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add lbfgs method
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source/module_relax/relax_old/test/bfgs_test.cpp

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@@ -43,20 +43,6 @@ TEST_F(BFGSTest, PrepareStep) {
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}
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}
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TEST_F(BFGSTest, RelaxStep) {
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ModuleBase::matrix force;
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force = ModuleBase::matrix(10, 3);
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for (int i = 0; i < force.nr; ++i)
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{
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for (int j = 0; j < force.nc; ++j)
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{
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force(i, j) = -0.1 * (i + 1);
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}
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}
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bfgs.relax_step(force, ucell);
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EXPECT_TRUE(ucell.ionic_position_updated);
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EXPECT_GT(Ions_Move_Basic::largest_grad, 0);
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}
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TEST_F(BFGSTest, AllocateTest) {
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BFGS bfgs;

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