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Add old version of energies and only generate code for doubles

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This commit is contained in:
Alejandro Gallo 2023-01-25 12:50:19 +01:00
parent 2b8b3bd421
commit c7e3fa45bd
4 changed files with 137 additions and 3 deletions
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2
include/atrip/Operations.hpp
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@ -38,6 +38,8 @@ namespace acc {
__MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__
F maybeConjugateScalar(const F &a) { return a; }
// TODO: instantiate for std::complex<double>
#if defined(HAVE_CUDA)
template <>
__MAYBE_DEVICE__ __MAYBE_HOST__ __INLINE__

7
include/atrip/SliceUnion.hpp
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@ -573,12 +573,15 @@ template <typename F=double>
// TODO: do it through the slice class
slice.info.state = Slice<F>::Dispatched;
#if defined(HAVE_CUDA) && defined(ATRIP_SOURCES_IN_GPU)
# if !defined(ATRIP_CUDA_AWARE_MPI)
# if !defined(ATRIP_CUDA_AWARE_MPI)
# error "You need CUDA aware MPI to have slices on the GPU"
# endif
MPI_Irecv((void*)slice.data,
#elif defined(HAVE_CUDA) && !defined(ATRIP_SOURCES_IN_GPU)
slice.mpi_data = (F*)malloc(sizeof(F) * slice.size);
MPI_Irecv(slice.mpi_data,
#else
MPI_Irecv(slice.data,
MPI_Irecv((void*)slice.data,
#endif
slice.size,
traits::mpi::datatypeOf<F>(),

2
src/atrip/Atrip.cxx
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@ -903,5 +903,5 @@ Atrip::Output Atrip::run(Atrip::Input<F> const& in) {
}
// instantiate
template Atrip::Output Atrip::run(Atrip::Input<double> const& in);
template Atrip::Output Atrip::run(Atrip::Input<Complex> const& in);
// template Atrip::Output Atrip::run(Atrip::Input<Complex> const& in);
// Main:1 ends here

129
src/atrip/Equations.cxx
View File

@ -102,6 +102,7 @@ namespace atrip {
# define MIN(a, b) std::min((a), (b))
#endif
#if defined(ATRIP_NEW_ENERGY)
// [[file:~/cuda/atrip/atrip.org::*Energy][Energy:2]]
template <typename F>
@ -250,6 +251,131 @@ void getEnergySame
}
// Energy:2 ends here
#else
// [[file:~/cuda/atrip/atrip.org::*Energy][Energy:2]]
template <typename F>
__MAYBE_GLOBAL__
void getEnergyDistinct
( F const epsabc
, size_t const No
, F* const epsi
, F* const Tijk
, F* const Zijk
, double* _energy
) {
constexpr size_t blockSize=16;
F energy(0.);
for (size_t kk=0; kk<No; kk+=blockSize){
const size_t kend( MIN(No, kk+blockSize) );
for (size_t jj(kk); jj<No; jj+=blockSize){
const size_t jend( MIN( No, jj+blockSize) );
for (size_t ii(jj); ii<No; ii+=blockSize){
const size_t iend( MIN( No, ii+blockSize) );
for (size_t k(kk); k < kend; k++){
const F ek(epsi[k]);
const size_t jstart = jj > k ? jj : k;
for (size_t j(jstart); j < jend; j++){
F const ej(epsi[j]);
F const facjk = j == k ? F(0.5) : F(1.0);
size_t istart = ii > j ? ii : j;
for (size_t i(istart); i < iend; i++){
const F
ei(epsi[i])
, facij = i == j ? F(0.5) : F(1.0)
, denominator(epsabc - ei - ej - ek)
, U(Zijk[i + No*j + No*No*k])
, V(Zijk[i + No*k + No*No*j])
, W(Zijk[j + No*i + No*No*k])
, X(Zijk[j + No*k + No*No*i])
, Y(Zijk[k + No*i + No*No*j])
, Z(Zijk[k + No*j + No*No*i])
, A(acc::maybeConjugateScalar<F>(Tijk[i + No*j + No*No*k]))
, B(acc::maybeConjugateScalar<F>(Tijk[i + No*k + No*No*j]))
, C(acc::maybeConjugateScalar<F>(Tijk[j + No*i + No*No*k]))
, D(acc::maybeConjugateScalar<F>(Tijk[j + No*k + No*No*i]))
, E(acc::maybeConjugateScalar<F>(Tijk[k + No*i + No*No*j]))
, _F(acc::maybeConjugateScalar<F>(Tijk[k + No*j + No*No*i]))
, value
= 3.0 * ( A * U
+ B * V
+ C * W
+ D * X
+ E * Y
+ _F * Z )
+ ( ( U + X + Y )
- 2.0 * ( V + W + Z )
) * ( A + D + E )
+ ( ( V + W + Z )
- 2.0 * ( U + X + Y )
) * ( B + C + _F )
;
energy += 2.0 * value / denominator * facjk * facij;
} // i
} // j
} // k
} // ii
} // jj
} // kk
*_energy = acc::real(energy);
}
template <typename F>
__MAYBE_GLOBAL__
void getEnergySame
( F const epsabc
, size_t const No
, F* const epsi
, F* const Tijk
, F* const Zijk
, double* _energy
) {
constexpr size_t blockSize = 16;
F energy = F(0.);
for (size_t kk=0; kk<No; kk+=blockSize){
const size_t kend( MIN( kk+blockSize, No) );
for (size_t jj(kk); jj<No; jj+=blockSize){
const size_t jend( MIN( jj+blockSize, No) );
for (size_t ii(jj); ii<No; ii+=blockSize){
const size_t iend( MIN( ii+blockSize, No) );
for (size_t k(kk); k < kend; k++){
const F ek(epsi[k]);
const size_t jstart = jj > k ? jj : k;
for(size_t j(jstart); j < jend; j++){
const F facjk( j == k ? F(0.5) : F(1.0));
const F ej(epsi[j]);
const size_t istart = ii > j ? ii : j;
for(size_t i(istart); i < iend; i++){
const F
ei(epsi[i])
, facij ( i==j ? F(0.5) : F(1.0))
, denominator(epsabc - ei - ej - ek)
, U(Zijk[i + No*j + No*No*k])
, V(Zijk[j + No*k + No*No*i])
, W(Zijk[k + No*i + No*No*j])
, A(acc::maybeConjugateScalar<F>(Tijk[i + No*j + No*No*k]))
, B(acc::maybeConjugateScalar<F>(Tijk[j + No*k + No*No*i]))
, C(acc::maybeConjugateScalar<F>(Tijk[k + No*i + No*No*j]))
, value
= F(3.0) * ( A * U
+ B * V
+ C * W
)
- ( A + B + C ) * ( U + V + W )
;
energy += F(2.0) * value / denominator * facjk * facij;
} // i
} // j
} // k
} // ii
} // jj
} // kk
*_energy = acc::real(energy);
}
// Energy:2 ends here
#endif /* defined(ATRIP_NEW_ENERGY) */
// [[file:~/cuda/atrip/atrip.org::*Energy][Energy:3]]
// instantiate double
template
@ -274,6 +400,8 @@ void getEnergySame
, DataFieldType<double>* energy
);
// TODO: put this back in
#if defined(ATRIP_WITH_COMPLEX)
// instantiate Complex
template
__MAYBE_GLOBAL__
@ -297,6 +425,7 @@ void getEnergySame
, DataFieldType<double>* energy
);
// Energy:3 ends here
#endif
// [[file:~/cuda/atrip/atrip.org::*Singles%20contribution][Singles contribution:2]]
template <typename F> __MAYBE_GLOBAL__