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@CaRoLZhangxy
CaRoLZhangxy committed Apr 19, 2024
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288 changes: 288 additions & 0 deletions source/api_cc/tests/test_deeppot_dpa_pt.cc
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// SPDX-License-Identifier: LGPL-3.0-or-later
#include <fcntl.h>
#include <gtest/gtest.h>
#include <sys/stat.h>
#include <sys/types.h>

#include <algorithm>
#include <cmath>
#include <fstream>
#include <vector>

#include "DeepPot.h"
#include "neighbor_list.h"
#include "test_utils.h"

// 1e-10 cannot pass; unclear bug or not
#undef EPSILON
#define EPSILON (std::is_same<VALUETYPE, double>::value ? 1e-7 : 1e-4)

template <class VALUETYPE>
class TestInferDeepPotDpaPt : public ::testing::Test {
protected:
std::vector<VALUETYPE> coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74,
00.25, 3.32, 1.68, 3.36, 3.00, 1.81,
3.51, 2.51, 2.60, 4.27, 3.22, 1.56};
std::vector<int> atype = {0, 0, 0, 0, 0, 0};
std::vector<VALUETYPE> box = {13., 0., 0., 0., 13., 0., 0., 0., 13.};
std::vector<VALUETYPE> expected_e = {
-92.764905689986, -186.094047026640, -186.076093742681, -92.655789598697,
-185.718629663486};
std::vector<VALUETYPE> expected_f = {
-6.014285454688, -0.117415862256, 0.909976406194, -0.058755844443,
-0.589966016072, -0.235278171532, 0.483870488636, 0.338301034169,
-0.538259022526, 5.229560416553};
std::vector<VALUETYPE> expected_v = {
-10.354386415497, 0.920140248533, 6.499718669934, -16.258335886103,
0.067297469207, -0.575195264098, 4.392295016061, -0.338241970141,
-0.835516051852, -14.851643816437, 0.033098659297, -1.061263863927,
2.374008409869, -0.016149388418, 0.170055485103, 8.600268264426,
-0.027869254689, 0.691937433336, 6.169225730997, 0.244831791298,
0.034831047240, 12.137933736936, 0.115779703815, 0.522653171179,
-10.043154308105, -0.213524051977, -0.159862489647, 27.897569062860,
0.850893105913, -7.167280545513, 6.502654913608, 0.019020688297,
-0.452832699108, -8.392512895479, 0.032993026742, 0.099452385425,
4.585903488998, -0.087008504902, 0.195331013424, -4.461738874082,
-0.410332961015, 0.302227770306, 6.852403864252, 0.649592712208,
-0.468543024604, 5.650128346142, -0.619456389363, 1.329581340420,
1.047976610548, -0.169940826454, 0.360848206024, -1.578382279577,
0.224806207264, -0.471006970793};
int natoms;
double expected_tot_e;
std::vector<VALUETYPE> expected_tot_v;

deepmd::DeepPot dp;

void SetUp() override {
dp.init("../../tests/infer/deeppot_dpa.pth");

natoms = expected_e.size();
EXPECT_EQ(natoms * 3, expected_f.size());
EXPECT_EQ(natoms * 9, expected_v.size());
expected_tot_e = 0.;
expected_tot_v.resize(9);
std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.);
for (int ii = 0; ii < natoms; ++ii) {
expected_tot_e += expected_e[ii];
}
for (int ii = 0; ii < natoms; ++ii) {
for (int dd = 0; dd < 9; ++dd) {
expected_tot_v[dd] += expected_v[ii * 9 + dd];
}
}
};

void TearDown() override { remove("deeppot.pb"); };
};

TYPED_TEST_SUITE(TestInferDeepPotDpaPt, ValueTypes);

TYPED_TEST(TestInferDeepPotDpaPt, cpu_build_nlist) {
using VALUETYPE = TypeParam;
std::vector<VALUETYPE>& coord = this->coord;
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_v = this->expected_v;
int& natoms = this->natoms;
double& expected_tot_e = this->expected_tot_e;
std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
deepmd::DeepPot& dp = this->dp;
double ener;
std::vector<VALUETYPE> force, virial;
dp.compute(ener, force, virial, coord, atype, box);

EXPECT_EQ(force.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 < 3 * 3; ++ii) {
EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
}
}

TYPED_TEST(TestInferDeepPotDpaPt, cpu_build_nlist_atomic) {
using VALUETYPE = TypeParam;
std::vector<VALUETYPE>& coord = this->coord;
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_v = this->expected_v;
int& natoms = this->natoms;
double& expected_tot_e = this->expected_tot_e;
std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
deepmd::DeepPot& dp = this->dp;
double ener;
std::vector<VALUETYPE> force, virial, atom_ener, atom_vir;
dp.compute(ener, force, virial, atom_ener, atom_vir, coord, atype, box;

EXPECT_EQ(force.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 < 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(TestInferDeepPotDpaPt, cpu_lmp_nlist) {
using VALUETYPE = TypeParam;
std::vector<VALUETYPE>& coord = this->coord;
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_v = this->expected_v;
int& natoms = this->natoms;
double& expected_tot_e = this->expected_tot_e;
std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
deepmd::DeepPot& dp = this->dp;
float rc = dp.cutoff();
int nloc = coord.size() / 3;
std::vector<VALUETYPE> coord_cpy;
std::vector<int> atype_cpy, mapping;
std::vector<std::vector<int> > nlist_data;
_build_nlist<VALUETYPE>(nlist_data, coord_cpy, atype_cpy, mapping, coord,
atype, box, rc);
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

double ener;
std::vector<VALUETYPE> force_, virial;
dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc,
inlist, 0);
std::vector<VALUETYPE> force;
_fold_back<VALUETYPE>(force, force_, mapping, nloc, nall, 3);

EXPECT_EQ(force.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 < 3 * 3; ++ii) {
EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
}

ener = 0.;
std::fill(force_.begin(), force_.end(), 0.0);
std::fill(virial.begin(), virial.end(), 0.0);
dp.compute(ener, force_, virial, coord_cpy, atype_cpy, box, nall - nloc,
inlist, 1);
_fold_back<VALUETYPE>(force, force_, mapping, nloc, nall, 3);

EXPECT_EQ(force.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 < 3 * 3; ++ii) {
EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON);
}
}

TYPED_TEST(TestInferDeepPotDpaPt, cpu_lmp_nlist_atomic) {
using VALUETYPE = TypeParam;
std::vector<VALUETYPE>& coord = this->coord;
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_v = this->expected_v;
int& natoms = this->natoms;
double& expected_tot_e = this->expected_tot_e;
std::vector<VALUETYPE>& expected_tot_v = this->expected_tot_v;
deepmd::DeepPot& dp = this->dp;
float rc = dp.cutoff();
int nloc = coord.size() / 3;
std::vector<VALUETYPE> coord_cpy;
std::vector<int> atype_cpy, mapping;
std::vector<std::vector<int> > nlist_data;
_build_nlist<VALUETYPE>(nlist_data, coord_cpy, atype_cpy, mapping, coord,
atype, box, rc);
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

double ener;
std::vector<VALUETYPE> force_, atom_ener_, atom_vir_, virial;
std::vector<VALUETYPE> force, atom_ener, atom_vir;
dp.compute(ener, force_, virial, atom_ener_, atom_vir_, coord_cpy, atype_cpy,
box, nall - nloc, inlist, 0);
_fold_back<VALUETYPE>(force, force_, mapping, nloc, nall, 3);
_fold_back<VALUETYPE>(atom_ener, atom_ener_, mapping, nloc, nall, 1);
_fold_back<VALUETYPE>(atom_vir, atom_vir_, mapping, nloc, nall, 9);

EXPECT_EQ(force.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 < 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);
}

ener = 0.;
std::fill(force_.begin(), force_.end(), 0.0);
std::fill(virial.begin(), virial.end(), 0.0);
std::fill(atom_ener_.begin(), atom_ener_.end(), 0.0);
std::fill(atom_vir_.begin(), atom_vir_.end(), 0.0);
dp.compute(ener, force_, virial, atom_ener_, atom_vir_, coord_cpy, atype_cpy,
box, nall - nloc, inlist, 1);
_fold_back<VALUETYPE>(force, force_, mapping, nloc, nall, 3);
_fold_back<VALUETYPE>(atom_ener, atom_ener_, mapping, nloc, nall, 1);
_fold_back<VALUETYPE>(atom_vir, atom_vir_, mapping, nloc, nall, 9);

EXPECT_EQ(force.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 < 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);
}
}
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