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PDoakORNLPDoakORNL
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Revert change from Lattice, always test both precisions KContainer
1 parent 7a0d557 commit fc69d34

1 file changed

Lines changed: 30 additions & 23 deletions

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‎src/Particle/LongRange/tests/test_kcontainer.cpp‎

Lines changed: 30 additions & 23 deletions
Original file line numberDiff line numberDiff line change
@@ -32,15 +32,16 @@ TEST_CASE("kcontainer at gamma in 3D", "[longrange]")
3232
const std::vector<double> kcs = {blat, std::sqrt(2) * blat, std::sqrt(3) * blat};
3333
const std::vector<int> nks = {6, 18, 26};
3434

35-
CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM> lattice;
35+
Lattice lattice;
3636
lattice.R.diagonal(1.0);
3737
lattice.set(lattice.R); // compute Rv and Gv from R
3838

3939
KContainer klists;
4040
for (int ik = 0; ik < kcs.size(); ik++)
4141
{
4242
const double kc = kcs[ik] + 1e-6;
43-
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc, ndim);
43+
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc,
44+
ndim);
4445
CHECK(klists.getKpts().size() == nks[ik]);
4546
}
4647
const int mxk = klists.getKpts().size();
@@ -68,20 +69,22 @@ TEST_CASE("kcontainer at twist in 3D", "[longrange]")
6869
// twist one shell of kvectors
6970
const double kc = blat + 1e-6;
7071

71-
CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM> lattice;
72+
Lattice lattice;
7273
lattice.R.diagonal(1.0);
7374
lattice.set(lattice.R); // compute Rv and Gv from R
7475

7576
KContainer klists;
7677

7778
PosType twist;
7879
twist[0] = 0.1;
79-
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc, ndim, twist);
80+
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc,
81+
ndim, twist);
8082
CHECK(klists.getKpts().size() == 1);
8183
CHECK(klists.getKptsCartWorking()[0][0] == Approx(blat * (twist[0] - 1)));
8284

8385
twist = {-0.5, 0, 0.5};
84-
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc, ndim, twist);
86+
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc,
87+
ndim, twist);
8588
int gvecs[3][3] = {{0, 0, -1}, {1, 0, -1}, {1, 0, 0}};
8689
CHECK(klists.getKpts().size() == 3);
8790
for (int ik = 0; ik < klists.getKpts().size(); ik++)
@@ -99,15 +102,16 @@ TEST_CASE("kcontainer at gamma in 2D", "[longrange]")
99102
const std::vector<double> kcs = {blat, std::sqrt(2) * blat, 2 * blat};
100103
const std::vector<int> nks = {4, 8, 12};
101104

102-
CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM> lattice;
105+
Lattice lattice;
103106
lattice.R.diagonal(1.0);
104107
lattice.set(lattice.R); // compute Rv and Gv from R
105108

106109
KContainer klists;
107110
for (int ik = 0; ik < kcs.size(); ik++)
108111
{
109112
const double kc = kcs[ik] + 1e-6;
110-
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc, ndim);
113+
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc,
114+
ndim);
111115
CHECK(klists.getKpts().size() == nks[ik]);
112116
}
113117
const int mxk = klists.getKpts().size();
@@ -135,28 +139,31 @@ TEST_CASE("kcontainer at twist in 2D", "[longrange]")
135139
// twist one shell of kvectors
136140
const double kc = blat + 1e-6;
137141

138-
CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM> lattice;
142+
Lattice lattice;
139143
lattice.R.diagonal(1.0);
140144
lattice.set(lattice.R); // compute Rv and Gv from R
141145

142146
KContainer klists;
143147

144148
PosType twist;
145149
twist[0] = 0.1;
146-
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc, ndim, twist);
150+
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc,
151+
ndim, twist);
147152
CHECK(klists.getKpts().size() == 1);
148153
CHECK(klists.getKptsCartWorking()[0][0] == Approx(blat * (twist[0] - 1)));
149154

150155
twist[1] = 0.1;
151-
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc, ndim, twist);
156+
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc,
157+
ndim, twist);
152158
CHECK(klists.getKpts().size() == 2);
153159
CHECK(klists.getKptsCartWorking()[0][0] == Approx(blat * (twist[0] - 1)));
154160
CHECK(klists.getKptsCartWorking()[0][1] == Approx(blat * twist[1]));
155161
CHECK(klists.getKptsCartWorking()[1][0] == Approx(blat * (twist[0])));
156162
CHECK(klists.getKptsCartWorking()[1][1] == Approx(blat * (twist[1] - 1)));
157163

158164
twist = {-0.5, 0.5, 0};
159-
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc, ndim, twist);
165+
klists.updateKLists<typename std::remove_cv_t<std::remove_reference_t<decltype(lattice)>>::Scalar_t>(lattice, kc,
166+
ndim, twist);
160167
CHECK(klists.getKpts().size() == 3);
161168
//for (int ik=0;ik<3;ik++)
162169
// app_log() << klists.getKptsCartWorking()[ik] << std::endl;
@@ -170,27 +177,21 @@ TEST_CASE("kcontainer at twist in 2D", "[longrange]")
170177

171178
TEST_CASE("kcontainer for diamond", "[longrange]")
172179
{
173-
// Communicate* comm = OHMMS::Controller;
174-
// ParticleSetPool particle_pool{MinimalParticlePool::make_diamondC_1x1x1(comm)};
175-
// ParticleSet pset_ions{*(particle_pool.getParticleSet("ion"))};
176-
177180
int ndim = 3;
178181

179-
// auto kcs = pset_ions.getSimulationCell().getKLists().numk;
180-
// std::cout << "kcs:" << kcs << '\n';
181-
182-
using Real = QMCTraits::RealType;
182+
using Real = QMCTraits::RealType;
183183
using FullPrecReal = QMCTraits::FullPrecRealType;
184-
185-
CrystalLattice<FullPrecReal, OHMMS_DIM> lattice;
184+
185+
Lattice lattice;
186186
lattice.BoxBConds = {true, true, true};
187187
Tensor<double, 3> lattice_mat{3.37316115, 3.37316115, 0.00000000, 0.00000000, 3.37316115,
188188
3.37316115, 3.37316115, 0.00000000, 3.37316115};
189189
lattice.set(lattice_mat);
190190
lattice.LR_dim_cutoff = 15;
191191
SimulationCell cell(lattice);
192192

193-
const KContainerT<Real>& klists = cell.getKLists();
193+
// In this test we check that both full and reduced precision KContainers agree
194+
const KContainerT<Real>& klists = cell.getKLists();
194195
std::remove_cv_t<std::remove_reference_t<decltype(KContainer().getKpts())>> kpoint_lists = {
195196
{-1, -1, -1}, {-1, 0, 0}, {0, -1, 0}, {0, 0, -1}, {0, 0, 1}, {0, 1, 0}, {1, 0, 0}, {1, 1, 1},
196197
{-1, -1, 0}, {-1, 0, -1}, {0, -1, -1}, {0, 1, 1}, {1, 0, 1}, {1, 1, 0}, {-2, -1, -1}, {-1, -2, -1},
@@ -269,12 +270,18 @@ TEST_CASE("kcontainer for diamond", "[longrange]")
269270
{1, 5, 0}, {1, 5, 4}, {3, -1, 4}, {3, 4, -1}, {4, -1, -1}, {4, -1, 3}, {4, 1, 5}, {4, 3, -1},
270271
{4, 5, 1}, {4, 5, 5}, {5, 0, 1}, {5, 1, 0}, {5, 1, 4}, {5, 4, 1}, {5, 4, 5}, {5, 5, 4},
271272
};
272-
double tolerance = 0.1;
273273
{
274274
INFO("Checking kpoint_lists");
275275
auto check = checkVector(klists.getKpts(), kpoint_lists, true);
276276
CHECKED_ELSE(check.result) { FAIL(check.result_message); }
277277
}
278+
279+
const KContainerT<FullPrecReal>& klists_full = cell.getKLists();
280+
{
281+
INFO("Checking kpoint_lists");
282+
auto check = checkVector(klists_full.getKpts(), kpoint_lists, true);
283+
CHECKED_ELSE(check.result) { FAIL(check.result_message); }
284+
}
278285
}
279286

280287

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