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Update test_deepspin_a_hpp_tf.cc
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@iProzd
iProzd committed Nov 9, 2024
1 parent 68cfb94 commit ea19b35
Showing 1 changed file with 79 additions and 81 deletions.
160 changes: 79 additions & 81 deletions source/api_c/tests/test_deepspin_a_hpp_tf.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -100,49 +100,48 @@ TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist) {
// }
}

// TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) {
// using VALUETYPE = TypeParam;
// std::vector<VALUETYPE>& coord = this->coord;
// std::vector<VALUETYPE>& spin = this->spin;
// std::vector<int>& atype = this->atype;
// std::vector<VALUETYPE>& box = this->box;
// std::vector<VALUETYPE>& expected_e = this->expected_e;
// std::vector<VALUETYPE>& expected_f = this->expected_f;
// std::vector<VALUETYPE>& expected_fm = this->expected_fm;
// // std::vector<VALUETYPE>& expected_v = this->expected_v;
// unsigned int& natoms = this->natoms;
// double& expected_tot_e = this->expected_tot_e;
// // std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
// deepmd::hpp::DeepSpin& dp = this->dp;
// double ener;
// std::vector<VALUETYPE> force, force_mag, virial, atom_ener, atom_vir;
// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord,
// spin,
// atype, box);
TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) {
using VALUETYPE = TypeParam;
std::vector<VALUETYPE>& coord = this->coord;
std::vector<VALUETYPE>& spin = this->spin;
std::vector<int>& atype = this->atype;
std::vector<VALUETYPE>& box = this->box;
std::vector<VALUETYPE>& expected_e = this->expected_e;
std::vector<VALUETYPE>& expected_f = this->expected_f;
std::vector<VALUETYPE>& expected_fm = this->expected_fm;
// std::vector<VALUETYPE>& expected_v = this->expected_v;
unsigned int& natoms = this->natoms;
double& expected_tot_e = this->expected_tot_e;
// std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
deepmd::hpp::DeepSpin& dp = this->dp;
double ener;
std::vector<VALUETYPE> force, force_mag, virial, atom_ener, atom_vir;
dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin,
atype, box);

// EXPECT_EQ(force.size(), natoms * 3);
// EXPECT_EQ(force_mag.size(), natoms * 3);
// // EXPECT_EQ(virial.size(), 9);
// EXPECT_EQ(atom_ener.size(), natoms);
// // EXPECT_EQ(atom_vir.size(), natoms * 9);
EXPECT_EQ(force.size(), natoms * 3);
EXPECT_EQ(force_mag.size(), natoms * 3);
// EXPECT_EQ(virial.size(), 9);
EXPECT_EQ(atom_ener.size(), natoms);
// EXPECT_EQ(atom_vir.size(), natoms * 9);

// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON);
// for (int ii = 0; ii < natoms * 3; ++ii) {
// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
// }
// for (int ii = 0; ii < natoms * 3; ++ii) {
// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
// }
// // for (int ii = 0; ii < 3 * 3; ++ii) {
// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
// // }
// for (int ii = 0; ii < natoms; ++ii) {
// EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON);
// }
// // for (int ii = 0; ii < natoms * 9; ++ii) {
// // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON);
// // }
// }
EXPECT_LT(fabs(ener - expected_tot_e), EPSILON);
for (int ii = 0; ii < natoms * 3; ++ii) {
EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
}
for (int ii = 0; ii < natoms * 3; ++ii) {
EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
}
// for (int ii = 0; ii < 3 * 3; ++ii) {
// EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
// }
for (int ii = 0; ii < natoms; ++ii) {
EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON);
}
// for (int ii = 0; ii < natoms * 9; ++ii) {
// EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON);
// }
}

TYPED_TEST(TestInferDeepSpinTFAHPP, print_summary) {
deepmd::hpp::DeepSpin& dp = this->dp;
Expand All @@ -157,7 +156,7 @@ class TestInferDeepSpinTFANoPbcHPP : public ::testing::Test {
std::vector<VALUETYPE> spin = {0., 0., 1.2737, 0., 0., 1.2737,
0., 0., 0., 0., 0., 0.};
std::vector<int> atype = {0, 0, 1, 1};
std::vector<VALUETYPE> box = {};
std::vector<VALUETYPE> box = {100., 0., 0., 0., 100., 0., 0., 0., 100.};
std::vector<VALUETYPE> expected_e = {-7.313160384523243, -7.312173646552338,
-2.8984477845267067,
-2.8984477845267067};
Expand Down Expand Up @@ -239,44 +238,43 @@ TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_build_nlist) {
// }
}

// TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) {
// using VALUETYPE = TypeParam;
// std::vector<VALUETYPE>& coord = this->coord;
// std::vector<VALUETYPE>& spin = this->spin;
// std::vector<int>& atype = this->atype;
// std::vector<VALUETYPE>& box = this->box;
// std::vector<VALUETYPE>& expected_e = this->expected_e;
// std::vector<VALUETYPE>& expected_f = this->expected_f;
// std::vector<VALUETYPE>& expected_fm = this->expected_fm;
// // std::vector<VALUETYPE>& expected_v = this->expected_v;
// unsigned int& natoms = this->natoms;
// double& expected_tot_e = this->expected_tot_e;
// // std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
// deepmd::hpp::DeepSpin& dp = this->dp;
// double ener;
// std::vector<VALUETYPE> force, force_mag, virial;
// std::vector<std::vector<int> > nlist_data = {{1}, {0}, {3}, {2}};
// std::vector<int> ilist(natoms), numneigh(natoms);
// std::vector<int*> firstneigh(natoms);
// deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0],
// &firstneigh[0]);
// deepmd::hpp::convert_nlist(inlist, nlist_data);
// dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0,
// inlist,
// 0);
TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) {
using VALUETYPE = TypeParam;
std::vector<VALUETYPE>& coord = this->coord;
std::vector<VALUETYPE>& spin = this->spin;
std::vector<int>& atype = this->atype;
std::vector<VALUETYPE>& box = this->box;
std::vector<VALUETYPE>& expected_e = this->expected_e;
std::vector<VALUETYPE>& expected_f = this->expected_f;
std::vector<VALUETYPE>& expected_fm = this->expected_fm;
// std::vector<VALUETYPE>& expected_v = this->expected_v;
unsigned int& natoms = this->natoms;
double& expected_tot_e = this->expected_tot_e;
// std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
deepmd::hpp::DeepSpin& dp = this->dp;
double ener;
std::vector<VALUETYPE> force, force_mag, virial;
std::vector<std::vector<int> > nlist_data = {{1}, {0}, {3}, {2}};
std::vector<int> ilist(natoms), numneigh(natoms);
std::vector<int*> firstneigh(natoms);
deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0],
&firstneigh[0]);
deepmd::hpp::convert_nlist(inlist, nlist_data);
dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, inlist,
0);

// EXPECT_EQ(force.size(), natoms * 3);
// EXPECT_EQ(force_mag.size(), natoms * 3);
// // EXPECT_EQ(virial.size(), 9);
EXPECT_EQ(force.size(), natoms * 3);
EXPECT_EQ(force_mag.size(), natoms * 3);
// EXPECT_EQ(virial.size(), 9);

// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON);
// for (int ii = 0; ii < natoms * 3; ++ii) {
// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
// }
// for (int ii = 0; ii < natoms * 3; ++ii) {
// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
// }
// // for (int ii = 0; ii < 3 * 3; ++ii) {
// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
// // }
// }
EXPECT_LT(fabs(ener - expected_tot_e), EPSILON);
for (int ii = 0; ii < natoms * 3; ++ii) {
EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON);
}
for (int ii = 0; ii < natoms * 3; ++ii) {
EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON);
}
// for (int ii = 0; ii < 3 * 3; ++ii) {
// EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
// }
}

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