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Merge branch 'develop' into fixhamtypos
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@ye-luo
ye-luo authored Mar 3, 2025
2 parents c74fb42 + 7731d57 commit eabff69
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Showing 3 changed files with 44 additions and 31 deletions.
3 changes: 2 additions & 1 deletion src/Particle/Lattice/CrystalLattice.h
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Original file line number Diff line number Diff line change
Expand Up @@ -220,7 +220,8 @@ struct CrystalLattice : public LRBreakupParameters<T, D>
/// return true if any direction of reduced coordinates u goes larger than 0.5
bool outOfBound(const TinyVector<T, D>& u) const;

inline void applyMinimumImage(TinyVector<T, D>& c) const
template <typename PT>
inline void applyMinimumImage(TinyVector<PT, D>& c) const
{
if (SuperCellEnum)
{
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3 changes: 2 additions & 1 deletion src/Particle/Lattice/ParticleBConds.h
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Original file line number Diff line number Diff line change
Expand Up @@ -69,7 +69,8 @@ template<class T, unsigned D, int SC>
struct DTD_BConds
{
/** constructor: doing nothing */
inline DTD_BConds(const CrystalLattice<T, D>& lat) {}
template<typename TT>
inline DTD_BConds(const CrystalLattice<TT, D>& lat) {}

/** apply BC on displ and return |displ|^2
* @param displ a displacement vector in the Cartesian coordinate
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69 changes: 40 additions & 29 deletions src/Particle/Lattice/ParticleBConds3DSoa.h
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Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,9 @@ template<class T>
struct DTD_BConds<T, 3, SUPERCELL_OPEN + SOA_OFFSET>
{
/** constructor: doing nothing */
inline DTD_BConds(const CrystalLattice<T, 3>& lat) {}
template<typename LT>
inline DTD_BConds(const CrystalLattice<LT, 3>& lat)
{}

template<typename PT, typename RSOA, typename DISPLSOA>
void computeDistances(const PT& pos,
Expand All @@ -46,7 +48,7 @@ struct DTD_BConds<T, 3, SUPERCELL_OPEN + SOA_OFFSET>
T* restrict dx = temp_dr.data(0);
T* restrict dy = temp_dr.data(1);
T* restrict dz = temp_dr.data(2);
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz: QMC_SIMD_ALIGNMENT)
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz : QMC_SIMD_ALIGNMENT)
for (int iat = first; iat < last; ++iat)
{
dx[iat] = px[iat] - x0;
Expand Down Expand Up @@ -83,10 +85,7 @@ struct DTD_BConds<T, 3, SUPERCELL_OPEN + SOA_OFFSET>
temp_r[iat] = std::sqrt(dx[iat] * dx[iat] + dy[iat] * dy[iat] + dz[iat] * dz[iat]);
}

T computeDist(T dx, T dy, T dz) const
{
return std::sqrt(dx * dx + dy * dy + dz * dz);
}
T computeDist(T dx, T dy, T dz) const { return std::sqrt(dx * dx + dy * dy + dz * dz); }
};

/** specialization for a periodic 3D, orthorombic cell
Expand All @@ -96,7 +95,8 @@ struct DTD_BConds<T, 3, PPPO + SOA_OFFSET>
{
T Linv0, L0, Linv1, L1, Linv2, L2, r2max, dummy;

inline DTD_BConds(const CrystalLattice<T, 3>& lat)
template<typename LT>
inline DTD_BConds(const CrystalLattice<LT, 3>& lat)
: Linv0(lat.OneOverLength[0]),
L0(lat.Length[0]),
Linv1(lat.OneOverLength[1]),
Expand Down Expand Up @@ -125,7 +125,7 @@ struct DTD_BConds<T, 3, PPPO + SOA_OFFSET>
T* restrict dx = temp_dr.data(0);
T* restrict dy = temp_dr.data(1);
T* restrict dz = temp_dr.data(2);
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz: QMC_SIMD_ALIGNMENT)
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz : QMC_SIMD_ALIGNMENT)
for (int iat = first; iat < last; ++iat)
{
const T x = (px[iat] - x0) * Linv0;
Expand Down Expand Up @@ -173,9 +173,9 @@ struct DTD_BConds<T, 3, PPPO + SOA_OFFSET>
T x = dx * Linv0;
T y = dy * Linv1;
T z = dz * Linv2;
dx = L0 * (x - round(x));
dy = L1 * (y - round(y));
dz = L2 * (z - round(z));
dx = L0 * (x - round(x));
dy = L1 * (y - round(y));
dz = L2 * (z - round(z));
return std::sqrt(dx * dx + dy * dy + dz * dz);
}
};
Expand All @@ -189,7 +189,9 @@ struct DTD_BConds<T, 3, PPPS + SOA_OFFSET>
{
T r00, r10, r20, r01, r11, r21, r02, r12, r22;
T g00, g10, g20, g01, g11, g21, g02, g12, g22;
DTD_BConds(const CrystalLattice<T, 3>& lat)

template<typename LT>
DTD_BConds(const CrystalLattice<LT, 3>& lat)
: r00(lat.R(0)),
r10(lat.R(3)),
r20(lat.R(6)),
Expand Down Expand Up @@ -231,7 +233,7 @@ struct DTD_BConds<T, 3, PPPS + SOA_OFFSET>
T* restrict dy = temp_dr.data(1);
T* restrict dz = temp_dr.data(2);

#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz: QMC_SIMD_ALIGNMENT)
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz : QMC_SIMD_ALIGNMENT)
for (int iat = first; iat < last; ++iat)
{
T displ_0 = px[iat] - x0;
Expand Down Expand Up @@ -331,7 +333,8 @@ struct DTD_BConds<T, 3, PPPG + SOA_OFFSET>
T r00, r10, r20, r01, r11, r21, r02, r12, r22;
TinyVector<TinyVector<T, 8>, 3> corners;

DTD_BConds(const CrystalLattice<T, 3>& lat)
template<typename LT>
DTD_BConds(const CrystalLattice<LT, 3>& lat)
{
TinyVector<TinyVector<T, 3>, 3> rb;
rb[0] = lat.a(0);
Expand Down Expand Up @@ -410,7 +413,7 @@ struct DTD_BConds<T, 3, PPPG + SOA_OFFSET>

constexpr T minusone(-1);
constexpr T one(1);
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz: QMC_SIMD_ALIGNMENT)
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz : QMC_SIMD_ALIGNMENT)
for (int iat = first; iat < last; ++iat)
{
const T flip = iat < flip_ind ? one : minusone;
Expand Down Expand Up @@ -546,7 +549,8 @@ struct DTD_BConds<T, 3, PPNG + SOA_OFFSET>
TinyVector<TinyVector<T, 3>, 3> rb;
TinyVector<TinyVector<T, 4>, 2> corners;

DTD_BConds(const CrystalLattice<T, 3>& lat)
template<typename LT>
DTD_BConds(const CrystalLattice<LT, 3>& lat)
{
rb[0] = lat.a(0);
rb[1] = lat.a(1);
Expand Down Expand Up @@ -598,7 +602,7 @@ struct DTD_BConds<T, 3, PPNG + SOA_OFFSET>

constexpr T minusone(-1);
constexpr T one(1);
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz: QMC_SIMD_ALIGNMENT)
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz : QMC_SIMD_ALIGNMENT)
for (int iat = first; iat < last; ++iat)
{
const T flip = iat < flip_ind ? one : minusone;
Expand Down Expand Up @@ -719,7 +723,8 @@ struct DTD_BConds<T, 3, PPNO + SOA_OFFSET>
{
T Linv0, L0, Linv1, L1;

inline DTD_BConds(const CrystalLattice<T, 3>& lat)
template<typename LT>
inline DTD_BConds(const CrystalLattice<LT, 3>& lat)
: Linv0(lat.OneOverLength[0]), L0(lat.Length[0]), Linv1(lat.OneOverLength[1]), L1(lat.Length[1])
{}

Expand All @@ -742,7 +747,7 @@ struct DTD_BConds<T, 3, PPNO + SOA_OFFSET>
T* restrict dy = temp_dr.data(1);
T* restrict dz = temp_dr.data(2);

#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz: QMC_SIMD_ALIGNMENT)
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz : QMC_SIMD_ALIGNMENT)
for (int iat = first; iat < last; ++iat)
{
T x = (px[iat] - x0) * Linv0;
Expand Down Expand Up @@ -787,8 +792,8 @@ struct DTD_BConds<T, 3, PPNO + SOA_OFFSET>
{
T x = dx * Linv0;
T y = dy * Linv1;
dx = L0 * (x - round(x));
dy = L1 * (y - round(y));
dx = L0 * (x - round(x));
dy = L1 * (y - round(y));
return std::sqrt(dx * dx + dy * dy + dz * dz);
}
};
Expand All @@ -800,7 +805,9 @@ struct DTD_BConds<T, 3, PPNS + SOA_OFFSET>
{
T r00, r10, r01, r11;
T g00, g10, g01, g11;
DTD_BConds(const CrystalLattice<T, 3>& lat)

template<typename LT>
DTD_BConds(const CrystalLattice<LT, 3>& lat)
: r00(lat.R(0)),
r10(lat.R(3)),
r01(lat.R(1)),
Expand Down Expand Up @@ -832,7 +839,7 @@ struct DTD_BConds<T, 3, PPNS + SOA_OFFSET>
T* restrict dy = temp_dr.data(1);
T* restrict dz = temp_dr.data(2);

#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz: QMC_SIMD_ALIGNMENT)
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz : QMC_SIMD_ALIGNMENT)
for (int iat = first; iat < last; ++iat)
{
T displ_0 = px[iat] - x0;
Expand Down Expand Up @@ -918,7 +925,9 @@ struct DTD_BConds<T, 3, SUPERCELL_WIRE + SOA_OFFSET>
{
T Linv0, L0;

inline DTD_BConds(const CrystalLattice<T, 3>& lat) : Linv0(lat.OneOverLength[0]), L0(lat.Length[0]) {}
template<typename LT>
inline DTD_BConds(const CrystalLattice<LT, 3>& lat) : Linv0(lat.OneOverLength[0]), L0(lat.Length[0])
{}
template<typename PT, typename RSOA, typename DISPLSOA>
void computeDistances(const PT& pos,
const RSOA& R0,
Expand All @@ -940,7 +949,7 @@ struct DTD_BConds<T, 3, SUPERCELL_WIRE + SOA_OFFSET>
T* restrict dy = temp_dr.data(1);
T* restrict dz = temp_dr.data(2);

#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz: QMC_SIMD_ALIGNMENT)
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz : QMC_SIMD_ALIGNMENT)
for (int iat = first; iat < last; ++iat)
{
T x = (px[iat] - x0) * Linv0;
Expand Down Expand Up @@ -981,8 +990,8 @@ struct DTD_BConds<T, 3, SUPERCELL_WIRE + SOA_OFFSET>

T computeDist(T dx, T dy, T dz) const
{
T x = dx * Linv0;
dx = L0 * (x - round(x));
T x = dx * Linv0;
dx = L0 * (x - round(x));
return std::sqrt(dx * dx + dy * dy + dz * dz);
}
};
Expand All @@ -999,7 +1008,8 @@ struct DTD_BConds<T, 3, PPPX + SOA_OFFSET>
T r2max;
TinyVector<TinyVector<T, 26>, 3> nextcells;

DTD_BConds(const CrystalLattice<T, 3>& lat)
template<typename LT>
DTD_BConds(const CrystalLattice<LT, 3>& lat)
: r00(lat.R(0)),
r10(lat.R(3)),
r20(lat.R(6)),
Expand Down Expand Up @@ -1078,7 +1088,8 @@ struct DTD_BConds<T, 3, PPNX + SOA_OFFSET>
T r2max;
TinyVector<TinyVector<T, 8>, 3> nextcells;

DTD_BConds(const CrystalLattice<T, 3>& lat)
template<typename LT>
DTD_BConds(const CrystalLattice<LT, 3>& lat)
: r00(lat.R(0)),
r10(lat.R(3)),
r01(lat.R(1)),
Expand Down

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