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Fix related unit test problem and add an SOC pseudopot file
1 parent 4967b00 commit 40e0ed5

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-5
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+2742
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source/module_cell/test/read_pp_test.cpp

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -93,7 +93,7 @@ TEST_F(ReadPPTest, ReadUPF100)
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std::ifstream ifs;
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ifs.open("./support/Te.pbe-rrkj.UPF");
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read_pp->read_pseudo_upf(ifs, *upf);
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EXPECT_TRUE(upf->has_so); // has soc info
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EXPECT_FALSE(upf->has_so); // no soc info
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EXPECT_EQ(upf->nv,0); // number of version
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EXPECT_EQ(upf->psd,"Te"); // element label
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EXPECT_EQ(upf->pp_type,"NC"); // pp_type
@@ -764,16 +764,16 @@ TEST_F(ReadPPTest, AverageErrReturns)
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double lambda = 1.0;
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// LSPINORB = 0
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std::ifstream ifs;
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ifs.open("./support/Te.pbe-rrkj.UPF");
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ifs.open("./support/Si.rel-pbe-rrkj.UPF");
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read_pp->read_pseudo_upf(ifs, *upf);
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EXPECT_TRUE(upf->has_so); // has soc info
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PARAM.input.lspinorb = 0;
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ierr = read_pp->average_p(lambda, *upf);
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EXPECT_EQ(upf->nbeta,3);
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EXPECT_EQ(ierr,1);
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EXPECT_EQ(upf->nbeta,2);
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EXPECT_EQ(ierr,0);
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// LSPINORB = 1
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ierr = read_pp->average_p(lambda, *upf);
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EXPECT_EQ(ierr,1);
776+
EXPECT_EQ(ierr,0);
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ifs.close();
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}
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