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Fix vector types for energy in cpu

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This commit is contained in:
Alejandro Gallo 2023-01-23 14:44:54 +01:00
parent c8bdc4239f
commit 0d223e6ed9
1 changed files with 14 additions and 2 deletions
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16
src/atrip/Atrip.cxx
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@ -202,7 +202,7 @@ Atrip::Output Atrip::run(Atrip::Input<F> const& in) {
_CHECK_CUDA_SUCCESS("Zijk",
cuMemAlloc(&Zijk, sizeof(F) * No * No * No));
#else
std::vector<F> &Tai = _Tai, &epsi = _epsi, &epsa = _epsa;
DataPtr<F> Tai = _Tai.data(), epsi = _epsi.data(), epsa = _epsa.data();
Zijk = (DataFieldType<F>*)malloc(No*No*No * sizeof(DataFieldType<F>));
Tijk = (DataFieldType<F>*)malloc(No*No*No * sizeof(DataFieldType<F>));
#endif
@ -693,7 +693,7 @@ Atrip::Output Atrip::run(Atrip::Input<F> const& in) {
(DataFieldType<F>*)Tai,
#else
singlesContribution<F>(No, Nv, abc[0], abc[1], abc[2],
Tai.data(),
Tai,
#endif
(DataFieldType<F>*)abhh.unwrapSlice(Slice<F>::AB,
abc),
@ -733,18 +733,30 @@ Atrip::Output Atrip::run(Atrip::Input<F> const& in) {
1, 1, // for cuda
_epsabc,
No,
#if defined(HAVE_CUDA)
(DataFieldType<F>*)epsi,
(DataFieldType<F>*)Tijk,
(DataFieldType<F>*)Zijk,
#else
epsi,
Tijk,
Zijk,
#endif
tupleEnergy);
} else {
ACC_FUNCALL(getEnergySame<DataFieldType<F>>,
1, 1, // for cuda
_epsabc,
No,
#if defined(HAVE_CUDA)
(DataFieldType<F>*)epsi,
(DataFieldType<F>*)Tijk,
(DataFieldType<F>*)Zijk,
#else
epsi,
Tijk,
Zijk,
#endif
tupleEnergy);
})