-
Notifications
You must be signed in to change notification settings - Fork 524
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Create test_deepspin_model_devi_hpp.cc
- Loading branch information
Showing
1 changed file
with
166 additions
and
0 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,166 @@ | ||
| // SPDX-License-Identifier: LGPL-3.0-or-later | ||
| #include <gtest/gtest.h> | ||
|
|
||
| #include <algorithm> | ||
| #include <cmath> | ||
| #include <fstream> | ||
| #include <vector> | ||
|
|
||
| #include "deepmd.hpp" | ||
| #include "test_utils.h" | ||
|
|
||
| template <class VALUETYPE> | ||
| class TestInferDeepSpinModeDevi : public ::testing::Test { | ||
| protected: | ||
| std::vector<VALUETYPE> coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, | ||
| 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; | ||
| 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 = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; | ||
| int natoms; | ||
|
|
||
| deepmd::hpp::DeepSpin dp0; | ||
| deepmd::hpp::DeepSpin dp1; | ||
| deepmd::hpp::DeepSpinModelDevi dp_md; | ||
|
|
||
| void SetUp() override { | ||
| { | ||
| std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; | ||
| deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", | ||
| "deepspin_nlist.pb"); | ||
| dp0.init("deepspin_nlist.pb"); | ||
| } | ||
| { | ||
| std::string file_name = "../../tests/infer/deepspin_nlist-2.pbtxt"; | ||
| deepmd::hpp::convert_pbtxt_to_pb( | ||
| "../../tests/infer/deepspin_nlist-2.pbtxt", "deepspin_nlist-2.pb"); | ||
| dp1.init("deepspin_nlist-2.pb"); | ||
| } | ||
| dp_md.init( | ||
| std::vector<std::string>({"deepspin_nlist.pb", "deepspin_nlist-2.pb"})); | ||
| }; | ||
|
|
||
| void TearDown() override {}; | ||
| }; | ||
|
|
||
| TYPED_TEST_SUITE(TestInferDeepSpinModeDevi, ValueTypes); | ||
|
|
||
| TYPED_TEST(TestInferDeepSpinModeDevi, attrs) { | ||
| 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; | ||
| int& natoms = this->natoms; | ||
| deepmd::hpp::DeepSpin& dp0 = this->dp0; | ||
| deepmd::hpp::DeepSpin& dp1 = this->dp1; | ||
| deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; | ||
| EXPECT_EQ(dp0.cutoff(), dp_md.cutoff()); | ||
| EXPECT_EQ(dp0.numb_types(), dp_md.numb_types()); | ||
| // EXPECT_EQ(dp0.dim_fparam(), dp_md.dim_fparam()); | ||
| // EXPECT_EQ(dp0.dim_aparam(), dp_md.dim_aparam()); | ||
| EXPECT_EQ(dp1.cutoff(), dp_md.cutoff()); | ||
| EXPECT_EQ(dp1.numb_types(), dp_md.numb_types()); | ||
| // EXPECT_EQ(dp1.dim_fparam(), dp_md.dim_fparam()); | ||
| // EXPECT_EQ(dp1.dim_aparam(), dp_md.dim_aparam()); | ||
| } | ||
|
|
||
| TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_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; | ||
| int& natoms = this->natoms; | ||
| deepmd::hpp::DeepSpin& dp0 = this->dp0; | ||
| deepmd::hpp::DeepSpin& dp1 = this->dp1; | ||
| deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; | ||
| float rc = dp_md.cutoff(); | ||
| int nloc = coord.size() / 3; | ||
|
|
||
| int nmodel = 2; | ||
| std::vector<double> edir(nmodel), emd; | ||
| std::vector<std::vector<VALUETYPE> > fdir(nmodel), fmagdir(nmodel), | ||
| vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd; | ||
| dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], coord, spin, atype, box); | ||
| dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], coord, spin, atype, box); | ||
| dp_md.compute(emd, fmd, fmmagd, vmd, coord, spin, atype, box); | ||
|
|
||
| EXPECT_EQ(edir.size(), emd.size()); | ||
| EXPECT_EQ(fdir.size(), fmd.size()); | ||
| EXPECT_EQ(fmagdir.size(), fmmagd.size()); | ||
| // EXPECT_EQ(vdir.size(), vmd.size()); | ||
| for (int kk = 0; kk < nmodel; ++kk) { | ||
| EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); | ||
| EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); | ||
| // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); | ||
| } | ||
| for (int kk = 0; kk < nmodel; ++kk) { | ||
| EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); | ||
| for (int ii = 0; ii < fdir[0].size(); ++ii) { | ||
| EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); | ||
| } | ||
| for (int ii = 0; ii < fmagdir[0].size(); ++ii) { | ||
| EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); | ||
| } | ||
| // for (int ii = 0; ii < vdir[0].size(); ++ii) { | ||
| // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); | ||
| // } | ||
| } | ||
| } | ||
|
|
||
| TYPED_TEST(TestInferDeepSpinModeDevi, 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; | ||
| int& natoms = this->natoms; | ||
| deepmd::hpp::DeepSpin& dp0 = this->dp0; | ||
| deepmd::hpp::DeepSpin& dp1 = this->dp1; | ||
| deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; | ||
|
|
||
| int nmodel = 2; | ||
| std::vector<double> edir(nmodel), emd; | ||
| std::vector<std::vector<VALUETYPE> > fdir(nmodel), fmagdir(nmodel), | ||
| vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd, aedir(nmodel), aemd, | ||
| avdir(nmodel), avmd(nmodel); | ||
| dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], aedir[0], avdir[0], coord, | ||
| spin, atype, box); | ||
| dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], aedir[1], avdir[1], coord, | ||
| spin, atype, box); | ||
| dp_md.compute(emd, fmd, fmmagd, vmd, aemd, avmd, coord, spin, atype, box); | ||
|
|
||
| EXPECT_EQ(edir.size(), emd.size()); | ||
| EXPECT_EQ(fdir.size(), fmd.size()); | ||
| EXPECT_EQ(fmagdir.size(), fmmagd.size()); | ||
| // EXPECT_EQ(vdir.size(), vmd.size()); | ||
| EXPECT_EQ(aedir.size(), aemd.size()); | ||
| // EXPECT_EQ(avdir.size(), avmd.size()); | ||
| for (int kk = 0; kk < nmodel; ++kk) { | ||
| EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); | ||
| EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); | ||
| // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); | ||
| EXPECT_EQ(aedir[kk].size(), aemd[kk].size()); | ||
| // EXPECT_EQ(avdir[kk].size(), avmd[kk].size()); | ||
| } | ||
| for (int kk = 0; kk < nmodel; ++kk) { | ||
| EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); | ||
| for (int ii = 0; ii < fdir[0].size(); ++ii) { | ||
| EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); | ||
| } | ||
| for (int ii = 0; ii < fmagdir[0].size(); ++ii) { | ||
| EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); | ||
| } | ||
| // for (int ii = 0; ii < vdir[0].size(); ++ii) { | ||
| // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); | ||
| // } | ||
| for (int ii = 0; ii < aedir[0].size(); ++ii) { | ||
| EXPECT_LT(fabs(aedir[kk][ii] - aemd[kk][ii]), EPSILON); | ||
| } | ||
| // for (int ii = 0; ii < avdir[0].size(); ++ii) { | ||
| // EXPECT_LT(fabs(avdir[kk][ii] - avmd[kk][ii]), EPSILON); | ||
| // } | ||
| } | ||
| } |