void c_ggrid::sommerfeld( nec_float epr, nec_float sig, nec_float freq_mhz )
{
static nec_complex const1_neg = - nec_complex(0.0,4.771341189);
int nth, irs, nr;
nec_float tim, wavelength, tst, dr, dth, r, rk, thet, tfac1, tfac2;
nec_complex erv, ezv, erh, eph, cl1, cl2, con;
if(sig >= 0.0)
{
wavelength=CVEL/freq_mhz;
m_epscf=nec_complex(epr,-sig*wavelength*59.96);
}
else
m_epscf=nec_complex(epr,sig);
secnds(&tst);
m_evlcom.m_ck2=two_pi();
m_evlcom.m_ck2sq=m_evlcom.m_ck2*m_evlcom.m_ck2;
/* sommerfeld integral evaluation uses exp(-jwt), nec uses exp(+jwt), */
/* hence need conjg(epscf). conjugate of fields occurs in subroutine */
/* evlua. */
m_evlcom.m_ck1sq=m_evlcom.m_ck2sq*conj(m_epscf);
m_evlcom.m_ck1=sqrt(m_evlcom.m_ck1sq);
m_evlcom.m_ck1r=real(m_evlcom.m_ck1);
m_evlcom.m_tkmag=100.0*abs(m_evlcom.m_ck1);
// m_evlcom.m_tsmag=100.0*abs(m_evlcom.m_ck1*conj(m_evlcom.m_ck1)); // TCAM added abs()
m_evlcom.m_tsmag=100.0*norm(m_evlcom.m_ck1); // TCAM changed from previous line
m_evlcom.m_cksm=m_evlcom.m_ck2sq/(m_evlcom.m_ck1sq+m_evlcom.m_ck2sq);
m_evlcom.m_ct1=.5*(m_evlcom.m_ck1sq-m_evlcom.m_ck2sq);
erv=m_evlcom.m_ck1sq*m_evlcom.m_ck1sq;
ezv=m_evlcom.m_ck2sq*m_evlcom.m_ck2sq;
m_evlcom.m_ct2=.125*(erv-ezv);
erv *= m_evlcom.m_ck1sq;
ezv *= m_evlcom.m_ck2sq;
m_evlcom.m_ct3=.0625*(erv-ezv);
/* loop over 3 grid regions */
for (int k = 0; k < 3; k++ )
{
nr = m_nxa[k];
nth = m_nya[k];
dr = m_dxa[k];
dth = m_dya[k];
r = m_xsa[k]-dr;
irs=1;
if(k == 0)
{
r=m_xsa[k];
irs=2;
}
/* loop over r. (r=sqrt(m_evlcom.m_rho**2 + (z+h)**2)) */
for (int ir = irs-1; ir < nr; ir++ )
{
r += dr;
thet = m_ysa[k]-dth;
/* loop over theta. (theta=atan((z+h)/m_evlcom.m_rho)) */
for (int ith = 0; ith < nth; ith++ )
{
thet += dth;
m_evlcom.m_rho=r*cos(thet);
m_evlcom.m_zph=r*sin(thet);
if(m_evlcom.m_rho < 1.e-7)
m_evlcom.m_rho=1.e-8;
if(m_evlcom.m_zph < 1.e-7)
m_evlcom.m_zph=0.;
m_evlcom.evlua( &erv, &ezv, &erh, &eph );
rk=m_evlcom.m_ck2*r;
con=const1_neg*r/nec_complex(cos(rk),-sin(rk));
switch( k )
{
case 0:
m_ar1[ir+ith*11+ 0]=erv*con;
m_ar1[ir+ith*11+110]=ezv*con;
m_ar1[ir+ith*11+220]=erh*con;
m_ar1[ir+ith*11+330]=eph*con;
break;
case 1:
m_ar2[ir+ith*17+ 0]=erv*con;
m_ar2[ir+ith*17+ 85]=ezv*con;
m_ar2[ir+ith*17+170]=erh*con;
m_ar2[ir+ith*17+255]=eph*con;
break;
case 2:
m_ar3[ir+ith*9+ 0]=erv*con;
m_ar3[ir+ith*9+ 72]=ezv*con;
m_ar3[ir+ith*9+144]=erh*con;
m_ar3[ir+ith*9+216]=eph*con;
} /* switch( k ) */
} /* for ( ith = 0; ith < nth; ith++ ) */
} /* for ( ir = irs-1; ir < nr; ir++; ) */
} /* for ( k = 0; k < 3; k++; ) */
/* fill grid 1 for r equal to zero. */
cl2 = -CONST4*(m_epscf-1.)/(m_epscf+1.);
cl1 = cl2/(m_epscf+1.);
ezv = m_epscf*cl1;
thet=-dth;
nth = m_nya[0];
for (int ith = 0; ith < nth; ith++ )
{
thet += dth;
if( (ith+1) != nth )
{
tfac2=cos(thet);
tfac1=(1.-sin(thet))/tfac2;
tfac2=tfac1/tfac2;
erv=m_epscf*cl1*tfac1;
erh=cl1*(tfac2-1.)+cl2;
eph=cl1*tfac2-cl2;
}
else
{
erv=0.;
erh=cl2-.5*cl1;
eph=-erh;
}
m_ar1[0+ith*11+ 0]=erv;
m_ar1[0+ith*11+110]=ezv;
m_ar1[0+ith*11+220]=erh;
m_ar1[0+ith*11+330]=eph;
}
secnds(&tim);
tim -= tst;
return;
}
/*
* Main program : Molecular Dynamics simulation.
*/
int main(){
int move;
double x[npart*3], vh[npart*3], f[npart*3];
double ekin;
double vel;
double sc;
double start, time;
/*
* Parameter definitions
*/
double den = 0.83134;
double side = pow((double)npart/den,0.3333333);
double tref = 0.722;
double rcoff = (double)mm/4.0;
double h = 0.064;
int irep = 10;
int istop = 20;
int iprint = 5;
int movemx = 20;
double a = side/(double)mm;
double hsq = h*h;
double hsq2 = hsq*0.5;
double tscale = 16.0/((double)npart-1.0);
double vaver = 1.13*sqrt(tref/24.0);
/*
* Initial output
*/
printf(" Molecular Dynamics Simulation example program\n");
printf(" ---------------------------------------------\n");
printf(" number of particles is ............ %6d\n",npart);
printf(" side length of the box is ......... %13.6f\n",side);
printf(" cut off is ........................ %13.6f\n",rcoff);
printf(" reduced temperature is ............ %13.6f\n",tref);
printf(" basic timestep is ................. %13.6f\n",h);
printf(" temperature scale interval ........ %6d\n",irep);
printf(" stop scaling at move .............. %6d\n",istop);
printf(" print interval .................... %6d\n",iprint);
printf(" total no. of steps ................ %6d\n",movemx);
/*
* Generate fcc lattice for atoms inside box
*/
fcc(x, npart, mm, a);
/*
* Initialise velocities and forces (which are zero in fcc positions)
*/
mxwell(vh, 3*npart, h, tref);
dfill(3*npart, 0.0, f, 1);
/*
* Start of md
*/
printf("\n i ke pe e temp "
" pres vel rp\n ----- ---------- ----------"
" ---------- -------- -------- -------- ----\n");
start = secnds();
for (move=1; move<=movemx; move++) {
/*
* Move the particles and partially update velocities
*/
domove(3*npart, x, vh, f, side);
/*
* Compute forces in the new positions and accumulate the virial
* and potential energy.
*/
forces(npart, x, f, side, rcoff);
//kernelWrapper(npart,x,f,side,rcoff);
/*
* Scale forces, complete update of velocities and compute k.e.
*/
ekin=mkekin(npart, f, vh, hsq2, hsq);
/*
* Average the velocity and temperature scale if desired
*/
vel=velavg(npart, vh, vaver, h);
if (move<istop && fmod(move, irep)==0) {
sc=sqrt(tref/(tscale*ekin));
dscal(3*npart, sc, vh, 1);
ekin=tref/tscale;
}
/*
* Sum to get full potential energy and virial
*/
if (fmod(move, iprint)==0)
prnout(move, ekin, epot, tscale, vir, vel, count, npart, den);
}
time = secnds() - start;
printf("Time = %f\n",(float) time);
}
