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reformat the MD output energy, potential, T, P, etc. #7745

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reformat the MD output energy, potential, T, P, etc. #7745

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22 changes: 22 additions & 0 deletions source/source_io/module_json/init_info.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -44,6 +44,28 @@ void gen_init(UnitCell* ucell)
AbacusJson::add_json({"init", "nelectron"}, nelec_total, false);

// Json::AbacusJson::add_Json(nelec_total,false,"init", "nelectron");

// energy cutoff for wavefunctions (Ry)
AbacusJson::add_json({"init", "ecutwfc"}, PARAM.inp.ecutwfc, false);
AbacusJson::add_json({"init", "ecutwfc_unit"}, "Ry", false);

// smearing method and sigma (Ry)
AbacusJson::add_json({"init", "smearing_method"}, PARAM.inp.smearing_method, false);
AbacusJson::add_json({"init", "smearing_sigma"}, PARAM.inp.smearing_sigma, false);
AbacusJson::add_json({"init", "smearing_sigma_unit"}, "Ry", false);

// k-point mesh generation parameters
AbacusJson::add_json({"init", "kmesh_type"}, PARAM.inp.kmesh_type, false);
Json::jsonValue kspacing_array(JarrayType);
kspacing_array.JPushBack(PARAM.inp.kspacing[0]);
kspacing_array.JPushBack(PARAM.inp.kspacing[1]);
kspacing_array.JPushBack(PARAM.inp.kspacing[2]);
AbacusJson::add_json({"init", "kspacing"}, kspacing_array, false);
Json::jsonValue koffset_array(JarrayType);
koffset_array.JPushBack(PARAM.inp.koffset[0]);
koffset_array.JPushBack(PARAM.inp.koffset[1]);
koffset_array.JPushBack(PARAM.inp.koffset[2]);
AbacusJson::add_json({"init", "koffset"}, koffset_array, false);
}

void add_nkstot(int nkstot)
Expand Down
19 changes: 19 additions & 0 deletions source/source_io/module_json/test/para_json_test.cpp
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Expand Up @@ -257,6 +257,12 @@ TEST(AbacusJsonTest, InitInfo)
ucell.atoms = atomlist;
ucell.ntype = 3;
PARAM.input.nbands = 10;
PARAM.input.ecutwfc = 50.0;
PARAM.input.smearing_method = "gauss";
PARAM.input.smearing_sigma = 0.015;
PARAM.input.kspacing = {0.04, 0.04, 0.04};
PARAM.input.koffset = {0.0, 0.0, 0.0};
PARAM.input.kmesh_type = "gamma";

ucell.atoms[0].label = "Si";
ucell.atoms[0].ncpp.zv = 3;
Expand Down Expand Up @@ -295,6 +301,19 @@ TEST(AbacusJsonTest, InitInfo)
ASSERT_EQ(Json::AbacusJson::doc["init"]["natom_each_type"]["Si"].GetInt(), 1);
ASSERT_EQ(Json::AbacusJson::doc["init"]["natom_each_type"]["C"].GetInt(), 2);
ASSERT_EQ(Json::AbacusJson::doc["init"]["natom_each_type"]["O"].GetInt(), 3);

ASSERT_EQ(Json::AbacusJson::doc["init"]["ecutwfc"].GetDouble(), 50.0);
ASSERT_STREQ(Json::AbacusJson::doc["init"]["ecutwfc_unit"].GetString(), "Ry");
ASSERT_STREQ(Json::AbacusJson::doc["init"]["smearing_method"].GetString(), "gauss");
ASSERT_EQ(Json::AbacusJson::doc["init"]["smearing_sigma"].GetDouble(), 0.015);
ASSERT_STREQ(Json::AbacusJson::doc["init"]["smearing_sigma_unit"].GetString(), "Ry");
ASSERT_STREQ(Json::AbacusJson::doc["init"]["kmesh_type"].GetString(), "gamma");
ASSERT_EQ(Json::AbacusJson::doc["init"]["kspacing"][0].GetDouble(), 0.04);
ASSERT_EQ(Json::AbacusJson::doc["init"]["kspacing"][1].GetDouble(), 0.04);
ASSERT_EQ(Json::AbacusJson::doc["init"]["kspacing"][2].GetDouble(), 0.04);
ASSERT_EQ(Json::AbacusJson::doc["init"]["koffset"][0].GetDouble(), 0.0);
ASSERT_EQ(Json::AbacusJson::doc["init"]["koffset"][1].GetDouble(), 0.0);
ASSERT_EQ(Json::AbacusJson::doc["init"]["koffset"][2].GetDouble(), 0.0);
}

TEST(AbacusJsonTest, Init_stru_test)
Expand Down
44 changes: 24 additions & 20 deletions source/source_md/md_base.cpp
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Expand Up @@ -165,63 +165,67 @@ void MD_base::print_md(std::ofstream& ofs, const bool& cal_stress)
}

// screen output
std::cout << std::setprecision(8);
std::cout << " ------------------------------------------------------------------------------------------------"
std::cout << " -------------------------------------------------------------------------"
<< std::endl;
std::cout << " " << std::left << std::setw(20) << "Energy (Ry)" << std::left << std::setw(20) << "Potential (Ry)"
<< std::left << std::setw(20) << "Kinetic (Ry)" << std::left << std::setw(20) << "Temperature (K)";
std::cout << " " << std::left << std::setw(24) << "Energy (Ry)" << std::left << std::setw(24) << "Potential (Ry)"
<< std::left << std::setw(24) << "Kinetic (Ry)" << std::endl;
std::cout << std::setprecision(12);
std::cout << " " << std::left << std::setw(24) << 2 * (potential + kinetic) << std::left << std::setw(24)
<< 2 * potential << std::left << std::setw(24) << 2 * kinetic << std::endl;
std::cout << " " << std::left << std::setw(24) << "Temperature (K)";

if (cal_stress)
{
std::cout << std::left << std::setw(20) << "Pressure (kbar)";
std::cout << std::left << std::setw(24) << "Pressure (kbar)";
}

std::cout << std::endl;
std::cout << " " << std::left << std::setw(20) << 2 * (potential + kinetic) << std::left << std::setw(20)
<< 2 * potential << std::left << std::setw(20) << 2 * kinetic << std::left << std::setw(20)
<< t_current * ModuleBase::Hartree_to_K;
std::cout << std::setprecision(6);
std::cout << " " << std::left << std::setw(24) << t_current * ModuleBase::Hartree_to_K;

if (cal_stress)
{
std::cout << std::left << std::setw(20) << press * unit_transform;
std::cout << std::left << std::setw(24) << press * unit_transform;
}

std::cout << std::endl;
std::cout << " ------------------------------------------------------------------------------------------------"
std::cout << " -------------------------------------------------------------------------"
<< std::endl;

// running_log output
ofs.unsetf(std::ios::fixed);
ofs << std::setprecision(8);
ofs << std::setprecision(12);

if (cal_stress)
{
MD_func::print_stress(ofs, virial, stress);
ofs << std::endl;
}

ofs << " ------------------------------------------------------------------------------------------------"
ofs << " -------------------------------------------------------------------------"
<< std::endl;
ofs << " " << std::left << std::setw(20) << "Energy (Ry)" << std::left << std::setw(20) << "Potential (Ry)"
<< std::left << std::setw(20) << "Kinetic (Ry)" << std::left << std::setw(20) << "Temperature (K)";
ofs << " " << std::left << std::setw(24) << "Energy (Ry)" << std::left << std::setw(24) << "Potential (Ry)"
<< std::left << std::setw(24) << "Kinetic (Ry)" << std::endl;
ofs << " " << std::left << std::setw(24) << 2 * (potential + kinetic) << std::left << std::setw(24) << 2 * potential
<< std::left << std::setw(24) << 2 * kinetic << std::endl;
ofs << " " << std::left << std::setw(24) << "Temperature (K)";

if (cal_stress)
{
ofs << std::left << std::setw(20) << "Pressure (kbar)";
ofs << std::left << std::setw(24) << "Pressure (kbar)";
}

ofs << std::endl;
ofs << " " << std::left << std::setw(20) << 2 * (potential + kinetic) << std::left << std::setw(20) << 2 * potential
<< std::left << std::setw(20) << 2 * kinetic << std::left << std::setw(20)
<< t_current * ModuleBase::Hartree_to_K;
ofs << std::setprecision(6);
ofs << " " << std::left << std::setw(24) << t_current * ModuleBase::Hartree_to_K;

if (cal_stress)
{
ofs << std::left << std::setw(20) << press * unit_transform;
ofs << std::left << std::setw(24) << press * unit_transform;
}

ofs << std::endl;
ofs << " ------------------------------------------------------------------------------------------------"
ofs << " -------------------------------------------------------------------------"
<< std::endl;
ofs << std::endl;
return;
Expand Down
22 changes: 14 additions & 8 deletions source/source_md/test/fire_test.cpp
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Expand Up @@ -185,32 +185,38 @@ TEST_F(FIREtest, PrintMD)
std::string output_str;

getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992"));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919"));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391"));
getline(ifs, output_str);
getline(ifs, output_str);
EXPECT_THAT(output_str,
testing::HasSubstr(
" ------------------------------------------------------------------------------------------------"));
" ----------------------------------------"));
getline(ifs, output_str);
EXPECT_THAT(output_str,
testing::HasSubstr(
" Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) "));
" Energy (Ry) Potential (Ry) Kinetic (Ry) "));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr("-0.015365236"));
EXPECT_THAT(output_str, testing::HasSubstr("-0.023915637"));
EXPECT_THAT(output_str, testing::HasSubstr("0.0085504016"));
getline(ifs, output_str);
EXPECT_THAT(output_str,
testing::HasSubstr(
" -0.015365236 -0.023915637 0.0085504016 300 1.0846391 "));
" Temperature (K) Pressure (kbar) "));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr("1.08464"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" ------------------------------------------------------------------------------------------------"));
" ----------------------------------------"));
getline(ifs, output_str);
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" LARGEST FORCE (eV/A) : 0.049479926"));
EXPECT_THAT(output_str, testing::HasSubstr(" LARGEST FORCE (eV/A) : 0.0494799"));

ifs.close();
//remove("running_fire.log");
Expand Down
20 changes: 13 additions & 7 deletions source/source_md/test/langevin_test.cpp
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Expand Up @@ -170,32 +170,38 @@ TEST_F(Langevin_test, print_md)
std::ifstream ifs("running_langevin.log");
std::string output_str;
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992"));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919"));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391"));
getline(ifs, output_str);
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" ------------------------------------------------------------------------------------------------"));
" ----------------------------------------"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) "));
" Energy (Ry) Potential (Ry) Kinetic (Ry) "));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr("-0.015365236"));
EXPECT_THAT(output_str, testing::HasSubstr("-0.023915637"));
EXPECT_THAT(output_str, testing::HasSubstr("0.0085504016"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" -0.015365236 -0.023915637 0.0085504016 300 1.0846391 "));
" Temperature (K) Pressure (kbar) "));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr("1.08464"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" ------------------------------------------------------------------------------------------------"));
" ----------------------------------------"));
ifs.close();
remove("running_langevin.log");
}
20 changes: 13 additions & 7 deletions source/source_md/test/msst_test.cpp
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Expand Up @@ -226,32 +226,38 @@ TEST_F(MSST_test, print_md)
std::ifstream ifs("running_msst.log");
std::string output_str;
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992"));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.8301538 kbar")); // result different from other MD methods
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.8301538")); // result different from other MD methods
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0762537 kbar")); // result different from other MD methods
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0762537")); // result different from other MD methods
getline(ifs, output_str);
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" ------------------------------------------------------------------------------------------------"));
" ----------------------------------------"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) "));
" Energy (Ry) Potential (Ry) Kinetic (Ry) "));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr("-0.01545074"));
EXPECT_THAT(output_str, testing::HasSubstr("-0.023915637"));
EXPECT_THAT(output_str, testing::HasSubstr("0.0084648976"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" -0.01545074 -0.023915637 0.0084648976 297 1.0762537 "));
" Temperature (K) Pressure (kbar) "));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr("1.07625"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" ------------------------------------------------------------------------------------------------"));
" ----------------------------------------"));
ifs.close();
// remove("running_msst.log");
}
20 changes: 13 additions & 7 deletions source/source_md/test/nhchain_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -216,32 +216,38 @@ TEST_F(NHC_test, print_md)
std::ifstream ifs("running_nhchain.log");
std::string output_str;
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992"));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919"));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391"));
getline(ifs, output_str);
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" ------------------------------------------------------------------------------------------------"));
" ----------------------------------------"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) "));
" Energy (Ry) Potential (Ry) Kinetic (Ry) "));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr("-0.015365236"));
EXPECT_THAT(output_str, testing::HasSubstr("-0.023915637"));
EXPECT_THAT(output_str, testing::HasSubstr("0.0085504016"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" -0.015365236 -0.023915637 0.0085504016 300 1.0846391 "));
" Temperature (K) Pressure (kbar) "));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr("1.08464"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" ------------------------------------------------------------------------------------------------"));
" ----------------------------------------"));
ifs.close();
//remove("running_nhchain.log");
}
20 changes: 13 additions & 7 deletions source/source_md/test/verlet_test.cpp
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Expand Up @@ -333,32 +333,38 @@ TEST_F(Verlet_test, print_md)
std::ifstream ifs("running_verlet.log");
std::string output_str;
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992"));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919"));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391 kbar"));
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391"));
getline(ifs, output_str);
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" ------------------------------------------------------------------------------------------------"));
" ----------------------------------------"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) Pressure (kbar) "));
" Energy (Ry) Potential (Ry) Kinetic (Ry) "));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr("-0.015365236"));
EXPECT_THAT(output_str, testing::HasSubstr("-0.023915637"));
EXPECT_THAT(output_str, testing::HasSubstr("0.0085504016"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" -0.015365236 -0.023915637 0.0085504016 300 1.0846391 "));
" Temperature (K) Pressure (kbar) "));
getline(ifs, output_str);
EXPECT_THAT(output_str, testing::HasSubstr("1.08464"));
getline(ifs, output_str);
EXPECT_THAT(
output_str,
testing::HasSubstr(
" ------------------------------------------------------------------------------------------------"));
" ----------------------------------------"));
ifs.close();
// remove("running_verlet.log");
}
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