main()
{
int i, j, p[100], r0, *r, *s;
r0 = 5;
r = &r0;
s = p + 30;
rabs(100, 300, r, p, 100);
printf("\n");
for (i = 0; i <= 9; i++) {
for (j = 0; j <= 9; j++) {
printf("%d ", p[10 * i + j]);
}
printf("\n");
}
printf("\n");
ihap(s, 50);
for (i = 0; i <= 9; i++) {
for (j = 0; j <= 9; j++) {
printf("%d ", p[10 * i + j]);
}
printf("\n");
}
printf("\n");
}
int BetterVBalance(idx_t ncon, real_t *invtvwgt, idx_t *v_vwgt, idx_t *u1_vwgt,
idx_t *u2_vwgt)
{
idx_t i;
real_t sum1=0.0, sum2=0.0, diff1=0.0, diff2=0.0;
for (i=0; i<ncon; i++) {
sum1 += (v_vwgt[i]+u1_vwgt[i])*invtvwgt[i];
sum2 += (v_vwgt[i]+u2_vwgt[i])*invtvwgt[i];
}
sum1 = sum1/ncon;
sum2 = sum2/ncon;
for (i=0; i<ncon; i++) {
diff1 += rabs(sum1 - (v_vwgt[i]+u1_vwgt[i])*invtvwgt[i]);
diff2 += rabs(sum2 - (v_vwgt[i]+u2_vwgt[i])*invtvwgt[i]);
}
return (diff1 - diff2 >= 0);
}
void Matrix::Evalq(DipoleData *theDipoleData, Vect3<real> &ak, int nat3, real e02, real &cabs, real &cext, real &cpha, int imethd)
{
/* **
Given:
CXADIA(J,1-3)=(a_11,a_22,a_33) for dipoles J=1-NAT, where symmetric 3x3 matrix a_ij is inverse of Complex polarizability tensor alpha_ij for dipole J
CXAOFF(J,1-3)=(a_23,a_31,a_12) for dipoles J=1-NAT
AK(1-3) = (k_x,k_y,k_z)*d d = (d_x*d_y*d_z)**(1/3) = effective lattice spacing
NAT3 = 3*number of dipoles
E02 = |E_0|^2 , where E_0 = incident Complex E field.
CXE(1-NAT3) = components of E field at each dipole, in order E_1x,E_2x,...,E_NATx,E_1y,E_2y,...,E_NATy,E_1z,E_2z,...,E_NATz
CXP(1-NAT3) = components of polarization vector at each dipole, in order P_1x,P_2x,...,P_NATx,P_1y,P_2y,...,P_NATy,P_1z,P_2z,...,P_NATz
IMETHD = 0 or 1
Finds:
CEXT = extinction cross section /d**2
and, if IMETHD=1, also computes
CPHA = phase-lag cross section /d**2
CABS = absorption cross section /d**2
Note: present definition of CPHA is 1/2 of Martin's definition
B.T.Draine, Princeton Univ. Obs., 87/1/4
History:
Fortran version history removed.
Copyright (C) 1993,1997,1998,2008 B.T. Draine and P.J. Flatau
This code is covered by the GNU General Public License.
** */
//
// Compute magnitude of kd
Complex *cxe = theDipoleData->Cxe_tf();
Complex *cxp = theDipoleData->Cxxi();
int j1;
int nat = nat3 / 3;
cext = cabs = cpha = (real)0.;
real ak2 = ak.ModSquared();
real ak1 = Sqrt(ak2);
real ak3 = ak1 * ak2;
//
// Initialization complete.
if (imethd == 0)
{
for(j1=0; j1<nat3; ++j1)
{
cext = cext + cxp[j1].im * cxe[j1].re - cxp[j1].re * cxe[j1].im;
}
cext = FourPi * ak1 * cext / e02;
}
else // imethd == 1
{
// C_abs= (4*pi*k/|E_0|^2)*sum_J { Im[P_J*conjg(a_J*P_J)] - (2/3)*k^3*|P_J|^2 } = (4*pi*k/|E_0|^2)*sum_J {-Im[conjg(P_J)*a_J*P_J] - Im[i*(2/3)*k^3*P_J*conjg(P_J)]}
// = -(4*pi*k/|E_0|^2)*Im{ sum_J [ conjg(P_J)*(a_J*P_J + i*(2/3)*k^3*P_J) ] }
Complex cxa;
Complex rabs((real)0., ak3 / 1.5);
for(j1=0; j1<nat; ++j1)
{
int index = 3*j1;
Complex dcxa = cxp[index ].conjg() * ((cxadia[index ] + rabs) * cxp[index ] + cxaoff[index+1] * cxp[index+2] + cxaoff[index+2] * cxp[index+1]) +
cxp[index+1].conjg() * ((cxadia[index+1] + rabs) * cxp[index+1] + cxaoff[index+2] * cxp[index ] + cxaoff[index ] * cxp[index+2]) +
cxp[index+2].conjg() * ((cxadia[index+2] + rabs) * cxp[index+2] + cxaoff[index ] * cxp[index+1] + cxaoff[index+1] * cxp[index ]);
cxa += dcxa;
}
cabs = -FourPi * ak1 * cxa.im / e02;
//
cxa.clear();
for(j1=0; j1<nat3; ++j1)
{
cxa += cxp[j1] * cxe[j1].conjg();
}
cext = FourPi * ak1 * cxa.im / e02;
cpha = TwoPi * ak1 * cxa.re / e02;
}
}
void find_dist()
{
int i, j, k, ii;
real t, r;
for (i = 0; i < w; i++) for (k = 0; k < w; k++)
{
b[i][k] = 0;
for (j = 0; j < m; j++) b[i][k] += a[i][j] * a[k][j];
}
for (i = 0; i < w; i++)
{
q[i] = 0;
for (j = 0; j < m; j++) q[i] += a[i][j] * p[j];
}
for (k = 0; k < w; k++)
{
ii = k;
for (i = k+1; i < w; i++)
{
if (rabs(b[i][k]) > rabs(b[ii][k])) ii = i;
}
if (ii > k)
{
for (j = 0; j < w; j++)
{
t = b[k][j]; b[k][j] = b[ii][j]; b[ii][j] = t;
}
t = q[k]; q[k] = q[ii]; q[ii] = t;
}
t = b[k][k];
if (rabs(t) < 1e-20)
{
printf("!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
return;
}
t = 1 / t;
for (j = 0; j < w; j++) b[k][j] *= t;
q[k] *= t;
for (i = k+1; i < w; i++)
{
t = -b[i][k];
for (j = 0; j < w; j++) b[i][j] += t * b[k][j];
q[i] += t * q[k];
}
}
for (k = w-1; k >= 0; k--)
{
for (i = 0; i < k; i++) q[i] -= b[i][k] * q[k];
}
for (i = 0; i < w; i++)
{
if (q[i] < 0) q[i] = 0;
else if (q[i] > 1) q[i] = 1;
}
r = 0;
for (i = 0; i < m; i++)
{
t = -p[i];
for (j = 0; j < w; j++) t += q[j] * a[j][i];
r += t*t;
}
for (j = 0; j < w; j++) cur_koeff[where_koeff[j]] = q[j];
if (sdist > r)
{
sdist = r;
for (i = 0; i < n; i++) koeff[i] = cur_koeff[i];
}
}
