Cleanup test programs

src/Makefile

@@ -99,8 +99,19 @@ CXXFLAGS += -DTARGET='"$(TARGET)"'
  testEnergyFunctional: testEnergyFunctional.o EnergyFunctional.o Basis.o \
 	SlaterDet.o Matrix.o UnitCell.o Context.o FourierTransform.o \
         Wavefunction.o Species.o Atom.o AtomSet.o StructureFactor.o \
-        ChargeDensity.o \
-        sinft.o spline.o
+        ExtForceSet.o ExtForce.o PairExtForce.o AtomicExtForce.o \
+        GlobalExtForce.o \
+        ConstraintSet.o Constraint.o DistanceConstraint.o \
+        AngleConstraint.o TorsionConstraint.o PositionConstraint.o \
+        NonLocalPotential.o sampling.o Base64Transcoder.o \
+        ChargeDensity.o sinft.o spline.o \
+        XCOperator.o ExchangeOperator.o Bisection.o \
+	XCPotential.o LDAFunctional.o VWNFunctional.o \
+        PBEFunctional.o BLYPFunctional.o B3LYPFunctional.o  \
+        BHandHLYPFunctional.o \
+	ExponentialIntegral.o HSEFunctional.o RSHFunctional.o \
+        ConfinementPotential.o ElectricEnthalpy.o MLWFTransform.o \
+        jade.o BasisMapping.o
 	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
  testSlaterDet: testSlaterDet.o SlaterDet.o FourierTransform.o \
         Basis.o UnitCell.o Matrix.o Context.o Base64Transcoder.o
@@ -113,6 +124,10 @@ CXXFLAGS += -DTARGET='"$(TARGET)"'
 	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
  testXCFunctional: testXCFunctional.o LDAFunctional.o PBEFunctional.o
 	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
+ testLDAFunctional: testLDAFunctional.o LDAFunctional.o
+	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
+ testVWN: testVWN.o VWNFunctional.o LDAFunctional.o
+	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
  testMatrix: testMatrix.o Matrix.o Context.o
 	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
  testjacobi: testjacobi.o jacobi.o Matrix.o Context.o
@@ -131,6 +146,8 @@ CXXFLAGS += -DTARGET='"$(TARGET)"'
  testXMLGFPreprocessor: testXMLGFPreprocessor.o XMLGFPreprocessor.o Context.o \
         Base64Transcoder.o Matrix.o
 	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
+ testBase64Transcoder: testBase64Transcoder.o Base64Transcoder.o
+	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
  test_fftw: test_fftw.o $(PLTOBJECTS)
 	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
 #------------------------------------------------------------------------------
@@ -666,7 +683,8 @@ SpeciesReader.o: Species.h SpeciesReader.h StructuredDocumentHandler.h StrX.h
 SpeciesReader.o: StructureHandler.h SpeciesHandler.h
 StatusCmd.o: UserInterface.h Sample.h AtomSet.h Context.h blacs.h Atom.h
 StatusCmd.o: D3vector.h UnitCell.h D3tensor.h blas.h ConstraintSet.h
-StatusCmd.o: ExtForceSet.h Wavefunction.h Control.h
+StatusCmd.o: ExtForceSet.h Wavefunction.h Control.h ChargeDensity.h Timer.h
+StatusCmd.o: FourierTransform.h
 StrainCmd.o: UserInterface.h Sample.h AtomSet.h Context.h blacs.h Atom.h
 StrainCmd.o: D3vector.h UnitCell.h D3tensor.h blas.h ConstraintSet.h
 StrainCmd.o: ExtForceSet.h Wavefunction.h Control.h
@@ -754,14 +772,15 @@ qb.o: FoldInWsCmd.h HelpCmd.h KpointCmd.h ListAtomsCmd.h ListSpeciesCmd.h
 qb.o: LoadCmd.h MoveCmd.h PartialChargeCmd.h PlotCmd.h PrintCmd.h QuitCmd.h
 qb.o: RandomizeRCmd.h RandomizeVCmd.h RandomizeWfCmd.h ResetRotationCmd.h
 qb.o: ResetVcmCmd.h RescaleVCmd.h RseedCmd.h RunCmd.h SaveCmd.h SetCmd.h
-qb.o: SetVelocityCmd.h SpeciesCmd.h StatusCmd.h StrainCmd.h TorsionCmd.h
-qb.o: BisectionCmd.h Bisection.h SlaterDet.h Basis.h Matrix.h AlphaPBE0.h
-qb.o: AlphaRSH.h AtomsDyn.h BetaRSH.h BlHF.h BtHF.h Cell.h CellDyn.h
-qb.o: CellLock.h CellMass.h ChargeMixCoeff.h ChargeMixNdim.h ChargeMixRcut.h
-qb.o: Debug.h Dspin.h Ecut.h Ecutprec.h Ecuts.h Efield.h Polarization.h
-qb.o: Emass.h ExtStress.h FermiTemp.h IterCmd.h IterCmdPeriod.h Dt.h MuRSH.h
-qb.o: Nempty.h NetCharge.h Nrowmax.h Nspin.h RefCell.h ScfTol.h Stress.h
-qb.o: Thermostat.h ThTemp.h ThTime.h ThWidth.h WfDiag.h WfDyn.h Xc.h
+qb.o: SetVelocityCmd.h SpeciesCmd.h StatusCmd.h ChargeDensity.h
+qb.o: FourierTransform.h StrainCmd.h TorsionCmd.h BisectionCmd.h Bisection.h
+qb.o: SlaterDet.h Basis.h Matrix.h AlphaPBE0.h AlphaRSH.h AtomsDyn.h
+qb.o: BetaRSH.h BlHF.h BtHF.h Cell.h CellDyn.h CellLock.h CellMass.h
+qb.o: ChargeMixCoeff.h ChargeMixNdim.h ChargeMixRcut.h Debug.h Dspin.h Ecut.h
+qb.o: Ecutprec.h Ecuts.h Efield.h Polarization.h Emass.h ExtStress.h
+qb.o: FermiTemp.h IterCmd.h IterCmdPeriod.h Dt.h MuRSH.h Nempty.h NetCharge.h
+qb.o: Nrowmax.h Nspin.h RefCell.h ScfTol.h Stress.h Thermostat.h ThTemp.h
+qb.o: ThTime.h ThWidth.h WfDiag.h WfDyn.h Xc.h
 qbox_xmlns.o: qbox_xmlns.h
 release.o: release.h
 sinft.o: sinft.h
@@ -779,9 +798,9 @@ testContext.o: Context.h blacs.h
 testEnergyFunctional.o: Context.h blacs.h Sample.h AtomSet.h Atom.h
 testEnergyFunctional.o: D3vector.h UnitCell.h D3tensor.h blas.h
 testEnergyFunctional.o: ConstraintSet.h ExtForceSet.h Wavefunction.h
-testEnergyFunctional.o: Control.h EnergyFunctional.h StructureFactor.h
-testEnergyFunctional.o: ElectricEnthalpy.h Matrix.h SlaterDet.h Basis.h
-testEnergyFunctional.o: Timer.h
+testEnergyFunctional.o: Control.h ChargeDensity.h Timer.h EnergyFunctional.h
+testEnergyFunctional.o: StructureFactor.h ElectricEnthalpy.h Matrix.h
+testEnergyFunctional.o: SlaterDet.h Basis.h
 testFourierTransform.o: Basis.h D3vector.h UnitCell.h FourierTransform.h
 testFourierTransform.o: Timer.h
 testLDAFunctional.o: LDAFunctional.h XCFunctional.h

src/testBase64Transcoder.C

@@ -18,6 +18,7 @@
 
 #include "Base64Transcoder.h"
 #include <iostream>
+#include <cassert>
 using namespace std;
 
 int main()

src/testBasisMapping.C

@@ -26,6 +26,7 @@
 #include <fstream>
 #include <iomanip>
 #include <cassert>
+#include <cstdlib>
 using namespace std;
 
 #ifdef USE_MPI
@@ -39,7 +40,6 @@ int main(int argc, char **argv)
 #endif
   {
     // use: testBasisMapping a0 a1 a2 b0 b1 b2 c0 c1 c2 ecut npr npc
-    double err;
     assert(argc==13);
     D3vector a(atof(argv[1]),atof(argv[2]),atof(argv[3]));
     D3vector b(atof(argv[4]),atof(argv[5]),atof(argv[6]));

src/testChargeDensity.C

@@ -40,7 +40,13 @@ int main(int argc, char **argv)
   {
     // use:
     // testChargeDensity a0 a1 a2 b0 b1 b2 c0 c1 c2 ecut nel nspin nkp
-    assert(argc==14);
+    if ( argc !=14 )
+    {
+      cout <<
+      " use: testChargeDensity a0 a1 a2 b0 b1 b2 c0 c1 c2 ecut nel nspin nkp"
+      << endl;
+      return 1;
+    }
     D3vector a(atof(argv[1]),atof(argv[2]),atof(argv[3]));
     D3vector b(atof(argv[4]),atof(argv[5]),atof(argv[6]));
     D3vector c(atof(argv[7]),atof(argv[8]),atof(argv[9]));

src/testContext.C

@@ -32,6 +32,11 @@ int main(int argc, char **argv)
   MPI_Comm_size(MPI_COMM_WORLD, &npes);
   MPI_Comm_rank(MPI_COMM_WORLD, &mype);
 
+  if ( argc != 3 )
+  {
+    cout << "use: testContext nrow ncol" << endl;
+    return 1;
+  }
   int nr = atoi(argv[1]);
   int nc = atoi(argv[2]);
 

src/testEnergyFunctional.C

@@ -19,6 +19,7 @@
 #include "Context.h"
 #include "Sample.h"
 #include "Wavefunction.h"
+#include "ChargeDensity.h"
 #include "EnergyFunctional.h"
 #include "Timer.h"
 
@@ -38,7 +39,12 @@ int main(int argc, char **argv)
 #endif
   {
     // use: testEnergyFunctional a0 a1 a2 b0 b1 b2 c0 c1 c2 ecut nel
-    assert(argc==12);
+    if ( argc != 12 )
+    {
+      cout << "use: testEnergyFunctional a0 a1 a2 b0 b1 b2 c0 c1 c2 ecut nel"
+           << endl;
+      return 1;
+    }
     D3vector a(atof(argv[1]),atof(argv[2]),atof(argv[3]));
     D3vector b(atof(argv[4]),atof(argv[5]),atof(argv[6]));
     D3vector c(atof(argv[7]),atof(argv[8]),atof(argv[9]));
@@ -48,21 +54,17 @@ int main(int argc, char **argv)
 
     Timer tm;
 
-    Context ctxt;
+    Context ctxt(MPI_COMM_WORLD);
     cout << " initial context: " << ctxt;
     Sample s(ctxt);
-    s.atoms.addAtom(
-      new Atom("G","gaussium",D3vector(0.2,0.3,0),D3vector(0,0,0)));
-    s.atoms.listAtoms();
-    s.atoms.listSpecies();
 
     s.wf.resize(cell,cell,ecut);
     s.wf.set_nel(nel);
 
     if ( ctxt.onpe0() ) cout << " nel: " << s.wf.nel() << endl;
 
-    s.wf.update_occ();
-    //s.wf.randomize(0.05);
+    s.wf.update_occ(0.0);
+    s.wf.randomize(0.05);
 
     tm.reset();
     tm.start();
@@ -70,16 +72,31 @@ int main(int argc, char **argv)
     tm.stop();
     cout << " Gram: CPU/Real: " << tm.cpu() << " / " << tm.real() << endl;
 
+    ChargeDensity cd(s.wf);
     tm.reset();
     tm.start();
-    EnergyFunctional ef(s);
+    cout << " ChargeDensity::update_density..." << endl;
+    cd.update_density();
+    tm.stop();
+    cout << " ChargeDensity::update_density: CPU/Real: "
+         << tm.cpu() << " / " << tm.real() << endl;
+
+    s.ctrl.xc = "LDA";
+    s.ctrl.polarization = "OFF";
+    tm.reset();
+    tm.start();
+    EnergyFunctional ef(s,cd);
     tm.stop();
     cout << " EnergyFunctional:ctor: CPU/Real: "
          << tm.cpu() << " / " << tm.real() << endl;
 
     tm.reset();
     tm.start();
-    cout << " ef.energy(): " << ef.energy() << endl;
+    Wavefunction dwf(s.wf);
+    vector<vector<double> > fion;
+    valarray<double> sigma(6);
+    double e = ef.energy(true,dwf,false,fion,false,sigma);
+    cout << " ef.energy(): " << e << endl;
     tm.stop();
     cout << " EnergyFunctional:energy: CPU/Real: "
          << tm.cpu() << " / " << tm.real() << endl;

src/testLDAFunctional.C

@@ -23,27 +23,26 @@
 // dExc/da must be 0.911682
 
 #include<iostream>
+#include<vector>
 #include "LDAFunctional.h"
 #include <cassert>
 #include <cmath>
+#include <cstdlib>
 using namespace std;
 
 int main(int argc, char **argv)
 {
-  // use: testxcf alat np
   if ( argc != 3 )
   {
-    cout << " use: testLDAFunctional alat np" << endl;
-    return 0;
+    cout << " use: testLDAFunctional alat n" << endl;
+    return 1;
   }
-  assert(argc==3);
   double a = atof(argv[1]);
   double omega = a*a*a;
   int n = atoi(argv[2]);
   int n3 = n*n*n;
-  double *rh = new double[n3];
-  double *vxc = new double[n3];
-  double *exc = new double[n3];
+  vector<vector<double> > rh(1);
+  rh[0].resize(n3);
   double excsum = 0.0, dxcsum = 0.0;
 
   double rc = 0.1 * a;
@@ -62,8 +61,8 @@ int main(int argc, char **argv)
         double z = ( k * a ) / n - a/2;
         double r2 = x*x + y*y + z*z;
         int ii = i + n * ( j + n * k );
-        rh[ii] = fac * exp( -r2 / (rc*rc) );
-        sum += rh[ii];
+        rh[0][ii] = fac * exp( -r2 / (rc*rc) );
+        sum += rh[0][ii];
       }
     }
   }
@@ -71,19 +70,13 @@ int main(int argc, char **argv)
   // the density should be normalized
   cout << " Integrated density: " << sum << endl;
 
-  LDAFunctional xcf;
-
-  int nspin = 1;
-  xcf.rho = rh;
-  xcf.vxc1 = vxc;
-  xcf.exc = exc;
-
-  xcf.setxc(n3,nspin);
+  LDAFunctional xcf(rh);
+  xcf.setxc();
 
   for ( int i = 0; i < n3; i++ )
-    excsum += rh[i] * exc[i];
+    excsum += xcf.rho[i] * xcf.exc[i];
   for ( int i = 0; i < n3; i++ )
-    dxcsum += rh[i] * ( exc[i] - vxc[i] );
+    dxcsum += xcf.rho[i] * ( xcf.exc[i] - xcf.vxc1[i] );
 
   cout << " Total LDA xc energy: " << excsum * omega / n3 << endl;
 

src/testMatrix.C

@@ -61,6 +61,11 @@ int main(int argc, char **argv)
   ifstream infile(infilename);
 
   assert(argc == 2 || argc == 3);
+  if ( !(argc==2 || argc==3) )
+  {
+    cout << "use: testMatrix inputfile [-check]" << endl;
+    return 1;
+  }
   bool tcheck = false;
   if ( argc == 3 )
   {

src/testSampleReader.C

@@ -45,6 +45,11 @@ int main(int argc, char** argv)
 
     SampleReader s_reader(s->ctxt_);
     bool serial = false;
+    if ( argc != 2 )
+    {
+      cout << "use: testSampleReader {file|URI}" << endl;
+      return 1;
+    }
     const char* filename = argv[1];
 
     try

src/testSlaterDet.C

@@ -38,8 +38,15 @@ int main(int argc, char **argv)
 #endif
   {
     // use: testSlaterDet a0 a1 a2 b0 b1 b2 c0 c1 c2 ecut nst kx ky kz npr npc
+    if ( argc != 17 )
+    {
+      cout <<
+      "use: testSlaterDet a0 a1 a2 b0 b1 b2 c0 c1 c2 ecut nst kx ky kz npr npc"
+      << endl;
+      return 1;
+    }
     double err;
-    assert(argc==17);
+
     D3vector a(atof(argv[1]),atof(argv[2]),atof(argv[3]));
     D3vector b(atof(argv[4]),atof(argv[5]),atof(argv[6]));
     D3vector c(atof(argv[7]),atof(argv[8]),atof(argv[9]));

src/testWavefunction.C

@@ -37,7 +37,13 @@ int main(int argc, char **argv)
   {
     // use:
     // testWavefunction a0 a1 a2 b0 b1 b2 c0 c1 c2 ecut nel nempty nspin nkp
-    assert(argc==15);
+    if ( argc != 15 )
+    {
+      cout <<
+    "use: testWavefunction a0 a1 a2 b0 b1 b2 c0 c1 c2 ecut nel nempty nspin nkp"
+      << endl;
+      return 1;
+    }
     D3vector a(atof(argv[1]),atof(argv[2]),atof(argv[3]));
     D3vector b(atof(argv[4]),atof(argv[5]),atof(argv[6]));
     D3vector c(atof(argv[7]),atof(argv[8]),atof(argv[9]));
@@ -72,6 +78,12 @@ int main(int argc, char **argv)
     cout << " wf.set_nspin: CPU/Real: "
          << tm.cpu() << " / " << tm.real() << endl;
 
+    tm.reset(); tm.start();
+    wf.set_nempty(nempty);
+    tm.stop();
+    cout << " wf.set_nempty: CPU/Real: "
+         << tm.cpu() << " / " << tm.real() << endl;
+
     for ( int ikp = 0; ikp < nkp-1; ikp++ )
     {
       wf.add_kpoint(D3vector((0.5*(ikp+1))/(nkp-1),0,0),1.0);

src/testXCFunctional.C

@@ -29,6 +29,7 @@
 #include "Timer.h"
 #include <cassert>
 #include <cmath>
+#include <cstdlib>
 using namespace std;
 
 int main(int argc, char **argv)

src/testXMLGFPreprocessor.C

@@ -34,7 +34,11 @@ int main(int argc, char** argv)
   // extra scope to ensure that BlacsContext objects get destructed before
   // the MPI_Finalize call
   {
-    assert(argc==4);
+    if ( argc != 4 )
+    {
+      cout << "use: testXMLGFPreprocessor nprow npcol filename" << endl;
+      return 1;
+    }
     const int nr = atoi(argv[1]);
     const int nc = atoi(argv[2]);
     const char* const filename = argv[3];

src/testjacobi.C

@@ -65,7 +65,11 @@ int main(int argc, char **argv)
   //ifstream infile(infilename);
 
   Timer tm;
-  assert(argc==5);
+  if ( argc != 5 )
+  {
+    cout << "use: testjacobi nprow npcol n nb" << endl;
+    return 1;
+  }
   int nprow=atoi(argv[1]);
   int npcol=atoi(argv[2]);
   int m_a=atoi(argv[3]);

src/testjade.C

@@ -118,7 +118,11 @@ int main(int argc, char **argv)
 #endif
 
   Timer tm;
-  assert(argc==5);
+  if ( argc != 5 )
+  {
+    cout << "use: testjade nprow npcol n nb" << endl;
+    return 1;
+  }
   int nprow=atoi(argv[1]);
   int npcol=atoi(argv[2]);
   int m_a=atoi(argv[3]);