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Revert PR 5351 (#5358)

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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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Dynamics of Condensed Matter 2026-06-05 22:21:03 +02:00 • committed by GitHub
parent 2e4a83415a
commit 78cce949b3
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1 changed files with 28 additions and 4 deletions
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32
src/grid/gpu/grid_gpu_context.h
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@ -280,10 +280,34 @@ public:
}
void check_orthorhombicity(const bool ortho) {
// Keep the PW grid classification. The GPU orthorhombic kernels assume the
// axis-aligned grid layout selected by cell2grid; mutually orthogonal
// lattice vectors alone are not enough.
orthorhombic_ = ortho;
if (ortho) {
orthorhombic_ = true;
return;
}
T norm1, norm2, norm3;
bool orthogonal[3] = {false, false, false};
norm1 = dh_[0] * dh_[0] + dh_[1] * dh_[1] + dh_[2] * dh_[2];
norm2 = dh_[3] * dh_[3] + dh_[4] * dh_[4] + dh_[5] * dh_[5];
norm3 = dh_[6] * dh_[6] + dh_[7] * dh_[7] + dh_[8] * dh_[8];
norm1 = 1.0 / sqrt(norm1);
norm2 = 1.0 / sqrt(norm2);
norm3 = 1.0 / sqrt(norm3);
/* x z */
orthogonal[0] =
((fabs(dh_[0] * dh_[6] + dh_[1] * dh_[7] + dh_[2] * dh_[8]) * norm1 *
norm3) < 1e-12);
/* y z */
orthogonal[1] =
((fabs(dh_[3] * dh_[6] + dh_[4] * dh_[7] + dh_[5] * dh_[8]) * norm2 *
norm3) < 1e-12);
/* x y */
orthogonal[2] =
((fabs(dh_[0] * dh_[3] + dh_[1] * dh_[4] + dh_[2] * dh_[5]) * norm1 *
norm2) < 1e-12);
orthorhombic_ = orthogonal[0] && orthogonal[1] && orthogonal[2];
}
inline void copy_to_host(T *data__, offloadStream_t &stream) {