidyict + ycb*yt/rcbt2;
|
| 614 |
dyiazic = rcbyt*dphidzict - dphidxt - (yba*xcb*ycb+xba*xzcb2)/rcbt2;
|
| 615 |
dyiaxid = 0.0;
|
| 616 |
dyiayid = 0.0;
|
| 617 |
dyiazid = 0.0;
|
| 618 |
dziazia = rcbzt*dphidzia;
|
| 619 |
dziaxib = rcbzt*dphidxibt + dphidyt + (zca*ycb*zcb+yca*xycb2)/rcbt2;
|
| 620 |
dziayib = rcbzt*dphidyibt - dphidxt - (zca*xcb*zcb+xca*xycb2)/rcbt2;
|
| 621 |
dziazib = rcbzt*dphidzibt + zcb*(yca*xcb-xca*ycb)/rcbt2;
|
| 622 |
dziaxic = rcbzt*dphidxict - dphidyt - (zba*ycb*zcb+yba*xycb2)/rcbt2;
|
| 623 |
dziayic = rcbzt*dphidyict + dphidxt + (zba*xcb*zcb+xba*xycb2)/rcbt2;
|
| 624 |
dziazic = rcbzt*dphidzict + zcb*zt/rcbt2;
|
| 625 |
dziaxid = 0.0;
|
| 626 |
dziayid = 0.0;
|
| 627 |
dziazid = 0.0;
|
| 628 |
dxibxic = -xcb*dphidxib/(rcb*rcb) - (yca*(zba*xcb+yt)-zca*(yba*xcb-zt))/rcbt2
|
| 629 |
- 2.0*(yt*zba-yba*zt)*dphidxibt/rt2 - (zdc*(ydb*xcb+zu)-ydc*(zdb*xcb-yu))/rcbu2
|
| 630 |
+ 2.0*(yu*zdb-ydb*zu)*dphidxibu/ru2;
|
| 631 |
dxibyic = -ycb*dphidxib/(rcb*rcb) + dphidzt + dphidzu - (yca*(zba*ycb-xt)+zca*(xba*xcb+zcb*zba))/rcbt2
|
| 632 |
- 2.0*(zt*xba-zba*xt)*dphidxibt/rt2 + (zdc*(xdb*xcb+zcb*zdb)+ydc*(zdb*ycb+xu))/rcbu2
|
| 633 |
+ 2.0*(zu*xdb-zdb*xu)*dphidxibu/ru2;
|
| 634 |
dxibxid = rcbxu*dphidxibu + xcb*xu/rcbu2;
|
| 635 |
dxibyid = rcbyu*dphidxibu - dphidzu - (ydc*zcb*ycb+zdc*xzcb2)/rcbu2;
|
| 636 |
dxibzid = rcbzu*dphidxibu + dphidyu + (zdc*ycb*zcb+ydc*xycb2)/rcbu2;
|
| 637 |
dyibzib = ycb*dphidzib/(rcb*rcb) - (xca*(xca*xcb+zcb*zca)+yca*(ycb*xca+zt))/rcbt2
|
| 638 |
- 2.0*(xt*zca-xca*zt)*dphidzibt/rt2 + (ydc*(xdc*ycb-zu)+xdc*(xdc*xcb+zcb*zdc))/rcbu2
|
| 639 |
+ 2.0*(xu*zdc-xdc*zu)*dphidzibu/ru2;
|
| 640 |
dyibxic = -xcb*dphidyib/(rcb*rcb) - dphidzt - dphidzu + (xca*(zba*xcb+yt)+zca*(zba*zcb+ycb*yba))/rcbt2
|
| 641 |
- 2.0*(yt*zba-yba*zt)*dphidyibt/rt2 - (zdc*(zdb*zcb+ycb*ydb)+xdc*(zdb*xcb-yu))/rcbu2
|
| 642 |
+ 2.0*(yu*zdb-ydb*zu)*dphidyibu/ru2;
|
| 643 |
dyibyic = -ycb*dphidyib/(rcb*rcb)- (zca*(xba*ycb+zt)-xca*(zba*ycb-xt))/rcbt2
|
| 644 |
- 2.0*(zt*xba-zba*xt)*dphidyibt/rt2 - (xdc*(zdb*ycb+xu)-zdc*(xdb*ycb-zu))/rcbu2
|
| 645 |
+ 2.0*(zu*xdb-zdb*xu)*dphidyibu/ru2;
|
| 646 |
dyibxid = rcbxu*dphidyibu + dphidzu + (xdc*zcb*xcb+zdc*yzcb2)/rcbu2;
|
| 647 |
dyibyid = rcbyu*dphidyibu + ycb*yu/rcbu2;
|
| 648 |
dyibzid = rcbzu*dphidyibu - dphidxu - (zdc*xcb*zcb+xdc*xycb2)/rcbu2;
|
| 649 |
dzibxic = -xcb*dphidzib/(rcb*rcb) + dphidyt + dphidyu - (xca*(yba*xcb-zt)+yca*(zba*zcb+ycb*yba))/rcbt2
|
| 650 |
- 2.0*(yt*zba-yba*zt)*dphidzibt/rt2 + (ydc*(zdb*zcb+ycb*ydb)+xdc*(ydb*xcb+zu))/rcbu2
|
| 651 |
+ 2.0*(yu*zdb-ydb*zu)*dphidzibu/ru2;
|
| 652 |
dzibzic = -zcb*dphidzib/(rcb*rcb) - (xca*(yba*zcb+xt)-yca*(xba*zcb-yt))/rcbt2
|
| 653 |
- 2.0*(xt*yba-xba*yt)*dphidzibt/rt2 - (ydc*(xdb*zcb+yu)-xdc*(ydb*zcb-xu))/rcbu2
|
| 654 |
+ 2.0*(xu*ydb-xdb*yu)*dphidzibu/ru2;
|
| 655 |
dzibxid = rcbxu*dphidzibu - dphidyu - (xdc*ycb*xcb+ydc*yzcb2)/rcbu2;
|
| 656 |
dzibyid = rcbyu*dphidzibu + dphidxu + (ydc*xcb*ycb+xdc*xzcb2)/rcbu2;
|
| 657 |
dzibzid = rcbzu*dphidzibu + zcb*zu/rcbu2;
|
| 658 |
dxicxid = rcbxu*dphidxicu - xcb*(zdb*ycb-ydb*zcb)/rcbu2;
|
| 659 |
dxicyid = rcbyu*dphidxicu + dphidzu + (ydb*zcb*ycb+zdb*xzcb2)/rcbu2;
|
| 660 |
dxiczid = rcbzu*dphidxicu - dphidyu - (zdb*ycb*zcb+ydb*xycb2)/rcbu2;
|
| 661 |
dyicxid = rcbxu*dphidyicu - dphidzu - (xdb*zcb*xcb+zdb*yzcb2)/rcbu2;
|
| 662 |
dyicyid = rcbyu*dphidyicu - ycb*(xdb*zcb-zdb*xcb)/rcbu2;
|
| 663 |
dyiczid = rcbzu*dphidyicu + dphidxu + (zdb*xcb*zcb+xdb*xycb2)/rcbu2;
|
| 664 |
dzicxid = rcbxu*dphidzicu + dphidyu + (xdb*ycb*xcb+ydb*yzcb2)/rcbu2;
|
| 665 |
dzicyid = rcbyu*dphidzicu - dphidxu - (ydb*xcb*ycb+xdb*xzcb2)/rcbu2;
|
| 666 |
dziczid = rcbzu*dphidzicu - zcb*(ydb*xcb-xdb*ycb)/rcbu2;
|
| 667 |
dxidxid = rcbxu*dphidxid;
|
| 668 |
dxidyid = rcbxu*dphidyid + zcb*rcb/ru2;
|
| 669 |
dxidzid = rcbxu*dphidzid - ycb*rcb/ru2;
|
| 670 |
dyidyid = rcbyu*dphidyid;
|
| 671 |
dyidzid = rcbyu*dphidzid + xcb*rcb/ru2;
|
| 672 |
dzidzid = rcbzu*dphidzid;
|
| 673 |
|
| 674 |
dxibxib = -dxiaxib - dxibxic - dxibxid;
|
| 675 |
dxibyib = -dyiaxib - dxibyic - dxibyid;
|
| 676 |
dxibzib = -dxiazib - dzibxic - dzibxid;
|
| 677 |
dxibzic = -dziaxib - dxibzib - dxibzid;
|
| 678 |
dyibyib = -dyiayib - dyibyic - dyibyid;
|
| 679 |
dyibzic = -dziayib - dyibzib - dyibzid;
|
| 680 |
dzibzib = -dziazib - dzibzic - dzibzid;
|
| 681 |
dzibyic = -dyiazib - dyibzib - dzibyid;
|
| 682 |
dxicxic = -dxiaxic - dxibxic - dxicxid;
|
| 683 |
dxicyic = -dyiaxic - dyibxic - dxicyid;
|
| 684 |
dxiczic = -dziaxic - dzibxic - dxiczid;
|
| 685 |
dyicyic = -dyiayic - dyibyic - dyicyid;
|
| 686 |
dyiczic = -dziayic - dzibyic - dyiczid;
|
| 687 |
dziczic = -dziazic - dzibzic - dziczid;
|
| 688 |
|
| 689 |
if (iatom == ia)
|
| 690 |
{
|
| 691 |
hess.hessx[ia][0] += dedphi*dxiaxia + d2edphi2*dphidxia*dphidxia;
|
| 692 |
hess.hessy[ia][0] += dedphi*dxiayia + d2edphi2*dphidxia*dphidyia;
|
| 693 |
hess.hessz[ia][0] += dedphi*dxiazia + d2edphi2*dphidxia*dphidzia;
|
| 694 |
hess.hessx[ia][1] += dedphi*dxiayia + d2edphi2*dphidxia*dphidyia;
|
| 695 |
hess.hessy[ia][1] += dedphi*dyiayia + d2edphi2*dphidyia*dphidyia;
|
| 696 |
hess.hessz[ia][1] += dedphi*dyiazia + d2edphi2*dphidyia*dphidzia;
|
| 697 |
hess.hessx[ia][2] += dedphi*dxiazia + d2edphi2*dphidxia*dphidzia;
|
| 698 |
hess.hessy[ia][2] += dedphi*dyiazia + d2edphi2*dphidyia*dphidzia;
|
| 699 |
hess.hessz[ia][2] += dedphi*dziazia + d2edphi2*dphidzia*dphidzia;
|
| 700 |
hess.hessx[ib][0] += dedphi*dxiaxib + d2edphi2*dphidxia*dphidxib;
|
| 701 |
hess.hessy[ib][0] += dedphi*dyiaxib + d2edphi2*dphidyia*dphidxib;
|
| 702 |
hess.hessz[ib][0] += dedphi*dziaxib + d2edphi2*dphidzia*dphidxib;
|
| 703 |
hess.hessx[ib][1] += dedphi*dxiayib + d2edphi2*dphidxia*dphidyib;
|
| 704 |
hess.hessy[ib][1] += dedphi*dyiayib + d2edphi2*dphidyia*dphidyib;
|
| 705 |
hess.hessz[ib][1] += dedphi*dziayib + d2edphi2*dphidzia*dphidyib;
|
| 706 |
hess.hessx[ib][2] += dedphi*dxiazib + d2edphi2*dphidxia*dphidzib;
|
| 707 |
hess.hessy[ib][2] += dedphi*dyiazib + d2edphi2*dphidyia*dphidzib;
|
| 708 |
hess.hessz[ib][2] += dedphi*dziazib + d2edphi2*dphidzia*dphidzib;
|
| 709 |
hess.hessx[ic][0] += dedphi*dxiaxic + d2edphi2*dphidxia*dphidxic;
|
| 710 |
hess.hessy[ic][0] += dedphi*dyiaxic + d2edphi2*dphidyia*dphidxic;
|
| 711 |
hess.hessz[ic][0] += dedphi*dziaxic + d2edphi2*dphidzia*dphidxic;
|
| 712 |
hess.hessx[ic][1] += dedphi*dxiayic + d2edphi2*dphidxia*dphidyic;
|
| 713 |
hess.hessy[ic][1] += dedphi*dyiayic + d2edphi2*dphidyia*dphidyic;
|
| 714 |
hess.hessz[ic][1] += dedphi*dziayic + d2edphi2*dphidzia*dphidyic;
|
| 715 |
hess.hessx[ic][2] += dedphi*dxiazic + d2edphi2*dphidxia*dphidzic;
|
| 716 |
hess.hessy[ic][2] += dedphi*dyiazic + d2edphi2*dphidyia*dphidzic;
|
| 717 |
hess.hessz[ic][2] += dedphi*dziazic + d2edphi2*dphidzia*dphidzic;
|
| 718 |
hess.hessx[id][0] += dedphi*dxiaxid + d2edphi2*dphidxia*dphidxid;
|
| 719 |
hess.hessy[id][0] += dedphi*dyiaxid + d2edphi2*dphidyia*dphidxid;
|
| 720 |
hess.hessz[id][0] += dedphi*dziaxid + d2edphi2*dphidzia*dphidxid;
|
| 721 |
hess.hessx[id][1] += dedphi*dxiayid + d2edphi2*dphidxia*dphidyid;
|
| 722 |
hess.hessy[id][1] += dedphi*dyiayid + d2edphi2*dphidyia*dphidyid;
|
| 723 |
hess.hessz[id][1] += dedphi*dziayid + d2edphi2*dphidzia*dphidyid;
|
| 724 |
hess.hessx[id][2] += dedphi*dxiazid + d2edphi2*dphidxia*dphidzid;
|
| 725 |
hess.hessy[id][2] += dedphi*dyiazid + d2edphi2*dphidyia*dphidzid;
|
| 726 |
hess.hessz[id][2] += dedphi*dziazid + d2edphi2*dphidzia*dphidzid;
|
| 727 |
}else if (iatom == ib)
|
| 728 |
{
|
| 729 |
hess.hessx[ib][0] += dedphi*dxibxib + d2edphi2*dphidxib*dphidxib;
|
| 730 |
hess.hessy[ib][0] += dedphi*dxibyib + d2edphi2*dphidxib*dphidyib;
|
| 731 |
hess.hessz[ib][0] += dedphi*dxibzib + d2edphi2*dphidxib*dphidzib;
|
| 732 |
hess.hessx[ib][1] += dedphi*dxibyib + d2edphi2*dphidxib*dphidyib;
|
| 733 |
hess.hessy[ib][1] += dedphi*dyibyib + d2edphi2*dphidyib*dphidyib;
|
| 734 |
hess.hessz[ib][1] += dedphi*dyibzib + d2edphi2*dphidyib*dphidzib;
|
| 735 |
hess.hessx[ib][2] += dedphi*dxibzib + d2edphi2*dphidxib*dphidzib;
|
| 736 |
hess.hessy[ib][2] += dedphi*dyibzib + d2edphi2*dphidyib*dphidzib;
|
| 737 |
hess.hessz[ib][2] += dedphi*dzibzib + d2edphi2*dphidzib*dphidzib;
|
| 738 |
hess.hessx[ia][0] += dedphi*dxiaxib + d2edphi2*dphidxib*dphidxia;
|
| 739 |
hess.hessy[ia][0] += dedphi*dxiayib + d2edphi2*dphidyib*dphidxia;
|
| 740 |
hess.hessz[ia][0] += dedphi*dxiazib + d2edphi2*dphidzib*dphidxia;
|
| 741 |
hess.hessx[ia][1] += dedphi*dyiaxib + d2edphi2*dphidxib*dphidyia;
|
| 742 |
hess.hessy[ia][1] += dedphi*dyiayib + d2edphi2*dphidyib*dphidyia;
|
| 743 |
hess.hessz[ia][1] += dedphi*dyiazib + d2edphi2*dphidzib*dphidyia;
|
| 744 |
hess.hessx[ia][2] += dedphi*dziaxib + d2edphi2*dphidxib*dphidzia;
|
| 745 |
hess.hessy[ia][2] += dedphi*dziayib + d2edphi2*dphidyib*dphidzia;
|
| 746 |
hess.hessz[ia][2] += dedphi*dziazib + d2edphi2*dphidzib*dphidzia;
|
| 747 |
hess.hessx[ic][0] += dedphi*dxibxic + d2edphi2*dphidxib*dphidxic;
|
| 748 |
hess.hessy[ic][0] += dedphi*dyibxic + d2edphi2*dphidyib*dphidxic;
|
| 749 |
hess.hessz[ic][0] += dedphi*dzibxic + d2edphi2*dphidzib*dphidxic;
|
| 750 |
hess.hessx[ic][1] += dedphi*dxibyic + d2edphi2*dphidxib*dphidyic;
|
| 751 |
hess.hessy[ic][1] += dedphi*dyibyic + d2edphi2*dphidyib*dphidyic;
|
| 752 |
hess.hessz[ic][1] += dedphi*dzibyic + d2edphi2*dphidzib*dphidyic;
|
| 753 |
hess.hessx[ic][2] += dedphi*dxibzic + d2edphi2*dphidxib*dphidzic;
|
| 754 |
hess.hessy[ic][2] += dedphi*dyibzic + d2edphi2*dphidyib*dphidzic;
|
| 755 |
hess.hessz[ic][2] += dedphi*dzibzic + d2edphi2*dphidzib*dphidzic;
|
| 756 |
hess.hessx[id][0] += dedphi*dxibxid + d2edphi2*dphidxib*dphidxid;
|
| 757 |
hess.hessy[id][0] += dedphi*dyibxid + d2edphi2*dphidyib*dphidxid;
|
| 758 |
hess.hessz[id][0] += dedphi*dzibxid + d2edphi2*dphidzib*dphidxid;
|
| 759 |
hess.hessx[id][1] += dedphi*dxibyid + d2edphi2*dphidxib*dphidyid;
|
| 760 |
hess.hessy[id][1] += dedphi*dyibyid + d2edphi2*dphidyib*dphidyid;
|
| 761 |
hess.hessz[id][1] += dedphi*dzibyid + d2edphi2*dphidzib*dphidyid;
|
| 762 |
hess.hessx[id][2] += dedphi*dxibzid + d2edphi2*dphidxib*dphidzid;
|
| 763 |
hess.hessy[id][2] += dedphi*dyibzid + d2edphi2*dphidyib*dphidzid;
|
| 764 |
hess.hessz[id][2] += dedphi*dzibzid + d2edphi2*dphidzib*dphidzid;
|
| 765 |
}else if (iatom == ic)
|
| 766 |
{
|
| 767 |
hess.hessx[ic][0] += dedphi*dxicxic + d2edphi2*dphidxic*dphidxic;
|
| 768 |
hess.hessy[ic][0] += dedphi*dxicyic + d2edphi2*dphidxic*dphidyic;
|
| 769 |
hess.hessz[ic][0] += dedphi*dxiczic + d2edphi2*dphidxic*dphidzic;
|
| 770 |
hess.hessx[ic][1] += dedphi*dxicyic + d2edphi2*dphidxic*dphidyic;
|
| 771 |
hess.hessy[ic][1] += dedphi*dyicyic + d2edphi2*dphidyic*dphidyic;
|
| 772 |
hess.hessz[ic][1] += dedphi*dyiczic + d2edphi2*dphidyic*dphidzic;
|
| 773 |
hess.hessx[ic][2] += dedphi*dxiczic + d2edphi2*dphidxic*dphidzic;
|
| 774 |
hess.hessy[ic][2] += dedphi*dyiczic + d2edphi2*dphidyic*dphidzic;
|
| 775 |
hess.hessz[ic][2] += dedphi*dziczic + d2edphi2*dphidzic*dphidzic;
|
| 776 |
hess.hessx[ia][0] += dedphi*dxiaxic + d2edphi2*dphidxic*dphidxia;
|
| 777 |
hess.hessy[ia][0] += dedphi*dxiayic + d2edphi2*dphidyic*dphidxia;
|
| 778 |
hess.hessz[ia][0] += dedphi*dxiazic + d2edphi2*dphidzic*dphidxia;
|
| 779 |
hess.hessx[ia][1] += dedphi*dyiaxic + d2edphi2*dphidxic*dphidyia;
|
| 780 |
hess.hessy[ia][1] += dedphi*dyiayic + d2edphi2*dphidyic*dphidyia;
|
| 781 |
hess.hessz[ia][1] += dedphi*dyiazic + d2edphi2*dphidzic*dphidyia;
|
| 782 |
hess.hessx[ia][2] += dedphi*dziaxic + d2edphi2*dphidxic*dphidzia;
|
| 783 |
hess.hessy[ia][2] += dedphi*dziayic + d2edphi2*dphidyic*dphidzia;
|
| 784 |
hess.hessz[ia][2] += dedphi*dziazic + d2edphi2*dphidzic*dphidzia;
|
| 785 |
hess.hessx[ib][0] += dedphi*dxibxic + d2edphi2*dphidxic*dphidxib;
|
| 786 |
hess.hessy[ib][0] += dedphi*dxibyic + d2edphi2*dphidyic*dphidxib;
|
| 787 |
hess.hessz[ib][0] += dedphi*dxibzic + d2edphi2*dphidzic*dphidxib;
|
| 788 |
hess.hessx[ib][1] += dedphi*dyibxic + d2edphi2*dphidxic*dphidyib;
|
| 789 |
hess.hessy[ib][1] += dedphi*dyibyic + d2edphi2*dphidyic*dphidyib;
|
| 790 |
hess.hessz[ib][1] += dedphi*dyibzic + d2edphi2*dphidzic*dphidyib;
|
| 791 |
hess.hessx[ib][2] += dedphi*dzibxic + d2edphi2*dphidxic*dphidzib;
|
| 792 |
hess.hessy[ib][2] += dedphi*dzibyic + d2edphi2*dphidyic*dphidzib;
|
| 793 |
hess.hessz[ib][2] += dedphi*dzibzic + d2edphi2*dphidzic*dphidzib;
|
| 794 |
hess.hessx[id][0] += dedphi*dxicxid + d2edphi2*dphidxic*dphidxid;
|
| 795 |
hess.hessy[id][0] += dedphi*dyicxid + d2edphi2*dphidyic*dphidxid;
|
| 796 |
hess.hessz[id][0] += dedphi*dzicxid + d2edphi2*dphidzic*dphidxid;
|
| 797 |
hess.hessx[id][1] += dedphi*dxicyid + d2edphi2*dphidxic*dphidyid;
|
| 798 |
hess.hessy[id][1] += dedphi*dyicyid + d2edphi2*dphidyic*dphidyid;
|
| 799 |
hess.hessz[id][1] += dedphi*dzicyid + d2edphi2*dphidzic*dphidyid;
|
| 800 |
hess.hessx[id][2] += dedphi*dxiczid + d2edphi2*dphidxic*dphidzid;
|
| 801 |
hess.hessy[id][2] += dedphi*dyiczid + d2edphi2*dphidyic*dphidzid;
|
| 802 |
hess.hessz[id][2] += dedphi*dziczid + d2edphi2*dphidzic*dphidzid;
|
| 803 |
}else if (iatom == id)
|
| 804 |
{
|
| 805 |
hess.hessx[id][0] += dedphi*dxidxid + d2edphi2*dphidxid*dphidxid;
|
| 806 |
hess.hessy[id][0] += dedphi*dxidyid + d2edphi2*dphidxid*dphidyid;
|
| 807 |
hess.hessz[id][0] += dedphi*dxidzid + d2edphi2*dphidxid*dphidzid;
|
| 808 |
hess.hessx[id][1] += dedphi*dxidyid + d2edphi2*dphidxid*dphidyid;
|
| 809 |
hess.hessy[id][1] += dedphi*dyidyid + d2edphi2*dphidyid*dphidyid;
|
| 810 |
hess.hessz[id][1] += dedphi*dyidzid + d2edphi2*dphidyid*dphidzid;
|
| 811 |
hess.hessx[id][2] += dedphi*dxidzid + d2edphi2*dphidxid*dphidzid;
|
| 812 |
hess.hessy[id][2] += dedphi*dyidzid + d2edphi2*dphidyid*dphidzid;
|
| 813 |
hess.hessz[id][2] += dedphi*dzidzid + d2edphi2*dphidzid*dphidzid;
|
| 814 |
hess.hessx[ia][0] += dedphi*dxiaxid + d2edphi2*dphidxid*dphidxia;
|
| 815 |
hess.hessy[ia][0] += dedphi*dxiayid + d2edphi2*dphidyid*dphidxia;
|
| 816 |
hess.hessz[ia][0] += dedphi*dxiazid + d2edphi2*dphidzid*dphidxia;
|
| 817 |
hess.hessx[ia][1] += dedphi*dyiaxid + d2edphi2*dphidxid*dphidyia;
|
| 818 |
hess.hessy[ia][1] += dedphi*dyiayid + d2edphi2*dphidyid*dphidyia;
|
| 819 |
hess.hessz[ia][1] += dedphi*dyiazid + d2edphi2*dphidzid*dphidyia;
|
| 820 |
hess.hessx[ia][2] += dedphi*dziaxid + d2edphi2*dphidxid*dphidzia;
|
| 821 |
hess.hessy[ia][2] += dedphi*dziayid + d2edphi2*dphidyid*dphidzia;
|
| 822 |
hess.hessz[ia][2] += dedphi*dziazid + d2edphi2*dphidzid*dphidzia;
|
| 823 |
hess.hessx[ib][0] += dedphi*dxibxid + d2edphi2*dphidxid*dphidxib;
|
| 824 |
hess.hessy[ib][0] += dedphi*dxibyid + d2edphi2*dphidyid*dphidxib;
|
| 825 |
hess.hessz[ib][0] += dedphi*dxibzid + d2edphi2*dphidzid*dphidxib;
|
| 826 |
hess.hessx[ib][1] += dedphi*dyibxid + d2edphi2*dphidxid*dphidyib;
|
| 827 |
hess.hessy[ib][1] += dedphi*dyibyid + d2edphi2*dphidyid*dphidyib;
|
| 828 |
hess.hessz[ib][1] += dedphi*dyibzid + d2edphi2*dphidzid*dphidyib;
|
| 829 |
hess.hessx[ib][2] += dedphi*dzibxid + d2edphi2*dphidxid*dphidzib;
|
| 830 |
hess.hessy[ib][2] += dedphi*dzibyid + d2edphi2*dphidyid*dphidzib;
|
| 831 |
hess.hessz[ib][2] += dedphi*dzibzid + d2edphi2*dphidzid*dphidzib;
|
| 832 |
hess.hessx[ic][0] += dedphi*dxicxid + d2edphi2*dphidxid*dphidxic;
|
| 833 |
hess.hessy[ic][0] += dedphi*dxicyid + d2edphi2*dphidyid*dphidxic;
|
| 834 |
hess.hessz[ic][0] += dedphi*dxiczid + d2edphi2*dphidzid*dphidxic;
|
| 835 |
hess.hessx[ic][1] += dedphi*dyicxid + d2edphi2*dphidxid*dphidyic;
|
| 836 |
hess.hessy[ic][1] += dedphi*dyicyid + d2edphi2*dphidyid*dphidyic;
|
| 837 |
hess.hessz[ic][1] += dedphi*dyiczid + d2edphi2*dphidzid*dphidyic;
|
| 838 |
hess.hessx[ic][2] += dedphi*dzicxid + d2edphi2*dphidxid*dphidzic;
|
| 839 |
hess.hessy[ic][2] += dedphi*dzicyid + d2edphi2*dphidyid*dphidzic;
|
| 840 |
hess.hessz[ic][2] += dedphi*dziczid + d2edphi2*dphidzid*dphidzic;
|
| 841 |
}
|
| 842 |
}
|
| 843 |
}
|
| 844 |
}
|
| 845 |
}
|
