Added a criteria based on quality of mesh to decide between autoMesh …

…or gaussian movement. Also fixed a bug which pops after Gaussian movement immediately after AutoMesh. Extensive testing going on
ferroteam · Aug 15, 2019 · 1f482a4 · 1f482a4
1 parent 9e61929
commit 1f482a4
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Showing 3 changed files with 11 additions and 7 deletions.
diff --git a/include/dft.h b/include/dft.h
@@ -576,6 +576,8 @@ namespace dftfe {
  */
  triangulationManager d_mesh;
 
+ double d_autoMeshMaxJacobianRatio;
+
  /// affine transformation object
  meshMovementAffineTransform d_affineTransformMesh;
 

diff --git a/src/dft/moveAtoms.cc b/src/dft/moveAtoms.cc
@@ -256,8 +256,8 @@ void dftClass<FEOrder>::updateAtomPositionsAndMoveMesh(const std::vector<Tensor<
  else
  init(0);
 
- for (unsigned int iAtom=0;iAtom <numberGlobalAtoms; iAtom++)
- d_dispClosestTriaVerticesToAtoms[iAtom]= 0.0;
+ //for (unsigned int iAtom=0;iAtom <numberGlobalAtoms; iAtom++)
+ //d_dispClosestTriaVerticesToAtoms[iAtom]= 0.0;
 
  if (!dftParameters::reproducible_output)
  pcout << "...Reinitialization end" << std::endl;
@@ -293,16 +293,16 @@ void dftClass<FEOrder>::updateAtomPositionsAndMoveMesh(const std::vector<Tensor<
  pcout << "Auto remeshing and reinitialization of dft problem for new atom coordinates as max net displacement magnitude: "<<maxDispAtom<< " is greater than: "<< break1 << " Bohr..." << std::endl;
  init(0);
 
- for (unsigned int iAtom=0;iAtom <numberGlobalAtoms; iAtom++)
- d_dispClosestTriaVerticesToAtoms[iAtom]=0;
+ //for (unsigned int iAtom=0;iAtom <numberGlobalAtoms; iAtom++)
+ //d_dispClosestTriaVerticesToAtoms[iAtom]=0;
  pcout << "...Reinitialization end" << std::endl;
  }
  else
  {
  pcout << "Trying to Move using Gaussian with same Gaussian constant for computing the forces: "<<forcePtr->getGaussianGeneratorParameter()<<" as max displacement magnitude: "<< maxDispAtom<< " is below " << break1 <<" Bohr"<<std::endl;
  const std::pair<bool,double> meshQualityMetrics=gaussianMove.moveMesh(controlPointLocations,controlPointDisplacements,forcePtr->getGaussianGeneratorParameter());
  unsigned int autoMesh=0;
- if (meshQualityMetrics.first || meshQualityMetrics.second>maxJacobianRatio)
+ if (meshQualityMetrics.first || meshQualityMetrics.second>1.2*d_autoMeshMaxJacobianRatio)
  autoMesh=1;
  MPI_Bcast(&(autoMesh),
  1,
@@ -317,8 +317,8 @@ void dftClass<FEOrder>::updateAtomPositionsAndMoveMesh(const std::vector<Tensor<
  pcout<< " Auto remeshing and reinitialization of dft problem for new atom coordinates due to maximum jacobian ratio: "<< meshQualityMetrics.second<< " exceeding set bound of: "<< maxJacobianRatio<<" after Gaussian mesh movement using Gaussian constant: "<< forcePtr->getGaussianGeneratorParameter()<<std::endl;
  init(0);
 
- for (unsigned int iAtom=0;iAtom <numberGlobalAtoms; iAtom++)
- d_dispClosestTriaVerticesToAtoms[iAtom]=0;
+ //for (unsigned int iAtom=0;iAtom <numberGlobalAtoms; iAtom++)
+ //d_dispClosestTriaVerticesToAtoms[iAtom]=0;
  pcout << "...Reinitialization end" << std::endl;
  }
  else

diff --git a/src/dft/moveMeshToAtoms.cc b/src/dft/moveMeshToAtoms.cc
@@ -110,6 +110,8 @@ void dftClass<FEOrder>::moveMeshToAtoms(Triangulation<3,3> & triangulationMove,
 
  AssertThrow(!meshQualityMetrics.first,ExcMessage("Negative jacobian created after moving closest nodes to atoms. Suggestion: increase refinement near atoms"));
 
+ d_autoMeshMaxJacobianRatio = meshQualityMetrics.second;
+
  if (dftParameters::verbosity>=2)
  pcout<< "Mesh quality check after mesh movement, maximum jacobian ratio: "<< meshQualityMetrics.second<<std::endl;
 }