fix bug in ucell test

A-006 · A-006 · commit 23b20566eda5 · 2025-01-07T09:47:57.000+08:00
diff --git a/source/module_cell/test/unitcell_test.cpp b/source/module_cell/test/unitcell_test.cpp
@@ -1094,8 +1094,23 @@ TEST_F(UcellDeathTest, ReadOrbFileWarning)
     ofs_running.close();
     remove("tmp_readorbfile");
 }
+class UcellTestReadStru : public ::testing::Test
+{
+  protected:
+    std::unique_ptr<UnitCell> ucell{new UnitCell};
+    std::string output;
+  	void SetUp() override
+    {
+    	ucell->ntype = 2;
+        ucell->orbital_fn.resize(ucell->ntype);
+    }
+    void TearDown() override
+    {
+        ucell->orbital_fn.shrink_to_fit();
+    }
+};
 
-TEST_F(UcellTest, ReadAtomSpecies)
+TEST_F(UcellTestReadStru, ReadAtomSpecies)
 {
     std::string fn = "./support/STRU_MgO";
     std::ifstream ifa(fn.c_str());
@@ -1191,7 +1206,7 @@ TEST_F(UcellDeathTest, ReadAtomSpeciesWarning4)
     remove("read_atom_species.tmp");
 }
 
-TEST_F(UcellTest, ReadAtomSpeciesLatName)
+TEST_F(UcellTestReadStru, ReadAtomSpeciesLatName)
 {
     ucell->ntype = 2;
     ucell->atoms = new Atom[ucell->ntype];
@@ -1249,7 +1264,7 @@ TEST_F(UcellDeathTest, ReadAtomSpeciesWarning5)
     remove("read_atom_species.tmp");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsS1)
+TEST_F(UcellTestReadStru, ReadAtomPositionsS1)
 {
     std::string fn = "./support/STRU_MgO";
     std::ifstream ifa(fn.c_str());
@@ -1280,7 +1295,7 @@ TEST_F(UcellTest, ReadAtomPositionsS1)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsS2)
+TEST_F(UcellTestReadStru, ReadAtomPositionsS2)
 {
     std::string fn = "./support/STRU_MgO";
     std::ifstream ifa(fn.c_str());
@@ -1311,7 +1326,7 @@ TEST_F(UcellTest, ReadAtomPositionsS2)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsS4Noncolin)
+TEST_F(UcellTestReadStru, ReadAtomPositionsS4Noncolin)
 {
     std::string fn = "./support/STRU_MgO";
     std::ifstream ifa(fn.c_str());
@@ -1343,7 +1358,7 @@ TEST_F(UcellTest, ReadAtomPositionsS4Noncolin)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsS4Colin)
+TEST_F(UcellTestReadStru, ReadAtomPositionsS4Colin)
 {
     std::string fn = "./support/STRU_MgO";
     std::ifstream ifa(fn.c_str());
@@ -1375,7 +1390,7 @@ TEST_F(UcellTest, ReadAtomPositionsS4Colin)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsC)
+TEST_F(UcellTestReadStru, ReadAtomPositionsC)
 {
     std::string fn = "./support/STRU_MgO_c";
     std::ifstream ifa(fn.c_str());
@@ -1406,7 +1421,7 @@ TEST_F(UcellTest, ReadAtomPositionsC)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsCA)
+TEST_F(UcellTestReadStru, ReadAtomPositionsCA)
 {
     std::string fn = "./support/STRU_MgO_ca";
     std::ifstream ifa(fn.c_str());
@@ -1437,7 +1452,7 @@ TEST_F(UcellTest, ReadAtomPositionsCA)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsCACXY)
+TEST_F(UcellTestReadStru, ReadAtomPositionsCACXY)
 {
     std::string fn = "./support/STRU_MgO_cacxy";
     std::ifstream ifa(fn.c_str());
@@ -1468,7 +1483,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACXY)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsCACXZ)
+TEST_F(UcellTestReadStru, ReadAtomPositionsCACXZ)
 {
     std::string fn = "./support/STRU_MgO_cacxz";
     std::ifstream ifa(fn.c_str());
@@ -1499,7 +1514,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACXZ)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsCACYZ)
+TEST_F(UcellTestReadStru, ReadAtomPositionsCACYZ)
 {
     std::string fn = "./support/STRU_MgO_cacyz";
     std::ifstream ifa(fn.c_str());
@@ -1530,7 +1545,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACYZ)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsCACXYZ)
+TEST_F(UcellTestReadStru, ReadAtomPositionsCACXYZ)
 {
     std::string fn = "./support/STRU_MgO_cacxyz";
     std::ifstream ifa(fn.c_str());
@@ -1561,7 +1576,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACXYZ)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsCAU)
+TEST_F(UcellTestReadStru, ReadAtomPositionsCAU)
 {
     std::string fn = "./support/STRU_MgO_cau";
     std::ifstream ifa(fn.c_str());
@@ -1593,7 +1608,7 @@ TEST_F(UcellTest, ReadAtomPositionsCAU)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsAutosetMag)
+TEST_F(UcellTestReadStru, ReadAtomPositionsAutosetMag)
 {
     std::string fn = "./support/STRU_MgO";
     std::ifstream ifa(fn.c_str());
@@ -1647,7 +1662,7 @@ TEST_F(UcellTest, ReadAtomPositionsAutosetMag)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsWarning1)
+TEST_F(UcellTestReadStru, ReadAtomPositionsWarning1)
 {
     std::string fn = "./support/STRU_MgO_WarningC1";
     std::ifstream ifa(fn.c_str());
@@ -1690,7 +1705,7 @@ TEST_F(UcellTest, ReadAtomPositionsWarning1)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsWarning2)
+TEST_F(UcellTestReadStru, ReadAtomPositionsWarning2)
 {
     std::string fn = "./support/STRU_MgO_WarningC2";
     std::ifstream ifa(fn.c_str());
@@ -1727,7 +1742,7 @@ TEST_F(UcellTest, ReadAtomPositionsWarning2)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsWarning3)
+TEST_F(UcellTestReadStru, ReadAtomPositionsWarning3)
 {
     std::string fn = "./support/STRU_MgO_WarningC3";
     std::ifstream ifa(fn.c_str());
@@ -1773,6 +1788,7 @@ TEST_F(UcellDeathTest, ReadAtomPositionsWarning4)
     // mandatory preliminaries
     ucell->ntype = 2;
     ucell->atoms = new Atom[ucell->ntype];
+    ucell->orbital_fn.resize(ucell->ntype);
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
@@ -1795,7 +1811,7 @@ TEST_F(UcellDeathTest, ReadAtomPositionsWarning4)
     remove("read_atom_positions.warn");
 }
 
-TEST_F(UcellTest, ReadAtomPositionsWarning5)
+TEST_F(UcellTestReadStru, ReadAtomPositionsWarning5)
 {
     std::string fn = "./support/STRU_MgO";
     std::ifstream ifa(fn.c_str());

Original file line number	Diff line number	Diff line change
`@@ -1094,8 +1094,23 @@ TEST_F(UcellDeathTest, ReadOrbFileWarning)`
`1094`	`1094`	`ofs_running.close();`
`1095`	`1095`	`remove("tmp_readorbfile");`
`1096`	`1096`	`}`
	`1097`	`+class UcellTestReadStru : public ::testing::Test`
	`1098`	`+{`
	`1099`	`+ protected:`
	`1100`	`+ std::unique_ptr<UnitCell> ucell{new UnitCell};`
	`1101`	`+ std::string output;`
	`1102`	`+ void SetUp() override`
	`1103`	`+ {`
	`1104`	`+ ucell->ntype = 2;`
	`1105`	`+ ucell->orbital_fn.resize(ucell->ntype);`
	`1106`	`+ }`
	`1107`	`+ void TearDown() override`
	`1108`	`+ {`
	`1109`	`+ ucell->orbital_fn.shrink_to_fit();`
	`1110`	`+ }`
	`1111`	`+};`
`1097`	`1112`
`1098`		`-TEST_F(UcellTest, ReadAtomSpecies)`
	`1113`	`+TEST_F(UcellTestReadStru, ReadAtomSpecies)`
`1099`	`1114`	`{`
`1100`	`1115`	`std::string fn = "./support/STRU_MgO";`
`1101`	`1116`	`std::ifstream ifa(fn.c_str());`
`@@ -1191,7 +1206,7 @@ TEST_F(UcellDeathTest, ReadAtomSpeciesWarning4)`
`1191`	`1206`	`remove("read_atom_species.tmp");`
`1192`	`1207`	`}`
`1193`	`1208`
`1194`		`-TEST_F(UcellTest, ReadAtomSpeciesLatName)`
	`1209`	`+TEST_F(UcellTestReadStru, ReadAtomSpeciesLatName)`
`1195`	`1210`	`{`
`1196`	`1211`	`ucell->ntype = 2;`
`1197`	`1212`	`ucell->atoms = new Atom[ucell->ntype];`
`@@ -1249,7 +1264,7 @@ TEST_F(UcellDeathTest, ReadAtomSpeciesWarning5)`
`1249`	`1264`	`remove("read_atom_species.tmp");`
`1250`	`1265`	`}`
`1251`	`1266`
`1252`		`-TEST_F(UcellTest, ReadAtomPositionsS1)`
	`1267`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsS1)`
`1253`	`1268`	`{`
`1254`	`1269`	`std::string fn = "./support/STRU_MgO";`
`1255`	`1270`	`std::ifstream ifa(fn.c_str());`
`@@ -1280,7 +1295,7 @@ TEST_F(UcellTest, ReadAtomPositionsS1)`
`1280`	`1295`	`remove("read_atom_positions.warn");`
`1281`	`1296`	`}`
`1282`	`1297`
`1283`		`-TEST_F(UcellTest, ReadAtomPositionsS2)`
	`1298`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsS2)`
`1284`	`1299`	`{`
`1285`	`1300`	`std::string fn = "./support/STRU_MgO";`
`1286`	`1301`	`std::ifstream ifa(fn.c_str());`
`@@ -1311,7 +1326,7 @@ TEST_F(UcellTest, ReadAtomPositionsS2)`
`1311`	`1326`	`remove("read_atom_positions.warn");`
`1312`	`1327`	`}`
`1313`	`1328`
`1314`		`-TEST_F(UcellTest, ReadAtomPositionsS4Noncolin)`
	`1329`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsS4Noncolin)`
`1315`	`1330`	`{`
`1316`	`1331`	`std::string fn = "./support/STRU_MgO";`
`1317`	`1332`	`std::ifstream ifa(fn.c_str());`
`@@ -1343,7 +1358,7 @@ TEST_F(UcellTest, ReadAtomPositionsS4Noncolin)`
`1343`	`1358`	`remove("read_atom_positions.warn");`
`1344`	`1359`	`}`
`1345`	`1360`
`1346`		`-TEST_F(UcellTest, ReadAtomPositionsS4Colin)`
	`1361`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsS4Colin)`
`1347`	`1362`	`{`
`1348`	`1363`	`std::string fn = "./support/STRU_MgO";`
`1349`	`1364`	`std::ifstream ifa(fn.c_str());`
`@@ -1375,7 +1390,7 @@ TEST_F(UcellTest, ReadAtomPositionsS4Colin)`
`1375`	`1390`	`remove("read_atom_positions.warn");`
`1376`	`1391`	`}`
`1377`	`1392`
`1378`		`-TEST_F(UcellTest, ReadAtomPositionsC)`
	`1393`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsC)`
`1379`	`1394`	`{`
`1380`	`1395`	`std::string fn = "./support/STRU_MgO_c";`
`1381`	`1396`	`std::ifstream ifa(fn.c_str());`
`@@ -1406,7 +1421,7 @@ TEST_F(UcellTest, ReadAtomPositionsC)`
`1406`	`1421`	`remove("read_atom_positions.warn");`
`1407`	`1422`	`}`
`1408`	`1423`
`1409`		`-TEST_F(UcellTest, ReadAtomPositionsCA)`
	`1424`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsCA)`
`1410`	`1425`	`{`
`1411`	`1426`	`std::string fn = "./support/STRU_MgO_ca";`
`1412`	`1427`	`std::ifstream ifa(fn.c_str());`
`@@ -1437,7 +1452,7 @@ TEST_F(UcellTest, ReadAtomPositionsCA)`
`1437`	`1452`	`remove("read_atom_positions.warn");`
`1438`	`1453`	`}`
`1439`	`1454`
`1440`		`-TEST_F(UcellTest, ReadAtomPositionsCACXY)`
	`1455`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsCACXY)`
`1441`	`1456`	`{`
`1442`	`1457`	`std::string fn = "./support/STRU_MgO_cacxy";`
`1443`	`1458`	`std::ifstream ifa(fn.c_str());`
`@@ -1468,7 +1483,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACXY)`
`1468`	`1483`	`remove("read_atom_positions.warn");`
`1469`	`1484`	`}`
`1470`	`1485`
`1471`		`-TEST_F(UcellTest, ReadAtomPositionsCACXZ)`
	`1486`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsCACXZ)`
`1472`	`1487`	`{`
`1473`	`1488`	`std::string fn = "./support/STRU_MgO_cacxz";`
`1474`	`1489`	`std::ifstream ifa(fn.c_str());`
`@@ -1499,7 +1514,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACXZ)`
`1499`	`1514`	`remove("read_atom_positions.warn");`
`1500`	`1515`	`}`
`1501`	`1516`
`1502`		`-TEST_F(UcellTest, ReadAtomPositionsCACYZ)`
	`1517`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsCACYZ)`
`1503`	`1518`	`{`
`1504`	`1519`	`std::string fn = "./support/STRU_MgO_cacyz";`
`1505`	`1520`	`std::ifstream ifa(fn.c_str());`
`@@ -1530,7 +1545,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACYZ)`
`1530`	`1545`	`remove("read_atom_positions.warn");`
`1531`	`1546`	`}`
`1532`	`1547`
`1533`		`-TEST_F(UcellTest, ReadAtomPositionsCACXYZ)`
	`1548`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsCACXYZ)`
`1534`	`1549`	`{`
`1535`	`1550`	`std::string fn = "./support/STRU_MgO_cacxyz";`
`1536`	`1551`	`std::ifstream ifa(fn.c_str());`
`@@ -1561,7 +1576,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACXYZ)`
`1561`	`1576`	`remove("read_atom_positions.warn");`
`1562`	`1577`	`}`
`1563`	`1578`
`1564`		`-TEST_F(UcellTest, ReadAtomPositionsCAU)`
	`1579`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsCAU)`
`1565`	`1580`	`{`
`1566`	`1581`	`std::string fn = "./support/STRU_MgO_cau";`
`1567`	`1582`	`std::ifstream ifa(fn.c_str());`
`@@ -1593,7 +1608,7 @@ TEST_F(UcellTest, ReadAtomPositionsCAU)`
`1593`	`1608`	`remove("read_atom_positions.warn");`
`1594`	`1609`	`}`
`1595`	`1610`
`1596`		`-TEST_F(UcellTest, ReadAtomPositionsAutosetMag)`
	`1611`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsAutosetMag)`
`1597`	`1612`	`{`
`1598`	`1613`	`std::string fn = "./support/STRU_MgO";`
`1599`	`1614`	`std::ifstream ifa(fn.c_str());`
`@@ -1647,7 +1662,7 @@ TEST_F(UcellTest, ReadAtomPositionsAutosetMag)`
`1647`	`1662`	`remove("read_atom_positions.warn");`
`1648`	`1663`	`}`
`1649`	`1664`
`1650`		`-TEST_F(UcellTest, ReadAtomPositionsWarning1)`
	`1665`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsWarning1)`
`1651`	`1666`	`{`
`1652`	`1667`	`std::string fn = "./support/STRU_MgO_WarningC1";`
`1653`	`1668`	`std::ifstream ifa(fn.c_str());`
`@@ -1690,7 +1705,7 @@ TEST_F(UcellTest, ReadAtomPositionsWarning1)`
`1690`	`1705`	`remove("read_atom_positions.warn");`
`1691`	`1706`	`}`
`1692`	`1707`
`1693`		`-TEST_F(UcellTest, ReadAtomPositionsWarning2)`
	`1708`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsWarning2)`
`1694`	`1709`	`{`
`1695`	`1710`	`std::string fn = "./support/STRU_MgO_WarningC2";`
`1696`	`1711`	`std::ifstream ifa(fn.c_str());`
`@@ -1727,7 +1742,7 @@ TEST_F(UcellTest, ReadAtomPositionsWarning2)`
`1727`	`1742`	`remove("read_atom_positions.warn");`
`1728`	`1743`	`}`
`1729`	`1744`
`1730`		`-TEST_F(UcellTest, ReadAtomPositionsWarning3)`
	`1745`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsWarning3)`
`1731`	`1746`	`{`
`1732`	`1747`	`std::string fn = "./support/STRU_MgO_WarningC3";`
`1733`	`1748`	`std::ifstream ifa(fn.c_str());`
`@@ -1773,6 +1788,7 @@ TEST_F(UcellDeathTest, ReadAtomPositionsWarning4)`
`1773`	`1788`	`// mandatory preliminaries`
`1774`	`1789`	`ucell->ntype = 2;`
`1775`	`1790`	`ucell->atoms = new Atom[ucell->ntype];`
	`1791`	`+ ucell->orbital_fn.resize(ucell->ntype);`
`1776`	`1792`	`ucell->set_atom_flag = true;`
`1777`	`1793`	`PARAM.input.test_pseudo_cell = 2;`
`1778`	`1794`	`PARAM.input.basis_type = "lcao";`
`@@ -1795,7 +1811,7 @@ TEST_F(UcellDeathTest, ReadAtomPositionsWarning4)`
`1795`	`1811`	`remove("read_atom_positions.warn");`
`1796`	`1812`	`}`
`1797`	`1813`
`1798`		`-TEST_F(UcellTest, ReadAtomPositionsWarning5)`
	`1814`	`+TEST_F(UcellTestReadStru, ReadAtomPositionsWarning5)`
`1799`	`1815`	`{`
`1800`	`1816`	`std::string fn = "./support/STRU_MgO";`
`1801`	`1817`	`std::ifstream ifa(fn.c_str());`