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Fix: bug in mulliken output (#4463)
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* Fix: bug in mulliken output

* [pre-commit.ci lite] apply automatic fixes

* add test in unitcell_test_para.cpp

* [pre-commit.ci lite] apply automatic fixes

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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@hongriTianqi @pre-commit-ci-lite
hongriTianqi and pre-commit-ci-lite[bot] committed Jun 24, 2024
1 parent e65fea4 commit e733396
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267 changes: 138 additions & 129 deletions source/module_cell/test/unitcell_test_para.cpp
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Original file line number Diff line number Diff line change
@@ -1,29 +1,34 @@
#include "gtest/gtest.h"
#include "gmock/gmock.h"
#include "memory"
#include "module_base/mathzone.h"
#include "module_base/global_variable.h"
#include "module_base/mathzone.h"
#include "module_cell/unitcell.h"
#include <vector>

#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <valarray>
#include <vector>
#ifdef __MPI
#include "mpi.h"
#endif
#include "prepare_unitcell.h"

#ifdef __LCAO
InfoNonlocal::InfoNonlocal(){}
InfoNonlocal::~InfoNonlocal(){}
InfoNonlocal::InfoNonlocal()
{
}
InfoNonlocal::~InfoNonlocal()
{
}
#endif
Magnetism::Magnetism()
{
this->tot_magnetization = 0.0;
this->abs_magnetization = 0.0;
this->start_magnetization = nullptr;
this->tot_magnetization = 0.0;
this->abs_magnetization = 0.0;
this->start_magnetization = nullptr;
}
Magnetism::~Magnetism()
{
delete[] this->start_magnetization;
delete[] this->start_magnetization;
}

/************************************************
Expand All @@ -44,150 +49,154 @@ Magnetism::~Magnetism()
* - read_pseudo()
*/

//mock function
// mock function
#ifdef __LCAO
void LCAO_Orbitals::bcast_files(
const int &ntype_in,
const int &my_rank)
void LCAO_Orbitals::bcast_files(const int& ntype_in, const int& my_rank)
{
return;
return;
}
#endif

class UcellTest : public ::testing::Test
{
protected:
UcellTestPrepare utp = UcellTestLib["C1H2-Read"];
std::unique_ptr<UnitCell> ucell;
std::ofstream ofs;
std::string pp_dir;
std::string output;
void SetUp()
{
ofs.open("running.log");
GlobalV::relax_new = utp.relax_new;
GlobalV::global_out_dir = "./";
ucell = utp.SetUcellInfo();
GlobalV::LSPINORB = false;
pp_dir = "./support/";
GlobalV::PSEUDORCUT = 15.0;
GlobalV::DFT_FUNCTIONAL = "default";
GlobalV::test_unitcell = 1;
GlobalV::test_pseudo_cell = 1;
GlobalV::NSPIN = 1;
GlobalV::BASIS_TYPE = "pw";
}
void TearDown()
{
ofs.close();
}
protected:
UcellTestPrepare utp = UcellTestLib["C1H2-Read"];
std::unique_ptr<UnitCell> ucell;
std::ofstream ofs;
std::string pp_dir;
std::string output;
void SetUp()
{
ofs.open("running.log");
GlobalV::relax_new = utp.relax_new;
GlobalV::global_out_dir = "./";
ucell = utp.SetUcellInfo();
GlobalV::LSPINORB = false;
pp_dir = "./support/";
GlobalV::PSEUDORCUT = 15.0;
GlobalV::DFT_FUNCTIONAL = "default";
GlobalV::test_unitcell = 1;
GlobalV::test_pseudo_cell = 1;
GlobalV::NSPIN = 1;
GlobalV::BASIS_TYPE = "pw";
}
void TearDown()
{
ofs.close();
}
};

#ifdef __MPI
TEST_F(UcellTest,BcastUnitcell2)
TEST_F(UcellTest, BcastUnitcell2)
{
ucell->read_cell_pseudopots(pp_dir,ofs);
ucell->bcast_unitcell2();
if(GlobalV::MY_RANK!=0)
{
EXPECT_EQ(ucell->atoms[0].ncpp.nbeta,4);
EXPECT_EQ(ucell->atoms[0].ncpp.nchi,2);
EXPECT_EQ(ucell->atoms[1].ncpp.nbeta,3);
EXPECT_EQ(ucell->atoms[1].ncpp.nchi,1);
}
ucell->read_cell_pseudopots(pp_dir, ofs);
ucell->bcast_unitcell2();
if (GlobalV::MY_RANK != 0)
{
EXPECT_EQ(ucell->atoms[0].ncpp.nbeta, 4);
EXPECT_EQ(ucell->atoms[0].ncpp.nchi, 2);
EXPECT_EQ(ucell->atoms[1].ncpp.nbeta, 3);
EXPECT_EQ(ucell->atoms[1].ncpp.nchi, 1);
}
}

TEST_F(UcellTest,BcastUnitcell)
TEST_F(UcellTest, BcastUnitcell)
{
GlobalV::NSPIN=4;
ucell->bcast_unitcell();
if(GlobalV::MY_RANK!=0)
{
EXPECT_EQ(ucell->Coordinate,"Direct");
EXPECT_DOUBLE_EQ(ucell->a1.x,10.0);
EXPECT_EQ(ucell->atoms[0].na,1);
EXPECT_EQ(ucell->atoms[1].na,2);
}
GlobalV::NSPIN = 4;
ucell->bcast_unitcell();
if (GlobalV::MY_RANK != 0)
{
EXPECT_EQ(ucell->Coordinate, "Direct");
EXPECT_DOUBLE_EQ(ucell->a1.x, 10.0);
EXPECT_EQ(ucell->atoms[0].na, 1);
EXPECT_EQ(ucell->atoms[1].na, 2);
/// this is to ensure all processes have the atom label info
auto atom_labels = ucell->get_atomLabels();
std::string atom_type1_expected = "C";
std::string atom_type2_expected = "H";
EXPECT_EQ(atom_labels[0], atom_type1_expected);
EXPECT_EQ(atom_labels[1], atom_type2_expected);
}
}

TEST_F(UcellTest,UpdatePosTaud)
TEST_F(UcellTest, UpdatePosTaud)
{
double* pos_in = new double[ucell->nat*3];
ModuleBase::Vector3<double>* tmp = new ModuleBase::Vector3<double>[ucell->nat];
ucell->set_iat2itia();
for(int iat=0; iat<ucell->nat; ++iat)
{
pos_in[iat*3] = 0.01;
pos_in[iat*3+1] = 0.01;
pos_in[iat*3+2] = 0.01;
int it, ia;
ucell->iat2iait(iat,&ia,&it);
tmp[iat] = ucell->atoms[it].taud[ia];
}
ucell->update_pos_taud(pos_in);
for(int iat=0; iat<ucell->nat; ++iat)
{
int it, ia;
ucell->iat2iait(iat,&ia,&it);
EXPECT_DOUBLE_EQ(ucell->atoms[it].taud[ia].x,tmp[iat].x+0.01);
EXPECT_DOUBLE_EQ(ucell->atoms[it].taud[ia].y,tmp[iat].y+0.01);
EXPECT_DOUBLE_EQ(ucell->atoms[it].taud[ia].z,tmp[iat].z+0.01);
}
delete[] pos_in;
double* pos_in = new double[ucell->nat * 3];
ModuleBase::Vector3<double>* tmp = new ModuleBase::Vector3<double>[ucell->nat];
ucell->set_iat2itia();
for (int iat = 0; iat < ucell->nat; ++iat)
{
pos_in[iat * 3] = 0.01;
pos_in[iat * 3 + 1] = 0.01;
pos_in[iat * 3 + 2] = 0.01;
int it, ia;
ucell->iat2iait(iat, &ia, &it);
tmp[iat] = ucell->atoms[it].taud[ia];
}
ucell->update_pos_taud(pos_in);
for (int iat = 0; iat < ucell->nat; ++iat)
{
int it, ia;
ucell->iat2iait(iat, &ia, &it);
EXPECT_DOUBLE_EQ(ucell->atoms[it].taud[ia].x, tmp[iat].x + 0.01);
EXPECT_DOUBLE_EQ(ucell->atoms[it].taud[ia].y, tmp[iat].y + 0.01);
EXPECT_DOUBLE_EQ(ucell->atoms[it].taud[ia].z, tmp[iat].z + 0.01);
}
delete[] pos_in;
}

TEST_F(UcellTest,ReadPseudo)
TEST_F(UcellTest, ReadPseudo)
{
GlobalV::global_pseudo_dir = pp_dir;
GlobalV::out_element_info = 1;
GlobalV::MIN_DIST_COEF = 0.2;
ucell->read_pseudo(ofs);
//check_structure will print some warning info
//output nonlocal file
if(GlobalV::MY_RANK==0)
{
std::ifstream ifs;
ifs.open("./C/C.NONLOCAL");
EXPECT_TRUE(ifs.good());
ifs.close();
ifs.open("./H/H.NONLOCAL");
EXPECT_TRUE(ifs.good());
ifs.close();
std::string command1 = "test -d C && rm -rf C";
std::string command2 = "test -d H && rm -rf H";
auto error1 = std::system( command1.c_str() );
EXPECT_EQ(error1,0);
auto error2 = std::system( command2.c_str() );
EXPECT_EQ(error2,0);
}
//read_cell_pseudopots
//bcast_unitcell2
EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
EXPECT_EQ(ucell->atoms[0].ncpp.nbeta,4);
EXPECT_EQ(ucell->atoms[0].ncpp.nchi,2);
EXPECT_EQ(ucell->atoms[1].ncpp.nbeta,3);
EXPECT_EQ(ucell->atoms[1].ncpp.nchi,1);
//cal_meshx
EXPECT_EQ(ucell->meshx,1247);
//cal_natomwfc
EXPECT_EQ(ucell->natomwfc,(1+3)*1+1*2);
//cal_nwfc
EXPECT_EQ(ucell->lmax,2);
EXPECT_EQ(ucell->lmax_ppwf,1);
GlobalV::global_pseudo_dir = pp_dir;
GlobalV::out_element_info = true;
GlobalV::MIN_DIST_COEF = 0.2;
ucell->read_pseudo(ofs);
// check_structure will print some warning info
// output nonlocal file
if (GlobalV::MY_RANK == 0)
{
std::ifstream ifs;
ifs.open("./C/C.NONLOCAL");
EXPECT_TRUE(ifs.good());
ifs.close();
ifs.open("./H/H.NONLOCAL");
EXPECT_TRUE(ifs.good());
ifs.close();
std::string command1 = "test -d C && rm -rf C";
std::string command2 = "test -d H && rm -rf H";
auto error1 = std::system(command1.c_str());
EXPECT_EQ(error1, 0);
auto error2 = std::system(command2.c_str());
EXPECT_EQ(error2, 0);
}
// read_cell_pseudopots
// bcast_unitcell2
EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
EXPECT_EQ(ucell->atoms[0].ncpp.nbeta, 4);
EXPECT_EQ(ucell->atoms[0].ncpp.nchi, 2);
EXPECT_EQ(ucell->atoms[1].ncpp.nbeta, 3);
EXPECT_EQ(ucell->atoms[1].ncpp.nchi, 1);
// cal_meshx
EXPECT_EQ(ucell->meshx, 1247);
// cal_natomwfc
EXPECT_EQ(ucell->natomwfc, (1 + 3) * 1 + 1 * 2);
// cal_nwfc
EXPECT_EQ(ucell->lmax, 2);
EXPECT_EQ(ucell->lmax_ppwf, 1);
}

#include "mpi.h"
int main(int argc, char **argv)
int main(int argc, char** argv)
{
MPI_Init(&argc, &argv);
testing::InitGoogleTest(&argc, argv);
MPI_Init(&argc, &argv);
testing::InitGoogleTest(&argc, argv);

MPI_Comm_size(MPI_COMM_WORLD,&GlobalV::NPROC);
MPI_Comm_rank(MPI_COMM_WORLD,&GlobalV::MY_RANK);
MPI_Comm_size(MPI_COMM_WORLD, &GlobalV::NPROC);
MPI_Comm_rank(MPI_COMM_WORLD, &GlobalV::MY_RANK);

int result = RUN_ALL_TESTS();
MPI_Finalize();
return result;
int result = RUN_ALL_TESTS();
MPI_Finalize();
return result;
}
#endif
16 changes: 8 additions & 8 deletions source/module_cell/unitcell.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -89,7 +89,7 @@ UnitCell::~UnitCell()

#include "module_base/parallel_common.h"
#ifdef __MPI
void UnitCell::bcast_unitcell(void)
void UnitCell::bcast_unitcell()
{
if (GlobalV::test_unitcell)
ModuleBase::TITLE("UnitCell", "bcast_unitcell");
Expand Down Expand Up @@ -162,7 +162,7 @@ void UnitCell::bcast_unitcell(void)
return;
}

void UnitCell::bcast_unitcell2(void)
void UnitCell::bcast_unitcell2()
{
for (int i = 0; i < ntype; i++)
{
Expand Down Expand Up @@ -282,7 +282,7 @@ void UnitCell::print_cell_xyz(const std::string& fn) const
}
*/

void UnitCell::set_iat2itia(void)
void UnitCell::set_iat2itia()
{
assert(nat > 0);
delete[] iat2it;
Expand Down Expand Up @@ -348,7 +348,7 @@ std::vector<std::string> UnitCell::get_atomLabels() const
std::vector<std::string> atomLabels(this->ntype);
for (int it = 0; it < this->ntype; it++)
{
atomLabels[it] = this->atom_label[it];
atomLabels[it] = this->atoms[it].label;
}
return atomLabels;
}
Expand Down Expand Up @@ -1287,10 +1287,10 @@ bool UnitCell::if_atoms_can_move() const
for (int ia = 0; ia < atom->na; ia++)
{
if (atom->mbl[ia].x || atom->mbl[ia].y || atom->mbl[ia].z)
return 1;
return true;
}
}
return 0;
return false;
}

// check if lattice vector can be changed
Expand All @@ -1299,9 +1299,9 @@ bool UnitCell::if_cell_can_change() const
// need to be fixed next
if (this->lc[0] || this->lc[1] || this->lc[2])
{
return 1;
return true;
}
return 0;
return false;
}

void UnitCell::setup(const std::string& latname_in,
Expand Down

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