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fix typewise bug #736

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merged 1 commit into from
Sep 21, 2024
Merged

fix typewise bug #736

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8 changes: 6 additions & 2 deletions src/main_nep/dataset.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -191,6 +191,8 @@ static __global__ void gpu_find_neighbor_number(
const int* Na,
const int* Na_sum,
const bool use_typewise_cutoff,
const float typewise_cutoff_radial_factor,
const float typewise_cutoff_angular_factor,
const int* g_type,
const int* g_atomic_numbers,
const float g_rc_radial,
Expand Down Expand Up @@ -237,8 +239,8 @@ static __global__ void gpu_find_neighbor_number(
if (use_typewise_cutoff) {
int z1 = g_atomic_numbers[t1];
int z2 = g_atomic_numbers[t2];
rc_radial = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * 2.5f, rc_radial);
rc_angular = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * 2.0f, rc_angular);
rc_radial = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * typewise_cutoff_radial_factor, rc_radial);
rc_angular = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * typewise_cutoff_angular_factor, rc_angular);
}
if (distance_square < rc_radial * rc_radial) {
count_radial++;
Expand Down Expand Up @@ -274,6 +276,8 @@ void Dataset::find_neighbor(Parameters& para)
Na.data(),
Na_sum.data(),
para.use_typewise_cutoff,
para.typewise_cutoff_radial_factor,
para.typewise_cutoff_angular_factor,
type.data(),
atomic_numbers.data(),
para.rc_radial,
Expand Down
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