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Fix nonzero-Gamma point issue of dipole-dipole #21

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Merged
atztogo merged 1 commit into from
Jun 10, 2026
Merged

Fix nonzero-Gamma point issue of dipole-dipole #21

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36 changes: 15 additions & 21 deletions src/dynmat.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -279,23 +279,20 @@ fn get_dd(
// below will divide by zero (`dpart = 0`). Phonopy does not
// strictly enforce the first-BZ precondition today; phono3py does.
// Revisit this when the precondition is broken in practice.
let q_at_gamma = at_gamma_continuous(q_cart);
for (g, kk_g) in g_list.iter().zip(kk.iter_mut()) {
let q_k = [g[0] + q_cart[0], g[1] + q_cart[1], g[2] + q_cart[2]];
if q_at_gamma {
let norm = q_k[0] * q_k[0] + q_k[1] * q_k[1] + q_k[2] * q_k[2];
if norm < Q2_ZERO_TOLERANCE {
if let Some(qd) = q_direction_cart {
let dpart = dielectric_part(qd, dielectric);
for i in 0..3 {
for j in 0..3 {
kk_g[i][j] = qd[i] * qd[j] / dpart;
}
let norm = q_k[0] * q_k[0] + q_k[1] * q_k[1] + q_k[2] * q_k[2];
if norm < Q2_ZERO_TOLERANCE {
if let Some(qd) = q_direction_cart {
let dpart = dielectric_part(qd, dielectric);
for i in 0..3 {
for j in 0..3 {
kk_g[i][j] = qd[i] * qd[j] / dpart;
}
}
// q_direction_cart == None leaves kk_g at zero.
continue;
}
// q_direction_cart == None leaves kk_g at zero.
continue;
}
let dpart = dielectric_part(q_k, dielectric);
let damp = (-dpart / l2).exp();
Expand Down Expand Up @@ -534,18 +531,15 @@ pub fn get_derivative_recip_dipole_dipole(
// `dDdq/main.tex`: T_mu has shape (3, 3, 3) over (mu, beta, beta').
let lambda_sq = lambda * lambda;
let mut kk: Vec<[MatD; 3]> = vec![[[[0.0; 3]; 3]; 3]; g_list.len()];
let q_at_gamma = at_gamma_continuous(q_cart);
for (g, kk_g) in g_list.iter().zip(kk.iter_mut()) {
let q_k = [g[0] + q_cart[0], g[1] + q_cart[1], g[2] + q_cart[2]];
if q_at_gamma {
let norm = q_k[0] * q_k[0] + q_k[1] * q_k[1] + q_k[2] * q_k[2];
if norm < Q2_ZERO_TOLERANCE {
if let Some(qd) = q_direction_cart {
fill_t_mu_slab(kk_g, qd, dielectric, lambda_sq);
}
// q_direction_cart == None leaves kk_g at zero.
continue;
let norm = q_k[0] * q_k[0] + q_k[1] * q_k[1] + q_k[2] * q_k[2];
if norm < Q2_ZERO_TOLERANCE {
if let Some(qd) = q_direction_cart {
fill_t_mu_slab(kk_g, qd, dielectric, lambda_sq);
}
// q_direction_cart == None leaves kk_g at zero.
continue;
}
fill_t_mu_slab(kk_g, q_k, dielectric, lambda_sq);
}
Expand Down
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