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修正SOGKSpace中的常量定义,使用MY_PI替代M_PI,并注释掉调试信息输出
1 parent e26c742 commit 88d6033

1 file changed

Lines changed: 12 additions & 12 deletions

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source/lmp/sog.cpp

Lines changed: 12 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -1759,7 +1759,7 @@ void SOGKSpace::compute_single(int eflag, int vflag) {
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// a1 = [Lx, 0, 0], a2 = [xy, Ly, 0], a3 = [xz, yz, Lz]
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double xy = domain->xy, xz_d = domain->xz, yz = domain->yz;
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double V = Lx * Ly * Lz;
1762-
double twopi_over_V = 2.0 * M_PI / V;
1762+
double twopi_over_V = 2.0 * MY_PI / V;
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// |b1|² from a2×a3 = [Ly·Lz, −xy·Lz, xy·yz − Ly·xz]
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double b1_sq = (Ly*Lz)*(Ly*Lz) + (xy*Lz)*(xy*Lz)
@@ -1776,7 +1776,7 @@ void SOGKSpace::compute_single(int eflag, int vflag) {
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k_min_sq = std::min({b1_sq, b2_sq, b3_sq});
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} else {
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double L_max = std::max({Lx, Ly, Lz});
1779-
k_min_sq = (2.0 * M_PI / L_max) * (2.0 * M_PI / L_max);
1779+
k_min_sq = (2.0 * MY_PI / L_max) * (2.0 * MY_PI / L_max);
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}
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double kfac_eff = 0.0;
@@ -1816,16 +1816,16 @@ void SOGKSpace::compute_single(int eflag, int vflag) {
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if (rd > max_rel_diff) max_rel_diff = rd;
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}
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}
1819-
if (comm->me == 0 && max_rel_diff > 0.0001) {
1820-
std::string msg = fmt::format(
1821-
" SOG virial: max |force·r - Fourier|/max = {:.6f}\n"
1822-
" force·r: {:12.4f} {:12.4f} {:12.4f} {:12.4f} {:12.4f} {:12.4f}\n"
1823-
" Fourier: {:12.4f} {:12.4f} {:12.4f} {:12.4f} {:12.4f} {:12.4f}\n",
1824-
max_rel_diff,
1825-
vr_all[0], vr_all[1], vr_all[2], vr_all[3], vr_all[4], vr_all[5],
1826-
virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]);
1827-
utils::logmesg(lmp, msg);
1828-
}
1819+
// if (comm->me == 0 && max_rel_diff > 0.0001) {
1820+
// std::string msg = fmt::format(
1821+
// " SOG virial: max |force·r - Fourier|/max = {:.6f}\n"
1822+
// " force·r: {:12.4f} {:12.4f} {:12.4f} {:12.4f} {:12.4f} {:12.4f}\n"
1823+
// " Fourier: {:12.4f} {:12.4f} {:12.4f} {:12.4f} {:12.4f} {:12.4f}\n",
1824+
// max_rel_diff,
1825+
// vr_all[0], vr_all[1], vr_all[2], vr_all[3], vr_all[4], vr_all[5],
1826+
// virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]);
1827+
// utils::logmesg(lmp, msg);
1828+
// }
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}
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}
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