UT for rw_cube (#5384)

Author: maki49

source/module_io/test_serial/rho_io_test.cpp

@@ -99,6 +99,25 @@ TEST_F(RhoIOTest, Read)
     EXPECT_DOUBLE_EQ(rho[0][46655], 1.33581335706e-02);
 }
 
+TEST_F(RhoIOTest, Write)
+{
+    int nx = 36;
+    int ny = 36;
+    int nz = 36;
+    UcellTestPrepare utp = UcellTestLib["Si"];
+    ucell = utp.SetUcellInfo();
+    ucell->lat0 = 10.2;
+    ucell->latvec = { -0.5,0,0.5,0,0.5,0.5,-0.5,0.5,0 };
+    ucell->atoms[0].tau[0] = ModuleBase::Vector3<double>(0.0, 0.0, 0.0);
+    ucell->atoms[0].tau[1] = ModuleBase::Vector3<double>(-0.75, 0.75, 0.75);
+    ucell->atoms[0].ncpp.zv = 4;
+    ucell->atoms[1].ncpp.zv = 4;
+    Parallel_Grid pgrid(nx, ny, nz, nz, nrxx, nz, 1);
+    ModuleIO::read_vdata_palgrid(pgrid, my_rank, ofs_running, "support/SPIN1_CHG.cube", rho[0], ucell->nat);
+    ModuleIO::write_vdata_palgrid(pgrid, rho[0], 0, nspin, 0, "test_write_vdata_palgrid.cube", 0.461002, ucell, 11, 1);
+    EXPECT_EQ(system("diff -q test_write_vdata_palgrid.cube support/SPIN1_CHG.cube"), 0);
+}
+
 TEST_F(RhoIOTest, TrilinearInterpolate)
 {
     int nx = 36;
@@ -147,4 +166,57 @@ TEST_F(RhoIOTest, TrilinearInterpolate)
     EXPECT_DOUBLE_EQ(data[0], 0.0010824725010374092);
     EXPECT_DOUBLE_EQ(data[10], 0.058649850374240906);
     EXPECT_DOUBLE_EQ(data[100], 0.018931708073604996);
+}
+
+struct CubeIOTest : public ::testing::Test
+{
+    std::vector<std::string> comment;
+    int natom = 0;
+    std::vector<double> origin;
+    std::vector<int> nvoxel;
+    int nx_read = 0;
+    int ny_read = 0;
+    int nz_read = 0;
+    std::vector<double> dx;
+    std::vector<double> dy;
+    std::vector<double> dz;
+    std::vector<std::vector<double>> axis_vecs;
+    std::vector<int> atom_type;
+    std::vector<double> atom_charge;
+    std::vector<std::vector<double>> atom_pos;
+    std::vector<double> data_read;
+    const std::string fn = "./support/SPIN1_CHG.cube";
+};
+
+
+TEST_F(CubeIOTest, ReadCube)
+{
+    ModuleIO::read_cube(fn, comment, natom, origin, nx_read, ny_read, nz_read, dx, dy, dz, atom_type, atom_charge, atom_pos, data_read);
+    EXPECT_EQ(comment[0], "STEP: 0  Cubefile created from ABACUS. Inner loop is z, followed by y and x");
+    EXPECT_EQ(comment[1], "1 (nspin) 0.461002 (fermi energy, in Ry)");
+    EXPECT_EQ(natom, 2);
+    for (auto& o : origin) { EXPECT_EQ(o, 0.0); }
+    EXPECT_EQ(nx_read, 36);
+    EXPECT_EQ(ny_read, 36);
+    EXPECT_EQ(nz_read, 36);
+    EXPECT_DOUBLE_EQ(dx[0], -0.141667);
+    EXPECT_DOUBLE_EQ(dy[2], 0.141667);
+    EXPECT_DOUBLE_EQ(dz[1], 0.141667);
+    EXPECT_EQ(atom_type.size(), natom);
+    EXPECT_EQ(atom_charge.size(), natom);
+    EXPECT_EQ(atom_pos.size(), natom);
+    for (auto& t : atom_type) { EXPECT_EQ(t, 14); }
+    for (auto& c : atom_charge) { EXPECT_DOUBLE_EQ(c, 4.0); }
+    EXPECT_DOUBLE_EQ(atom_pos[1][1], 7.65);
+    const int nxyz = nx_read * ny_read * nz_read;
+    EXPECT_EQ(data_read.size(), nxyz);
+    EXPECT_EQ(data_read[1], 2.64004483879e-03);
+    EXPECT_EQ(data_read[nxyz - 1], 1.33581335706e-02);
+}
+
+TEST_F(CubeIOTest, WriteCube)
+{
+    ModuleIO::read_cube(fn, comment, natom, origin, nx_read, ny_read, nz_read, dx, dy, dz, atom_type, atom_charge, atom_pos, data_read);
+    ModuleIO::write_cube("test_write.cube", comment, natom, origin, nx_read, ny_read, nz_read, dx, dy, dz, atom_type, atom_charge, atom_pos, data_read, 11);
+    EXPECT_EQ(system("diff -q test_write.cube ./support/SPIN1_CHG.cube"), 0);
 }

source/module_io/test_serial/support/SPIN1_CHG.cube

@@ -1,11 +1,11 @@
 STEP: 0  Cubefile created from ABACUS. Inner loop is z, followed by y and x
 1 (nspin) 0.461002 (fermi energy, in Ry)
 2 0.0 0.0 0.0 
-36 -0.141667 0 0.141667
-36 0 0.141667 0.141667
-36 -0.141667 0.141667 0
- 14 4 0 0 0
- 14 4 -7.65 7.65 7.65
+36 -0.141667 0.000000 0.141667
+36 0.000000 0.141667 0.141667
+36 -0.141667 0.141667 0.000000
+ 14 4.000000 0.000000 0.000000 0.000000
+ 14 4.000000 -7.650000 7.650000 7.650000
  1.27020863940e-03 2.64004483879e-03 7.45857574908e-03 1.69819929531e-02 3.09103717113e-02 4.60013609401e-02
  5.75824043038e-02 6.28259810566e-02 6.21334821617e-02 5.77319585491e-02 5.18034033720e-02 4.57409612273e-02
  4.02453701311e-02 3.55932306397e-02 3.18414068716e-02 2.89647599965e-02 2.69304328597e-02 2.57176061925e-02