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Update test_deepspin_a_hpp_tf.cc
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‎source/api_c/tests/test_deepspin_a_hpp_tf.cc‎

Lines changed: 79 additions & 81 deletions
Original file line numberDiff line numberDiff line change
@@ -100,49 +100,48 @@ TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist) {
100100
// }
101101
}
102102

103-
// TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) {
104-
// using VALUETYPE = TypeParam;
105-
// std::vector<VALUETYPE>& coord = this->coord;
106-
// std::vector<VALUETYPE>& spin = this->spin;
107-
// std::vector<int>& atype = this->atype;
108-
// std::vector<VALUETYPE>& box = this->box;
109-
// std::vector<VALUETYPE>& expected_e = this->expected_e;
110-
// std::vector<VALUETYPE>& expected_f = this->expected_f;
111-
// std::vector<VALUETYPE>& expected_fm = this->expected_fm;
112-
// // std::vector<VALUETYPE>& expected_v = this->expected_v;
113-
// unsigned int& natoms = this->natoms;
114-
// double& expected_tot_e = this->expected_tot_e;
115-
// // std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
116-
// deepmd::hpp::DeepSpin& dp = this->dp;
117-
// double ener;
118-
// std::vector<VALUETYPE> force, force_mag, virial, atom_ener, atom_vir;
119-
// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord,
120-
// spin,
121-
// atype, box);
103+
TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) {
104+
using VALUETYPE = TypeParam;
105+
std::vector<VALUETYPE>& coord = this->coord;
106+
std::vector<VALUETYPE>& spin = this->spin;
107+
std::vector<int>& atype = this->atype;
108+
std::vector<VALUETYPE>& box = this->box;
109+
std::vector<VALUETYPE>& expected_e = this->expected_e;
110+
std::vector<VALUETYPE>& expected_f = this->expected_f;
111+
std::vector<VALUETYPE>& expected_fm = this->expected_fm;
112+
// std::vector<VALUETYPE>& expected_v = this->expected_v;
113+
unsigned int& natoms = this->natoms;
114+
double& expected_tot_e = this->expected_tot_e;
115+
// std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
116+
deepmd::hpp::DeepSpin& dp = this->dp;
117+
double ener;
118+
std::vector<VALUETYPE> force, force_mag, virial, atom_ener, atom_vir;
119+
dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin,
120+
atype, box);
122121

123-
// EXPECT_EQ(force.size(), natoms * 3);
124-
// EXPECT_EQ(force_mag.size(), natoms * 3);
125-
// // EXPECT_EQ(virial.size(), 9);
126-
// EXPECT_EQ(atom_ener.size(), natoms);
127-
// // EXPECT_EQ(atom_vir.size(), natoms * 9);
122+
EXPECT_EQ(force.size(), natoms * 3);
123+
EXPECT_EQ(force_mag.size(), natoms * 3);
124+
// EXPECT_EQ(virial.size(), 9);
125+
EXPECT_EQ(atom_ener.size(), natoms);
126+
// EXPECT_EQ(atom_vir.size(), natoms * 9);
128127

129-
// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON);
130-
// for (int ii = 0; ii < natoms * 3; ++ii) {
131-
// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
132-
// }
133-
// for (int ii = 0; ii < natoms * 3; ++ii) {
134-
// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
135-
// }
136-
// // for (int ii = 0; ii < 3 * 3; ++ii) {
137-
// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
138-
// // }
139-
// for (int ii = 0; ii < natoms; ++ii) {
140-
// EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON);
141-
// }
142-
// // for (int ii = 0; ii < natoms * 9; ++ii) {
143-
// // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON);
144-
// // }
145-
// }
128+
EXPECT_LT(fabs(ener - expected_tot_e), EPSILON);
129+
for (int ii = 0; ii < natoms * 3; ++ii) {
130+
EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
131+
}
132+
for (int ii = 0; ii < natoms * 3; ++ii) {
133+
EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
134+
}
135+
// for (int ii = 0; ii < 3 * 3; ++ii) {
136+
// EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
137+
// }
138+
for (int ii = 0; ii < natoms; ++ii) {
139+
EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON);
140+
}
141+
// for (int ii = 0; ii < natoms * 9; ++ii) {
142+
// EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON);
143+
// }
144+
}
146145

147146
TYPED_TEST(TestInferDeepSpinTFAHPP, print_summary) {
148147
deepmd::hpp::DeepSpin& dp = this->dp;
@@ -157,7 +156,7 @@ class TestInferDeepSpinTFANoPbcHPP : public ::testing::Test {
157156
std::vector<VALUETYPE> spin = {0., 0., 1.2737, 0., 0., 1.2737,
158157
0., 0., 0., 0., 0., 0.};
159158
std::vector<int> atype = {0, 0, 1, 1};
160-
std::vector<VALUETYPE> box = {};
159+
std::vector<VALUETYPE> box = {100., 0., 0., 0., 100., 0., 0., 0., 100.};
161160
std::vector<VALUETYPE> expected_e = {-7.313160384523243, -7.312173646552338,
162161
-2.8984477845267067,
163162
-2.8984477845267067};
@@ -239,44 +238,43 @@ TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_build_nlist) {
239238
// }
240239
}
241240

242-
// TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) {
243-
// using VALUETYPE = TypeParam;
244-
// std::vector<VALUETYPE>& coord = this->coord;
245-
// std::vector<VALUETYPE>& spin = this->spin;
246-
// std::vector<int>& atype = this->atype;
247-
// std::vector<VALUETYPE>& box = this->box;
248-
// std::vector<VALUETYPE>& expected_e = this->expected_e;
249-
// std::vector<VALUETYPE>& expected_f = this->expected_f;
250-
// std::vector<VALUETYPE>& expected_fm = this->expected_fm;
251-
// // std::vector<VALUETYPE>& expected_v = this->expected_v;
252-
// unsigned int& natoms = this->natoms;
253-
// double& expected_tot_e = this->expected_tot_e;
254-
// // std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
255-
// deepmd::hpp::DeepSpin& dp = this->dp;
256-
// double ener;
257-
// std::vector<VALUETYPE> force, force_mag, virial;
258-
// std::vector<std::vector<int> > nlist_data = {{1}, {0}, {3}, {2}};
259-
// std::vector<int> ilist(natoms), numneigh(natoms);
260-
// std::vector<int*> firstneigh(natoms);
261-
// deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0],
262-
// &firstneigh[0]);
263-
// deepmd::hpp::convert_nlist(inlist, nlist_data);
264-
// dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0,
265-
// inlist,
266-
// 0);
241+
TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) {
242+
using VALUETYPE = TypeParam;
243+
std::vector<VALUETYPE>& coord = this->coord;
244+
std::vector<VALUETYPE>& spin = this->spin;
245+
std::vector<int>& atype = this->atype;
246+
std::vector<VALUETYPE>& box = this->box;
247+
std::vector<VALUETYPE>& expected_e = this->expected_e;
248+
std::vector<VALUETYPE>& expected_f = this->expected_f;
249+
std::vector<VALUETYPE>& expected_fm = this->expected_fm;
250+
// std::vector<VALUETYPE>& expected_v = this->expected_v;
251+
unsigned int& natoms = this->natoms;
252+
double& expected_tot_e = this->expected_tot_e;
253+
// std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
254+
deepmd::hpp::DeepSpin& dp = this->dp;
255+
double ener;
256+
std::vector<VALUETYPE> force, force_mag, virial;
257+
std::vector<std::vector<int> > nlist_data = {{1}, {0}, {3}, {2}};
258+
std::vector<int> ilist(natoms), numneigh(natoms);
259+
std::vector<int*> firstneigh(natoms);
260+
deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0],
261+
&firstneigh[0]);
262+
deepmd::hpp::convert_nlist(inlist, nlist_data);
263+
dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, inlist,
264+
0);
267265

268-
// EXPECT_EQ(force.size(), natoms * 3);
269-
// EXPECT_EQ(force_mag.size(), natoms * 3);
270-
// // EXPECT_EQ(virial.size(), 9);
266+
EXPECT_EQ(force.size(), natoms * 3);
267+
EXPECT_EQ(force_mag.size(), natoms * 3);
268+
// EXPECT_EQ(virial.size(), 9);
271269

272-
// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON);
273-
// for (int ii = 0; ii < natoms * 3; ++ii) {
274-
// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
275-
// }
276-
// for (int ii = 0; ii < natoms * 3; ++ii) {
277-
// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
278-
// }
279-
// // for (int ii = 0; ii < 3 * 3; ++ii) {
280-
// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
281-
// // }
282-
// }
270+
EXPECT_LT(fabs(ener - expected_tot_e), EPSILON);
271+
for (int ii = 0; ii < natoms * 3; ++ii) {
272+
EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
273+
}
274+
for (int ii = 0; ii < natoms * 3; ++ii) {
275+
EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
276+
}
277+
// for (int ii = 0; ii < 3 * 3; ++ii) {
278+
// EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
279+
// }
280+
}

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