Merged in ctestsModified (pull request #325)

Modified random vector generation for upper bound calculation. ctests updated to be made more stable

Approved-by: Phani Motamarri <[email protected]>

src/linAlg/linearAlgebraOperations.cc

@@ -164,7 +164,7 @@ namespace linearAlgebraOperations
 
 
 
- const unsigned int lanczosIterations=20;
+ const unsigned int lanczosIterations=dftParameters::reproducible_output?40:20;
  double beta;
 
 
@@ -180,19 +180,12 @@ namespace linearAlgebraOperations
  vVector = 0.0,fVector = 0.0;
  //std::srand(this_mpi_process);
  const unsigned int local_size = vVector.local_size();
- std::vector<dealii::IndexSet::size_type> local_dof_indices(local_size);
- vVector.locally_owned_elements().fill_index_vector(local_dof_indices);
- std::vector<double> local_values(local_size, 0.0);
 
  for (unsigned int i = 0; i < local_size; i++)
- {
- local_values[i] = ((double)std::rand())/((double)RAND_MAX);
- }
+ vVector.local_element(i) = ((double)std::rand())/((double)RAND_MAX);
 
- operatorMatrix.getConstraintMatrixEigen()->distribute_local_to_global(local_values,
- local_dof_indices,
- vVector);
- vVector.compress(dealii::VectorOperation::add);
+ operatorMatrix.getConstraintMatrixEigen()->set_zero(vVector);
+ vVector.update_ghost_values();
 
  //
  //evaluate l2 norm
@@ -207,6 +200,7 @@ namespace linearAlgebraOperations
  v[0] = vVector;
  f[0] = fVector;
  operatorMatrix.HX(v,f);
+ operatorMatrix.getConstraintMatrixEigen()->set_zero(v[0]);
  fVector = f[0];
 
 #ifdef USE_COMPLEX
@@ -231,6 +225,7 @@ namespace linearAlgebraOperations
  v0Vector = vVector; vVector.equ(1.0/beta,fVector);
  v[0] = vVector,f[0] = fVector;
  operatorMatrix.HX(v,f);
+ operatorMatrix.getConstraintMatrixEigen()->set_zero(v[0]);
  fVector = f[0];
  fVector.add(-1.0*beta,v0Vector);//beta is real
 #ifdef USE_COMPLEX
@@ -275,8 +270,8 @@ namespace linearAlgebraOperations
  sprintf(buffer, "bUp1: %18.10e, bUp2: %18.10e\n", eigenValuesT[lanczosIterations-1], fVector.l2_norm());
  //pcout << buffer;
  }
-
- return (eigenValuesT[lanczosIterations-1]+fVector.l2_norm());
+ double upperBound=eigenValuesT[lanczosIterations-1]+fVector.l2_norm();
+ return (std::ceil(upperBound));
  }
 
 

src/linAlg/linearAlgebraOperationsOpt.cc

@@ -1615,10 +1615,14 @@ namespace dftfe{
 
 
  projHamParTrans.copy_transposed(projHamPar);
+#if(defined DFTFE_WITH_ELPA)
  if (dftParameters::useELPA)
  projHamPar.add(projHamParTrans,T(-1.0),T(-1.0));
  else
  projHamPar.add(projHamParTrans,T(1.0),T(1.0));
+#else
+ projHamPar.add(projHamParTrans,T(1.0),T(1.0));
+#endif
 
  if (processGrid->is_process_active())
  for (unsigned int i = 0; i < projHamPar.local_n(); ++i)

tests/dft/allElectron/complex/silicon_01.mpirun=12.output

@@ -25,8 +25,8 @@ Number Image Charges 3280
 
 Finite element mesh information
 -------------------------------------------------
-number of elements: 4724
-number of degrees of freedom: 48479
+number of elements: 636
+number of degrees of freedom: 23569
 -------------------------------------------------
 
 Setting initial guess for wavefunctions....
@@ -38,23 +38,23 @@ SCF iterations converged to the specified tolerance after: 17 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -1923.77258938
+ Total energy: -1873.18179155
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.003204,0.000247,0.001277
-AtomId 1: 0.031847,0.000301,0.001255
-AtomId 2: 0.007141,0.000440,0.005565
-AtomId 3: 0.010129,0.000165,0.011577
-AtomId 4: 0.042995,0.030273,0.012914
-AtomId 5: 0.043409,0.053223,0.002854
-AtomId 6: 0.032856,0.019190,0.005831
-AtomId 7: 0.029664,0.040352,0.000751
+AtomId 0: 0.000370,0.000010,0.000380
+AtomId 1: 0.004469,0.000008,0.000380
+AtomId 2: 0.001850,0.000025,0.000230
+AtomId 3: 0.002245,0.000066,0.002673
+AtomId 4: 0.016376,0.018641,0.001403
+AtomId 5: 0.016645,0.014534,0.002817
+AtomId 6: 0.014359,0.016701,0.000417
+AtomId 7: 0.014339,0.012149,0.002093
 --------------------------------------------------------------------------------------------
 
 Absolute value of cell stress (Hartree/Bohr^3)
 ------------------------------------------------------------------------
-0.124730 0.007808 0.005814
-0.007808 0.124945 0.007815
-0.005814 0.007815 0.125220
+0.188625 0.000014 0.000654
+0.000014 0.188594 0.000015
+0.000654 0.000015 0.189058
 ------------------------------------------------------------------------

tests/dft/allElectron/complex/silicon_01.prm.in

@@ -10,7 +10,7 @@ subsection Geometry
  set NATOM TYPES=1
  set ATOMIC COORDINATES FILE = @SOURCE_DIR@/silicon_coordinates.inp
  set DOMAIN VECTORS FILE = @SOURCE_DIR@/silicon_domainBoundingVectors.inp
-  
+
  subsection Optimization
  set ION FORCE=true
  set CELL STRESS=true
@@ -29,13 +29,13 @@ end
 
 
 subsection Finite element mesh parameters
- set POLYNOMIAL ORDER = 2
+ set POLYNOMIAL ORDER = 3
 
  subsection Auto mesh generation parameters
  set BASE MESH SIZE = 4.0 
  set ATOM BALL RADIUS = 2.0
- set MESH SIZE AROUND ATOM = 0.5
- set MESH SIZE AT ATOM = 0.5 
+ set MESH SIZE AROUND ATOM = 1.0
+ set MESH SIZE AT ATOM = 1.0 
  end
 
 end
@@ -76,15 +76,15 @@ subsection SCF parameters
  subsection Eigen-solver parameters
  set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 72
  set LOWER BOUND WANTED SPECTRUM = -70.0
- set CHEBYSHEV POLYNOMIAL DEGREE = 30
- set CHEBYSHEV FILTER TOLERANCE=1e-3
+ set CHEBYSHEV POLYNOMIAL DEGREE = 20
+ set CHEBYSHEV FILTER TOLERANCE=1e-4
  set ORTHOGONALIZATION TYPE=LW
  end
 end
 
 
 subsection Poisson problem parameters
  set MAXIMUM ITERATIONS = 10000
- set TOLERANCE = 1e-12
+ set TOLERANCE = 1e-10
 end
 set H REFINED ELECTROSTATICS=false

tests/dft/allElectron/complex/silicon_coordinates.inp

@@ -1,8 +1,8 @@
-14 4 0.0 0.0 0.0
-14 4 0.5 0.5 0.0
-14 4 0.0 0.5 0.5
-14 4 0.5 0.0 0.5
-14 4 0.25 0.25 0.25
-14 4 0.75 0.75 0.25
-14 4 0.25 0.75 0.75
-14 4 0.75 0.25 0.75
+14 14 0.0 0.0 0.0
+14 14 0.5 0.5 0.0
+14 14 0.0 0.5 0.5
+14 14 0.5 0.0 0.5
+14 14 0.25 0.25 0.25
+14 14 0.75 0.75 0.25
+14 14 0.25 0.75 0.75
+14 14 0.75 0.25 0.75

tests/dft/allElectron/real/methane_01.mpirun=4.output

@@ -1,5 +1,11 @@
 number of atoms: 5
 number of atoms types: 2
+Z:6
+Z:1
+=============================================================================================================================
+number of electrons: 10
+number of eigen values: 10
+=============================================================================================================================
 -----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
 v1 : 8.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00
 v2 : 0.000000000000000000e+00 8.000000000000000000e+01 0.000000000000000000e+00
@@ -20,10 +26,6 @@ number of degrees of freedom: 70571
 -------------------------------------------------
 
 Setting initial guess for wavefunctions....
-=============================================================================================================================
-number of electrons: 10
-number of eigen values: 10
-=============================================================================================================================
 
 Reading initial guess for electron-density.....
 

tests/dft/allElectron/real/methane_01.mpirun=8.output

@@ -1,5 +1,11 @@
 number of atoms: 5
 number of atoms types: 2
+Z:6
+Z:1
+=============================================================================================================================
+number of electrons: 10
+number of eigen values: 10
+=============================================================================================================================
 -----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
 v1 : 8.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00
 v2 : 0.000000000000000000e+00 8.000000000000000000e+01 0.000000000000000000e+00
@@ -20,10 +26,6 @@ number of degrees of freedom: 70571
 -------------------------------------------------
 
 Setting initial guess for wavefunctions....
-=============================================================================================================================
-number of electrons: 10
-number of eigen values: 10
-=============================================================================================================================
 
 Reading initial guess for electron-density.....
 

tests/dft/allElectron/real/methane_01.prm.in

@@ -42,7 +42,7 @@ subsection SCF parameters
  set MAXIMUM ITERATIONS = 40
  set TEMPERATURE = 500
  set TOLERANCE = 1e-6
-
+ set STARTING WFC=ATOMIC
  subsection Eigen-solver parameters
  set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 10
  set ORTHOGONALIZATION TYPE=GS

tests/dft/allElectron/real/methane_coordinates.inp

@@ -1,5 +1,5 @@
-6 4 0.00000000E+00 0.00000000E+00 0.00000000E+00
+6 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
 1 1 1.20000000E+00 1.20000000E+00 1.20000000E+00
 1 1 -1.20000000E+00 -1.20000000E+00 1.20000000E+00
 1 1 1.20000000E+00 -1.20000000E+00 -1.20000000E+00
-1 1 -1.20000000E+00 1.20000000E+00 -1.20000000E+00
+1 1 -1.20000000E+00 1.20000000E+00 -1.20000000E+00

tests/dft/allElectron/real/oxygenMolecule_01.mpirun=4.output

@@ -1,5 +1,10 @@
 number of atoms: 2
 number of atoms types: 1
+Z:8
+=============================================================================================================================
+number of electrons: 16
+number of eigen values: 10
+=============================================================================================================================
 -----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
 v1 : 3.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00
 v2 : 0.000000000000000000e+00 3.000000000000000000e+01 0.000000000000000000e+00
@@ -17,22 +22,18 @@ number of degrees of freedom: 37741
 -------------------------------------------------
 
 Setting initial guess for wavefunctions....
-=============================================================================================================================
-number of electrons: 16
-number of eigen values: 20
-=============================================================================================================================
 
 Reading initial guess for electron-density.....
 
 Starting SCF iterations....
-SCF iterations converged to the specified tolerance after: 24 iterations.
+SCF iterations converged to the specified tolerance after: 25 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -148.96286341
+ Total energy: -148.96286339
 
 Absolute values of ion forces (Hartree/Bohr)
 --------------------------------------------------------------------------------------------
-AtomId 0: 0.000000,0.000000,0.044508
+AtomId 0: 0.000000,0.000000,0.044507
 AtomId 1: 0.000000,0.000000,0.450597
 --------------------------------------------------------------------------------------------

tests/dft/allElectron/real/oxygenMolecule_01.prm.in

@@ -45,9 +45,9 @@ subsection SCF parameters
  set MAXIMUM ITERATIONS = 50
  set TEMPERATURE = 10
  set TOLERANCE = 1e-6
-
+ set STARTING WFC= ATOMIC
  subsection Eigen-solver parameters
- set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 20
+ set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 10
  set ORTHOGONALIZATION TYPE=GS
  set CHEBYSHEV POLYNOMIAL DEGREE = 80
  set CHEBYSHEV FILTER TOLERANCE=1e-3

tests/dft/pseudopotential/complex/fccAl_02.mpirun=16.output

@@ -1,5 +1,10 @@
 number of atoms: 4
 number of atoms types: 1
+Z:13
+=============================================================================================================================
+number of electrons: 12
+number of eigen values: 20
+=============================================================================================================================
 Total number of k-points 8
 -----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
 v1 : 7.599999999999999645e+00 0.000000000000000000e+00 0.000000000000000000e+00
@@ -21,10 +26,6 @@ number of degrees of freedom: 15849
 -------------------------------------------------
 
 Setting initial guess for wavefunctions....
-=============================================================================================================================
-number of electrons: 12
-number of eigen values: 20
-=============================================================================================================================
 
 Reading initial guess for electron-density.....
 
@@ -44,9 +45,9 @@ Absolute value of cell stress (Hartree/Bohr^3)
 0.000000 0.000000 0.000011
 ------------------------------------------------------------------------
 -----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
-v1 : 7.596192 0.000000 0.000000
-v2 : 0.000000 7.596192 0.000000
-v3 : 0.000000 0.000000 7.596192
+v1 : 7.596193 0.000000 0.000000
+v2 : 0.000000 7.596193 0.000000
+v3 : 0.000000 0.000000 7.596193
 -----------------------------------------------------------------------------------------
 -----Fractional coordinates of atoms------ 
 AtomId 0: 0.000000 0.000000 0.000000