mirror of https://github.com/QMCPACK/qmcpack.git
Merge pull request #2208 from ye-luo/fix-particle-unit-test
Fix test_particle
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commit
8819e01853
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@ -540,40 +540,45 @@ TEST_CASE("distance_pbc_z", "[distance_table][xml]")
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REQUIRE(ee_dtable.getName() == "e_e");
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electrons.update();
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// shift electron 0 a bit to avoid box edges.
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ParticleSet::SingleParticlePos_t shift(0.1, 0.2, -0.1);
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electrons.makeMove(0, shift);
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electrons.acceptMove(0);
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disp[0] = 0.2;
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disp[1] = 0.1;
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disp[2] = 0.3;
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electrons.makeMove(0, disp, false);
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REQUIRE(ee_dtable.getTempDists()[1] == Approx(2.8178005607));
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REQUIRE(ee_dtable.getTempDispls()[1][0] == Approx(2.8));
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REQUIRE(ee_dtable.getTempDispls()[1][1] == Approx(-0.1));
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REQUIRE(ee_dtable.getTempDispls()[1][2] == Approx(-0.3));
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REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(3.0));
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REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(3.0));
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REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.0));
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REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(0.0));
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REQUIRE(ee_dtable.getTempDists()[1] == Approx(2.7239676944));
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REQUIRE(ee_dtable.getTempDispls()[1][0] == Approx(2.7));
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REQUIRE(ee_dtable.getTempDispls()[1][1] == Approx(-0.3));
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REQUIRE(ee_dtable.getTempDispls()[1][2] == Approx(-0.2));
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REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(2.908607914));
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REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.9));
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REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.2));
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REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(-0.1));
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electrons.rejectMove(0);
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electrons.makeMove(0, disp);
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REQUIRE(ee_dtable.getTempDists()[1] == Approx(2.8178005607));
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REQUIRE(ee_dtable.getTempDispls()[1][0] == Approx(2.8));
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REQUIRE(ee_dtable.getTempDispls()[1][1] == Approx(-0.1));
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REQUIRE(ee_dtable.getTempDispls()[1][2] == Approx(-0.3));
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REQUIRE(ee_dtable.getOldDists()[1] == Approx(3.0));
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REQUIRE(ee_dtable.getOldDispls()[1][0] == Approx(-3.0));
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REQUIRE(ee_dtable.getOldDispls()[1][1] == Approx(0.0));
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REQUIRE(ee_dtable.getOldDispls()[1][2] == Approx(0.0));
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REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(3.0));
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REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(3.0));
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REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.0));
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REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(0.0));
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REQUIRE(ee_dtable.getTempDists()[1] == Approx(2.7239676944));
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REQUIRE(ee_dtable.getTempDispls()[1][0] == Approx(2.7));
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REQUIRE(ee_dtable.getTempDispls()[1][1] == Approx(-0.3));
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REQUIRE(ee_dtable.getTempDispls()[1][2] == Approx(-0.2));
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REQUIRE(ee_dtable.getOldDists()[1] == Approx(2.908607914));
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REQUIRE(ee_dtable.getOldDispls()[1][0] == Approx(2.9));
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REQUIRE(ee_dtable.getOldDispls()[1][1] == Approx(-0.2));
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REQUIRE(ee_dtable.getOldDispls()[1][2] == Approx(0.1));
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REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(2.908607914));
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REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.9));
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REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.2));
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REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(-0.1));
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electrons.acceptMove(0);
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REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(2.8178005607));
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REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.8));
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REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.1));
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REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(0.3));
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REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(2.7239676944));
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REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.7));
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REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.3));
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REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(0.2));
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#endif
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} // TEST_CASE distance_pbc_z
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