mirror of https://github.com/QMCPACK/qmcpack.git
Choose better box vectors for test.
The previous box vectors would lead to a pathological result (rc=0), which would give an inverse cutoff of inf. On some platforms this becomes a NaN and causes test failures.
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@ -66,8 +66,18 @@ TEST_CASE("particle set lattice with vacuum", "[particle]")
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Uniform3DGridLayout grid;
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// PPP case
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grid.BoxBConds = true;
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for(int i=0; i<9; i++)
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grid.R(i) = i+1;
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grid.R(0) = 1.0;
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grid.R(1) = 2.0;
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grid.R(2) = 3.0;
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grid.R(3) = 0.0;
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grid.R(4) = 1.0;
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grid.R(5) = 0.0;
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grid.R(6) = 0.0;
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grid.R(7) = 0.0;
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grid.R(8) = 1.0;
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grid.VacuumScale=2.0;
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grid.reset();
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@ -85,9 +95,9 @@ TEST_CASE("particle set lattice with vacuum", "[particle]")
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source.Lattice.copy(grid);
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source.createSK();
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REQUIRE( source.LRBox.R(2,0) == 14.0 );
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REQUIRE( source.LRBox.R(2,1) == 16.0 );
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REQUIRE( source.LRBox.R(2,2) == 18.0 );
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REQUIRE( source.LRBox.R(2,0) == 0.0 );
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REQUIRE( source.LRBox.R(2,1) == 0.0 );
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REQUIRE( source.LRBox.R(2,2) == 2.0 );
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// PNN case
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grid.BoxBConds[1] = false;
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@ -98,12 +108,12 @@ TEST_CASE("particle set lattice with vacuum", "[particle]")
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REQUIRE( source.LRBox.R(0,0) == 1.0 );
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REQUIRE( source.LRBox.R(0,1) == 2.0 );
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REQUIRE( source.LRBox.R(0,2) == 3.0 );
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REQUIRE( source.LRBox.R(1,0) == 8.0 );
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REQUIRE( source.LRBox.R(1,1) == 10.0 );
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REQUIRE( source.LRBox.R(1,2) == 12.0 );
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REQUIRE( source.LRBox.R(2,0) == 14.0 );
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REQUIRE( source.LRBox.R(2,1) == 16.0 );
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REQUIRE( source.LRBox.R(2,2) == 18.0 );
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REQUIRE( source.LRBox.R(1,0) == 0.0 );
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REQUIRE( source.LRBox.R(1,1) == 2.0 );
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REQUIRE( source.LRBox.R(1,2) == 0.0 );
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REQUIRE( source.LRBox.R(2,0) == 0.0 );
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REQUIRE( source.LRBox.R(2,1) == 0.0 );
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REQUIRE( source.LRBox.R(2,2) == 2.0 );
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}
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}
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