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apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2022-05-12 09:24:37 -04:00
parent 371141f915
commit 5ad821ca5e
1 changed files with 19 additions and 19 deletions
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38
src/ML-IAP/mliap_descriptor_so3.cpp
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@ -282,25 +282,25 @@ void MLIAPDescriptorSO3::compute_force_gradients(class MLIAPData *data)
for (int jj = 0; jj < jnum; jj++) {
int j = data->jatoms[ij];
for (int inz = 0; inz < data->gamma_nnz; inz++){
const int l = data->gamma_row_index[ii][inz];
const int k = data->gamma_col_index[ii][inz];
for (int inz = 0; inz < data->gamma_nnz; inz++) {
const int l = data->gamma_row_index[ii][inz];
const int k = data->gamma_col_index[ii][inz];
data->gradforce[i][l] += data->gamma[ii][inz] *
so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3];
data->gradforce[i][l + data->yoffset] += data->gamma[ii][inz] *
so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3 + 1];
data->gradforce[i][l + data->zoffset] += data->gamma[ii][inz] *
so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3 + 2];
data->gradforce[j][l] -= data->gamma[ii][inz] *
so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3];
data->gradforce[j][l + data->yoffset] -= data->gamma[ii][inz] *
so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3 + 1];
data->gradforce[j][l + data->zoffset] -= data->gamma[ii][inz] *
so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3 + 2];
}
data->gradforce[i][l] +=
data->gamma[ii][inz] * so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3];
data->gradforce[i][l + data->yoffset] +=
data->gamma[ii][inz] * so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3 + 1];
data->gradforce[i][l + data->zoffset] +=
data->gamma[ii][inz] * so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3 + 2];
data->gradforce[j][l] -=
data->gamma[ii][inz] * so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3];
data->gradforce[j][l + data->yoffset] -=
data->gamma[ii][inz] * so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3 + 1];
data->gradforce[j][l + data->zoffset] -=
data->gamma[ii][inz] * so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3 + 2];
}
ij++;
}
}
}
}
@ -322,9 +322,9 @@ void MLIAPDescriptorSO3::compute_descriptor_gradients(class MLIAPData *data)
data->graddesc[ij][k][0] = so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3];
data->graddesc[ij][k][1] = so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3 + 1];
data->graddesc[ij][k][2] = so3ptr->m_dplist_r[(ij * (data->ndescriptors) + k) * 3 + 2];
}
}
ij++;
}
}
}
}