static lapack_complex_double fc3_sum_in_reciprocal_to_normal
(const int bi0,
const int bi1,
const int bi2,
const lapack_complex_double *eigvecs0,
const lapack_complex_double *eigvecs1,
const lapack_complex_double *eigvecs2,
const lapack_complex_double *fc3_reciprocal,
const double *masses,
const int num_atom)
{
int i, j, k, l, m, n, index_l, index_lm, baseIndex;
double sum_real, sum_imag, mmm, mass_l, mass_lm;
lapack_complex_double eig_prod, eig_prod1;
sum_real = 0;
sum_imag = 0;
for (l = 0; l < num_atom; l++) {
mass_l = masses[l];
index_l = l * num_atom * num_atom * 27;
for (m = 0; m < num_atom; m++) {
mass_lm = mass_l * masses[m];
index_lm = index_l + m * num_atom * 27;
for (i = 0; i < 3; i++) {
for (j = 0; j < 3; j++) {
eig_prod1 = phonoc_complex_prod
(eigvecs0[(l * 3 + i) * num_atom * 3 + bi0],
eigvecs1[(m * 3 + j) * num_atom * 3 + bi1]);
for (n = 0; n < num_atom; n++) {
mmm = 1.0 / sqrt(mass_lm * masses[n]);
baseIndex = index_lm + n * 27 + i * 9 + j * 3;
for (k = 0; k < 3; k++) {
eig_prod = phonoc_complex_prod
(eig_prod1, eigvecs2[(n * 3 + k) * num_atom * 3 + bi2]);
eig_prod = phonoc_complex_prod
(eig_prod, fc3_reciprocal[baseIndex + k]);
sum_real += lapack_complex_double_real(eig_prod) * mmm;
sum_imag += lapack_complex_double_imag(eig_prod) * mmm;
}
}
}
}
}
}
return lapack_make_complex_double(sum_real, sum_imag);
}
static void real_to_reciprocal_elements(lapack_complex_double *fc4_rec_elem,
const double q[12],
const double *fc4,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const int *p2s,
const int *s2p,
const int pi0,
const int pi1,
const int pi2,
const int pi3)
{
int i, j, k, l, m, num_satom;
lapack_complex_double phase_factor, phase_factors[3];
double fc4_rec_real[81], fc4_rec_imag[81];
int fc4_elem_address;
for (i = 0; i < 81; i++) {
fc4_rec_real[i] = 0;
fc4_rec_imag[i] = 0;
}
num_satom = multiplicity->dims[0];
i = p2s[pi0];
for (j = 0; j < num_satom; j++) {
if (s2p[j] != p2s[pi1]) {
continue;
}
phase_factors[0] =
get_phase_factor(q, shortest_vectors, multiplicity, pi0, j, 1);
for (k = 0; k < num_satom; k++) {
if (s2p[k] != p2s[pi2]) {
continue;
}
phase_factors[1] =
get_phase_factor(q, shortest_vectors, multiplicity, pi0, k, 2);
for (l = 0; l < num_satom; l++) {
if (s2p[l] != p2s[pi3]) {
continue;
}
phase_factors[2] =
get_phase_factor(q, shortest_vectors, multiplicity, pi0, l, 3);
fc4_elem_address = (i * 81 * num_satom * num_satom * num_satom +
j * 81 * num_satom * num_satom +
k * 81 * num_satom +
l * 81);
phase_factor = phonoc_complex_prod(phase_factors[0], phase_factors[1]);
phase_factor = phonoc_complex_prod(phase_factor, phase_factors[2]);
for (m = 0; m < 81; m++) {
fc4_rec_real[m] +=
lapack_complex_double_real(phase_factor) * fc4[fc4_elem_address + m];
fc4_rec_imag[m] +=
lapack_complex_double_imag(phase_factor) * fc4[fc4_elem_address + m];
}
}
}
}
for (i = 0; i < 81; i++) {
fc4_rec_elem[i] =
lapack_make_complex_double(fc4_rec_real[i], fc4_rec_imag[i]);
}
}