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#define EXTERN extern |
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|
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#include "pcwin.h" |
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#include "pcmod.h" |
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#include "bonds_ff.h" |
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|
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EXTERN struct t_dipolemom { |
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double total, xdipole, ydipole, zdipole; |
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} dipolemom; |
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EXTERN struct t_dmomv { |
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float xn,yn,zn,xp,yp,zp; |
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} dmomv; |
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struct t_quadmom { |
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double xx,xy,xz,yx,yy,yz,zx,zy,zz; |
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} quadmom; |
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|
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|
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void charge_dipole(void); |
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void dipole_dipole(void); |
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void vibcharge_dipole(double **); |
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void vibdipole_dipole(double **); |
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|
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void charge_dipole(void) |
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{ |
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int i; |
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double weight, xcenter, ycenter, zcenter; |
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double xsum, ysum, zsum, debye; |
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double cu; |
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|
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debye = 4.8033324; |
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|
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weight = 0.0; |
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xcenter = 0.0; |
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ycenter = 0.0; |
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zcenter = 0.0; |
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for (i=1; i <= natom; i++) |
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{ |
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weight += atom[i].atomwt; |
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xcenter += atom[i].x*atom[i].atomwt; |
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ycenter += atom[i].y*atom[i].atomwt; |
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zcenter += atom[i].z*atom[i].atomwt; |
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} |
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xcenter /= weight; |
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ycenter /= weight; |
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zcenter /= weight; |
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|
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xsum = 0.0; |
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ysum = 0.0; |
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zsum = 0.0; |
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dmomv.xp = 0.0; |
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dmomv.yp = 0.0; |
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dmomv.xp = 0.0; |
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dmomv.xn = 0.0; |
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dmomv.yn = 0.0; |
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dmomv.zn = 0.0; |
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for(i=1; i <= natom; i++) |
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{ |
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xsum += (atom[i].x-xcenter)*atom[i].charge; |
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ysum += (atom[i].y-ycenter)*atom[i].charge; |
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zsum += (atom[i].z-zcenter)*atom[i].charge; |
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|
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cu = atom[i].charge; |
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if ( cu < 0.0) |
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{ |
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dmomv.xn -= atom[i].x*cu; |
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dmomv.yn -= atom[i].y*cu; |
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dmomv.zn -= atom[i].z*cu; |
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} else if (cu > 0.0) |
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{ |
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dmomv.xp += atom[i].x*cu; |
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dmomv.yp += atom[i].y*cu; |
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dmomv.zp += atom[i].z*cu; |
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} |
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|
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} |
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dipolemom.xdipole = xsum*debye; |
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dipolemom.ydipole = ysum*debye; |
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dipolemom.zdipole = zsum*debye; |
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} |
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|
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void dipole_dipole() |
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{ |
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int i,ia, ib; |
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double xsum, ysum, zsum; |
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double xi, yi, zi, fik, ri2; |
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|
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xsum = 0.0; |
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ysum = 0.0; |
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zsum = 0.0; |
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for (i=0; i < bonds_ff.nbnd ; i++) |
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{ |
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if (bonds_ff.bmom[i] != 0.0) |
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{ |
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ia = bonds_ff.idpl[i][0]; |
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ib = bonds_ff.idpl[i][1]; |
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xi = atom[ib].x - atom[ia].x; |
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yi = atom[ib].y - atom[ia].y; |
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zi = atom[ib].z - atom[ia].z; |
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ri2 = xi*xi + yi*yi + zi*zi; |
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fik = bonds_ff.bmom[i]/sqrt(ri2); |
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xsum += fik*xi; |
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ysum += fik*yi; |
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zsum += fik*zi; |
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} |
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} |
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dipolemom.xdipole = xsum; |
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dipolemom.ydipole = ysum; |
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dipolemom.zdipole = zsum; |
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|
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} |
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/* ================================================= */ |
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void vibcharge_dipole(double **acoord) |
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{ |
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int i; |
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double weight, xcenter, ycenter, zcenter; |
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double xsum, ysum, zsum, debye; |
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double xy,xz,yx,yz,zx,zy; |
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|
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debye = 4.8033324; |
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|
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weight = 0.0; |
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xcenter = 0.0; |
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ycenter = 0.0; |
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zcenter = 0.0; |
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for (i=1; i <= natom; i++) |
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{ |
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weight += atom[i].atomwt; |
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xcenter += acoord[i][0]*atom[i].atomwt; |
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ycenter += acoord[i][1]*atom[i].atomwt; |
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zcenter += acoord[i][2]*atom[i].atomwt; |
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} |
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xcenter /= weight; |
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ycenter /= weight; |
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zcenter /= weight; |
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|
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xsum = 0.0; |
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ysum = 0.0; |
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zsum = 0.0; |
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for(i=1; i <= natom; i++) |
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{ |
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xsum += (acoord[i][0]-xcenter)*atom[i].charge; |
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ysum += (acoord[i][1]-ycenter)*atom[i].charge; |
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zsum += (acoord[i][2]-zcenter)*atom[i].charge; |
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} |
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dipolemom.xdipole = xsum*debye; |
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dipolemom.ydipole = ysum*debye; |
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dipolemom.zdipole = zsum*debye; |
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// quadrapole moment |
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xsum = 0.0; |
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ysum = 0.0; |
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zsum = 0.0; |
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xy = xz = yx = yz = zx = zy = 0.0; |
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for(i=1; i <= natom; i++) |
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{ |
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xsum += (acoord[i][0]-xcenter)*(acoord[i][0]-xcenter)*atom[i].charge; |
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ysum += (acoord[i][1]-ycenter)*(acoord[i][1]-ycenter)*atom[i].charge; |
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zsum += (acoord[i][2]-zcenter)*(acoord[i][2]-zcenter)*atom[i].charge; |
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xy += (acoord[i][0]-xcenter)*(acoord[i][1]-ycenter)*atom[i].charge; |
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xz += (acoord[i][0]-xcenter)*(acoord[i][2]-zcenter)*atom[i].charge; |
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yx += (acoord[i][1]-ycenter)*(acoord[i][0]-xcenter)*atom[i].charge; |
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yz += (acoord[i][1]-ycenter)*(acoord[i][2]-zcenter)*atom[i].charge; |
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zx += (acoord[i][2]-zcenter)*(acoord[i][0]-xcenter)*atom[i].charge; |
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zy += (acoord[i][2]-zcenter)*(acoord[i][1]-ycenter)*atom[i].charge; |
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} |
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quadmom.xx = xsum; |
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quadmom.xy = xy; |
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quadmom.xz = xz; |
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quadmom.yy = ysum; |
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quadmom.yx = yx; |
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quadmom.yz = yz; |
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quadmom.zz = zsum; |
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quadmom.zx = zx; |
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quadmom.zy = zy; |
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|
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} |
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|
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void vibdipole_dipole(double **acoord) |
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{ |
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int i,ia, ib; |
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double xsum, ysum, zsum,bmomj; |
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double xi, yi, zi, fik, ri2; |
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|
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xsum = 0.0; |
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ysum = 0.0; |
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zsum = 0.0; |
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for (i=0; i < bonds_ff.nbnd ; i++) |
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{ |
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ia = bonds_ff.i12[i][0]; |
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ib = bonds_ff.i12[i][1]; |
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if (atom[ia].type == 1 && atom[ib].type == 5) |
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bmomj = -0.25; |
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else if (atom[ia].type == 1 && atom[ib].type == 36) |
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bmomj = -0.25; |
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else |
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bmomj = bonds_ff.bmom[i]; |
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if (bmomj != 0.0) |
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{ |
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xi = acoord[ib][0] - acoord[ia][0]; |
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yi = acoord[ib][1] - acoord[ia][1]; |
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zi = acoord[ib][2] - acoord[ia][2]; |
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ri2 = xi*xi + yi*yi + zi*zi; |
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fik = bmomj/sqrt(ri2); |
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xsum += fik*xi; |
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ysum += fik*yi; |
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zsum += fik*zi; |
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} |
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} |
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dipolemom.xdipole = xsum; |
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dipolemom.ydipole = ysum; |
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dipolemom.zdipole = zsum; |
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|
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} |
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