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Merge pull request #2208 from ye-luo/fix-particle-unit-test 

Fix test_particle
This commit is contained in:
Paul R. C. Kent 2020-01-10 09:15:42 -05:00 committed by GitHub
parent 5c3de3e571 b3169953f4
commit 8819e01853
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1 changed files with 29 additions and 24 deletions
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53
src/Particle/tests/test_distance_table.cpp
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@ -540,40 +540,45 @@ TEST_CASE("distance_pbc_z", "[distance_table][xml]")
REQUIRE(ee_dtable.getName() == "e_e");
electrons.update();
// shift electron 0 a bit to avoid box edges.
ParticleSet::SingleParticlePos_t shift(0.1, 0.2, -0.1);
electrons.makeMove(0, shift);
electrons.acceptMove(0);
disp[0] = 0.2;
disp[1] = 0.1;
disp[2] = 0.3;
electrons.makeMove(0, disp, false);
REQUIRE(ee_dtable.getTempDists()[1] == Approx(2.8178005607));
REQUIRE(ee_dtable.getTempDispls()[1][0] == Approx(2.8));
REQUIRE(ee_dtable.getTempDispls()[1][1] == Approx(-0.1));
REQUIRE(ee_dtable.getTempDispls()[1][2] == Approx(-0.3));
REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(3.0));
REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(3.0));
REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.0));
REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(0.0));
REQUIRE(ee_dtable.getTempDists()[1] == Approx(2.7239676944));
REQUIRE(ee_dtable.getTempDispls()[1][0] == Approx(2.7));
REQUIRE(ee_dtable.getTempDispls()[1][1] == Approx(-0.3));
REQUIRE(ee_dtable.getTempDispls()[1][2] == Approx(-0.2));
REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(2.908607914));
REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.9));
REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.2));
REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(-0.1));
electrons.rejectMove(0);
electrons.makeMove(0, disp);
REQUIRE(ee_dtable.getTempDists()[1] == Approx(2.8178005607));
REQUIRE(ee_dtable.getTempDispls()[1][0] == Approx(2.8));
REQUIRE(ee_dtable.getTempDispls()[1][1] == Approx(-0.1));
REQUIRE(ee_dtable.getTempDispls()[1][2] == Approx(-0.3));
REQUIRE(ee_dtable.getOldDists()[1] == Approx(3.0));
REQUIRE(ee_dtable.getOldDispls()[1][0] == Approx(-3.0));
REQUIRE(ee_dtable.getOldDispls()[1][1] == Approx(0.0));
REQUIRE(ee_dtable.getOldDispls()[1][2] == Approx(0.0));
REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(3.0));
REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(3.0));
REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.0));
REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(0.0));
REQUIRE(ee_dtable.getTempDists()[1] == Approx(2.7239676944));
REQUIRE(ee_dtable.getTempDispls()[1][0] == Approx(2.7));
REQUIRE(ee_dtable.getTempDispls()[1][1] == Approx(-0.3));
REQUIRE(ee_dtable.getTempDispls()[1][2] == Approx(-0.2));
REQUIRE(ee_dtable.getOldDists()[1] == Approx(2.908607914));
REQUIRE(ee_dtable.getOldDispls()[1][0] == Approx(2.9));
REQUIRE(ee_dtable.getOldDispls()[1][1] == Approx(-0.2));
REQUIRE(ee_dtable.getOldDispls()[1][2] == Approx(0.1));
REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(2.908607914));
REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.9));
REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.2));
REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(-0.1));
electrons.acceptMove(0);
REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(2.8178005607));
REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.8));
REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.1));
REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(0.3));
REQUIRE(ee_dtable.getDistRow(1)[0] == Approx(2.7239676944));
REQUIRE(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.7));
REQUIRE(ee_dtable.getDisplRow(1)[0][1] == Approx(0.3));
REQUIRE(ee_dtable.getDisplRow(1)[0][2] == Approx(0.2));
#endif
} // TEST_CASE distance_pbc_z