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Change Kshell sorting precision to full precision #5411

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10 changes: 4 additions & 6 deletions src/Particle/LongRange/KContainer.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -106,8 +106,6 @@ void KContainer::BuildKLists(const ParticleLayout& lattice, const PosType& twist
{
TinyVector<int, DIM + 1> TempActualMax;
TinyVector<int, DIM> kvec;
TinyVector<RealType, DIM> kvec_cart;
RealType modk2;
std::vector<TinyVector<int, DIM>> kpts_tmp;
std::vector<PosType> kpts_cart_tmp;
std::vector<RealType> ksq_tmp;
Expand All @@ -129,9 +127,9 @@ void KContainer::BuildKLists(const ParticleLayout& lattice, const PosType& twist
if (i == 0 && j == 0 && k == 0)
continue;
//Convert kvec to Cartesian
kvec_cart = lattice.k_cart(kvec + twist);
auto kvec_cart = lattice.k_cart(kvec + twist);
//Find modk
modk2 = dot(kvec_cart, kvec_cart);
const auto modk2 = dot(kvec_cart, kvec_cart);
if (modk2 > kcut2)
continue; //Inside cutoff?
//This k-point should be added to the list
Expand Down Expand Up @@ -171,8 +169,8 @@ void KContainer::BuildKLists(const ParticleLayout& lattice, const PosType& twist
if (kvec[2] > mmax[2])
kvec[2] -= kdimsize;
// get cartesian location and modk2
kvec_cart = lattice.k_cart(kvec);
modk2 = dot(kvec_cart, kvec_cart);
auto kvec_cart = lattice.k_cart(kvec);
const auto modk2 = dot(kvec_cart, kvec_cart);
// add k-point to lists
kpts_tmp.push_back(kvec);
kpts_cart_tmp.push_back(kvec_cart);
Expand Down
10 changes: 4 additions & 6 deletions src/Particle/LongRange/tests/test_ewald3d.cpp
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Expand Up @@ -45,9 +45,8 @@ TEST_CASE("ewald3d", "[lrhandler]")
handler.initBreakup(ref);
CHECK(handler.Sigma == Approx(std::sqrt(lattice.LR_kc / (2.0 * lattice.LR_rc))));

std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK(handler.MaxKshell == 78);
CHECK(handler.LR_rc == Approx(2.5));
CHECK(handler.LR_kc == Approx(12));

Expand Down Expand Up @@ -94,9 +93,8 @@ TEST_CASE("ewald3d df", "[lrhandler]")
handler.initBreakup(ref);
CHECK(handler.Sigma == Approx(std::sqrt(lattice.LR_kc / (2.0 * lattice.LR_rc))));

std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK(handler.MaxKshell == 78);
CHECK(handler.LR_rc == Approx(2.5));
CHECK(handler.LR_kc == Approx(12));

Expand Down
5 changes: 2 additions & 3 deletions src/Particle/LongRange/tests/test_lrhandler.cpp
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Expand Up @@ -47,9 +47,8 @@ TEST_CASE("dummy", "[lrhandler]")

handler.initBreakup(ref);

std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK(handler.MaxKshell == 78);
CHECK(handler.LR_kc == Approx(12));
CHECK(handler.LR_rc == Approx(0));

Expand Down
10 changes: 4 additions & 6 deletions src/Particle/LongRange/tests/test_srcoul.cpp
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Expand Up @@ -53,9 +53,8 @@ TEST_CASE("srcoul", "[lrhandler]")

handler.initBreakup(ref);

std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK(handler.MaxKshell == 78);
CHECK(Approx(handler.LR_rc) == 2.5);
CHECK(Approx(handler.LR_kc) == 12);

Expand Down Expand Up @@ -98,9 +97,8 @@ TEST_CASE("srcoul df", "[lrhandler]")

handler.initBreakup(ref);

std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK(handler.MaxKshell == 78);
CHECK(Approx(handler.LR_rc) == 2.5);
CHECK(Approx(handler.LR_kc) == 12);

Expand Down
5 changes: 2 additions & 3 deletions src/Particle/LongRange/tests/test_temp.cpp
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Expand Up @@ -54,9 +54,8 @@ TEST_CASE("temp3d", "[lrhandler]")

handler.initBreakup(ref);

std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
app_log() << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
CHECK(handler.MaxKshell == 78);
CHECK(Approx(handler.LR_rc) == 2.5);
CHECK(Approx(handler.LR_kc) == 12);

Expand Down