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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.
This commit is contained in:
Mark Dewing 2018-08-02 14:19:30 -05:00
parent b23691b8ec
commit 76553cc13a
1 changed files with 21 additions and 11 deletions
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32
src/Particle/tests/test_particle.cpp
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@ -66,8 +66,18 @@ TEST_CASE("particle set lattice with vacuum", "[particle]")
Uniform3DGridLayout grid;
// PPP case
grid.BoxBConds = true;
for(int i=0; i<9; i++)
grid.R(i) = i+1;
grid.R(0) = 1.0;
grid.R(1) = 2.0;
grid.R(2) = 3.0;
grid.R(3) = 0.0;
grid.R(4) = 1.0;
grid.R(5) = 0.0;
grid.R(6) = 0.0;
grid.R(7) = 0.0;
grid.R(8) = 1.0;
grid.VacuumScale=2.0;
grid.reset();
@ -85,9 +95,9 @@ TEST_CASE("particle set lattice with vacuum", "[particle]")
source.Lattice.copy(grid);
source.createSK();
REQUIRE( source.LRBox.R(2,0) == 14.0 );
REQUIRE( source.LRBox.R(2,1) == 16.0 );
REQUIRE( source.LRBox.R(2,2) == 18.0 );
REQUIRE( source.LRBox.R(2,0) == 0.0 );
REQUIRE( source.LRBox.R(2,1) == 0.0 );
REQUIRE( source.LRBox.R(2,2) == 2.0 );
// PNN case
grid.BoxBConds[1] = false;
@ -98,12 +108,12 @@ TEST_CASE("particle set lattice with vacuum", "[particle]")
REQUIRE( source.LRBox.R(0,0) == 1.0 );
REQUIRE( source.LRBox.R(0,1) == 2.0 );
REQUIRE( source.LRBox.R(0,2) == 3.0 );
REQUIRE( source.LRBox.R(1,0) == 8.0 );
REQUIRE( source.LRBox.R(1,1) == 10.0 );
REQUIRE( source.LRBox.R(1,2) == 12.0 );
REQUIRE( source.LRBox.R(2,0) == 14.0 );
REQUIRE( source.LRBox.R(2,1) == 16.0 );
REQUIRE( source.LRBox.R(2,2) == 18.0 );
REQUIRE( source.LRBox.R(1,0) == 0.0 );
REQUIRE( source.LRBox.R(1,1) == 2.0 );
REQUIRE( source.LRBox.R(1,2) == 0.0 );
REQUIRE( source.LRBox.R(2,0) == 0.0 );
REQUIRE( source.LRBox.R(2,1) == 0.0 );
REQUIRE( source.LRBox.R(2,2) == 2.0 );
}
}