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Create test_deepspin_model_devi_hpp.cc
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‎source/api_c/tests/test_deepspin_model_devi_hpp.cc‎

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// SPDX-License-Identifier: LGPL-3.0-or-later
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#include <gtest/gtest.h>
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#include <algorithm>
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#include <cmath>
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#include <fstream>
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#include <vector>
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#include "deepmd.hpp"
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#include "test_utils.h"
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template <class VALUETYPE>
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class TestInferDeepSpinModeDevi : public ::testing::Test {
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protected:
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std::vector<VALUETYPE> coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74,
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3.51, 2.51, 2.60, 4.27, 3.22, 1.56};
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std::vector<VALUETYPE> spin = {0., 0., 1.2737, 0., 0., 1.2737,
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0., 0., 0., 0., 0., 0.};
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std::vector<int> atype = {0, 0, 1, 1};
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std::vector<VALUETYPE> box = {13., 0., 0., 0., 13., 0., 0., 0., 13.};
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int natoms;
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deepmd::hpp::DeepSpin dp0;
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deepmd::hpp::DeepSpin dp1;
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deepmd::hpp::DeepSpinModelDevi dp_md;
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void SetUp() override {
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{
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std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt";
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deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt",
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"deepspin_nlist.pb");
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dp0.init("deepspin_nlist.pb");
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}
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{
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std::string file_name = "../../tests/infer/deepspin_nlist-2.pbtxt";
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deepmd::hpp::convert_pbtxt_to_pb(
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"../../tests/infer/deepspin_nlist-2.pbtxt", "deepspin_nlist-2.pb");
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dp1.init("deepspin_nlist-2.pb");
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}
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dp_md.init(
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std::vector<std::string>({"deepspin_nlist.pb", "deepspin_nlist-2.pb"}));
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};
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void TearDown() override {};
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};
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TYPED_TEST_SUITE(TestInferDeepSpinModeDevi, ValueTypes);
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TYPED_TEST(TestInferDeepSpinModeDevi, attrs) {
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using VALUETYPE = TypeParam;
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std::vector<VALUETYPE>& coord = this->coord;
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std::vector<VALUETYPE>& spin = this->spin;
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std::vector<int>& atype = this->atype;
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std::vector<VALUETYPE>& box = this->box;
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int& natoms = this->natoms;
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deepmd::hpp::DeepSpin& dp0 = this->dp0;
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deepmd::hpp::DeepSpin& dp1 = this->dp1;
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deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md;
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EXPECT_EQ(dp0.cutoff(), dp_md.cutoff());
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EXPECT_EQ(dp0.numb_types(), dp_md.numb_types());
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// EXPECT_EQ(dp0.dim_fparam(), dp_md.dim_fparam());
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// EXPECT_EQ(dp0.dim_aparam(), dp_md.dim_aparam());
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EXPECT_EQ(dp1.cutoff(), dp_md.cutoff());
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EXPECT_EQ(dp1.numb_types(), dp_md.numb_types());
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// EXPECT_EQ(dp1.dim_fparam(), dp_md.dim_fparam());
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// EXPECT_EQ(dp1.dim_aparam(), dp_md.dim_aparam());
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}
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TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist) {
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using VALUETYPE = TypeParam;
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std::vector<VALUETYPE>& coord = this->coord;
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std::vector<VALUETYPE>& spin = this->spin;
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std::vector<int>& atype = this->atype;
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std::vector<VALUETYPE>& box = this->box;
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int& natoms = this->natoms;
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deepmd::hpp::DeepSpin& dp0 = this->dp0;
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deepmd::hpp::DeepSpin& dp1 = this->dp1;
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deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md;
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float rc = dp_md.cutoff();
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int nloc = coord.size() / 3;
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int nmodel = 2;
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std::vector<double> edir(nmodel), emd;
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std::vector<std::vector<VALUETYPE> > fdir(nmodel), fmagdir(nmodel),
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vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd;
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dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], coord, spin, atype, box);
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dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], coord, spin, atype, box);
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dp_md.compute(emd, fmd, fmmagd, vmd, coord, spin, atype, box);
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EXPECT_EQ(edir.size(), emd.size());
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EXPECT_EQ(fdir.size(), fmd.size());
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EXPECT_EQ(fmagdir.size(), fmmagd.size());
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// EXPECT_EQ(vdir.size(), vmd.size());
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for (int kk = 0; kk < nmodel; ++kk) {
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EXPECT_EQ(fdir[kk].size(), fmd[kk].size());
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EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size());
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// EXPECT_EQ(vdir[kk].size(), vmd[kk].size());
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}
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for (int kk = 0; kk < nmodel; ++kk) {
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EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON);
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for (int ii = 0; ii < fdir[0].size(); ++ii) {
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EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON);
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}
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for (int ii = 0; ii < fmagdir[0].size(); ++ii) {
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EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON);
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}
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// for (int ii = 0; ii < vdir[0].size(); ++ii) {
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// EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON);
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// }
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}
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}
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TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist_atomic) {
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using VALUETYPE = TypeParam;
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std::vector<VALUETYPE>& coord = this->coord;
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std::vector<VALUETYPE>& spin = this->spin;
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std::vector<int>& atype = this->atype;
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std::vector<VALUETYPE>& box = this->box;
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int& natoms = this->natoms;
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deepmd::hpp::DeepSpin& dp0 = this->dp0;
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deepmd::hpp::DeepSpin& dp1 = this->dp1;
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deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md;
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int nmodel = 2;
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std::vector<double> edir(nmodel), emd;
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std::vector<std::vector<VALUETYPE> > fdir(nmodel), fmagdir(nmodel),
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vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd, aedir(nmodel), aemd,
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avdir(nmodel), avmd(nmodel);
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dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], aedir[0], avdir[0], coord,
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spin, atype, box);
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dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], aedir[1], avdir[1], coord,
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spin, atype, box);
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dp_md.compute(emd, fmd, fmmagd, vmd, aemd, avmd, coord, spin, atype, box);
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EXPECT_EQ(edir.size(), emd.size());
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EXPECT_EQ(fdir.size(), fmd.size());
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EXPECT_EQ(fmagdir.size(), fmmagd.size());
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// EXPECT_EQ(vdir.size(), vmd.size());
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EXPECT_EQ(aedir.size(), aemd.size());
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// EXPECT_EQ(avdir.size(), avmd.size());
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for (int kk = 0; kk < nmodel; ++kk) {
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EXPECT_EQ(fdir[kk].size(), fmd[kk].size());
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EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size());
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// EXPECT_EQ(vdir[kk].size(), vmd[kk].size());
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EXPECT_EQ(aedir[kk].size(), aemd[kk].size());
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// EXPECT_EQ(avdir[kk].size(), avmd[kk].size());
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}
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for (int kk = 0; kk < nmodel; ++kk) {
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EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON);
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for (int ii = 0; ii < fdir[0].size(); ++ii) {
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EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON);
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}
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for (int ii = 0; ii < fmagdir[0].size(); ++ii) {
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EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON);
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}
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// for (int ii = 0; ii < vdir[0].size(); ++ii) {
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// EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON);
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// }
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for (int ii = 0; ii < aedir[0].size(); ++ii) {
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EXPECT_LT(fabs(aedir[kk][ii] - aemd[kk][ii]), EPSILON);
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}
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// for (int ii = 0; ii < avdir[0].size(); ++ii) {
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// EXPECT_LT(fabs(avdir[kk][ii] - avmd[kk][ii]), EPSILON);
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// }
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}
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}

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