Merge branch 'develop' into nonlocaloutput

src/Estimators/MomentumDistribution.cpp

@@ -85,9 +85,9 @@ MomentumDistribution::MomentumDistribution(MomentumDistributionInput&& mdi,
       for (int k = -kgrid; k < (kgrid + 1); k++)
       {
         PosType ikpt, kpt;
-        ikpt[0] = i - twist[0];
-        ikpt[1] = j - twist[1];
-        ikpt[2] = k - twist[2];
+        ikpt[0] = i + twist[0];
+        ikpt[1] = j + twist[1];
+        ikpt[2] = k + twist[2];
         //convert to Cartesian: note that 2Pi is multiplied
         kpt               = Lattice.k_cart(ikpt);
         bool not_recorded = true;

src/QMCHamiltonians/MomentumEstimator.cpp

@@ -214,9 +214,9 @@ bool MomentumEstimator::putSpecial(xmlNodePtr cur, ParticleSet& elns, bool rootN
       for (int k = -kgrid; k < (kgrid + 1); k++)
       {
         PosType ikpt, kpt;
-        ikpt[0] = i - twist[0];
-        ikpt[1] = j - twist[1];
-        ikpt[2] = k - twist[2];
+        ikpt[0] = i + twist[0];
+        ikpt[1] = j + twist[1];
+        ikpt[2] = k + twist[2];
         //convert to Cartesian: note that 2Pi is multiplied
         kpt               = lattice_.k_cart(ikpt);
         bool not_recorded = true;

src/QMCWaveFunctions/BsplineFactory/BsplineReaderBase.h

@@ -113,7 +113,7 @@ struct BsplineReaderBase
     for (int iorb = 0; iorb < N; iorb++)
     {
       int ti                       = cur_bands[iorb].TwistIndex;
-      bspline->kPoints[iorb]       = mybuilder->PrimCell.k_cart(mybuilder->TwistAngles[ti]); //twist);
+      bspline->kPoints[iorb]       = mybuilder->PrimCell.k_cart(-mybuilder->TwistAngles[ti]);
       bspline->MakeTwoCopies[iorb] = (num < (numOrbs - 1)) && cur_bands[iorb].MakeTwoCopies;
       num += bspline->MakeTwoCopies[iorb] ? 2 : 1;
     }
@@ -125,7 +125,6 @@ struct BsplineReaderBase
     if (!bspline->is_complex)
     {
       //no k-point folding, single special k point (G, L ...)
-      //TinyVector<double,3> twist0 = mybuilder->TwistAngles[cur_bands[0].TwistIndex];
       TinyVector<double, 3> twist0 = mybuilder->TwistAngles[bandgroup.TwistIndex];
       for (int i = 0; i < 3; i++)
         if (bconds[i] && ((std::abs(std::abs(twist0[i]) - 0.5) < 1.0e-8)))
@@ -191,7 +190,7 @@ struct BsplineReaderBase
 
   /** export the MultiSpline to the old class EinsplineSetExtended for the GPU calculation*/
   virtual std::unique_ptr<multi_UBspline_3d_z> export_MultiSplineComplexDouble() = 0;
-  virtual std::unique_ptr<multi_UBspline_3d_d> export_MultiSplineDouble() = 0;
+  virtual std::unique_ptr<multi_UBspline_3d_d> export_MultiSplineDouble()        = 0;
 };
 
 } // namespace qmcplusplus

src/QMCWaveFunctions/BsplineFactory/BsplineSet.h

@@ -47,7 +47,10 @@ class BsplineSet : public SPOSet
   TinyVector<int, D> HalfG;
   ///flags to unpack sin/cos
   std::vector<bool> MakeTwoCopies;
-  ///kpoints for each unique orbitals
+  /** kpoints for each unique orbitals.
+   * Note: for historic reason, this sign is opposite to what was used in DFT when orbitals were generated.
+   * Changing the sign requires updating all the evaluation code.
+   */
   std::vector<SPOSet::PosType> kPoints;
   ///remap splines to orbitals
   aligned_vector<int> BandIndexMap;

src/QMCWaveFunctions/EinsplineSet.h

@@ -262,7 +262,10 @@ class EinsplineSetExtended : public EinsplineSet
 
   // True if we should unpack this orbital into two copies
   std::vector<bool> MakeTwoCopies;
-  // k-points for each orbital
+  /** kpoints for each unique orbitals.
+   * Note: for historic reason, this sign is opposite to what was used in DFT when orbitals were generated.
+   * Changing the sign requires updating all the evaluation code.
+   */
   Vector<TinyVector<double, OHMMS_DIM>> kPoints;
 
   ///////////////////

src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp

@@ -633,124 +633,6 @@ void EinsplineSetBuilder::AnalyzeTwists2()
 }
 
 
-// This function analyzes the twist vectors to see if they lay on a
-// valid k-point mesh.  It flags errors an aborts if they do not.
-// As a side-effect, it sets up TwistMap, which maps [ix,iy,iz] into
-// a single integer twist index.
-/* seems legacy. Ye Luo
-void
-EinsplineSetBuilder::AnalyzeTwists()
-{
-  PosType minTwist(TwistAngles[0]), maxTwist(TwistAngles[0]);
-  for (int ti=0; ti<NumTwists; ti++)
-    for (int i=0; i<3; i++)
-    {
-      minTwist[i] = std::min(TwistAngles[ti][i], minTwist[i]);
-      maxTwist[i] = std::max(TwistAngles[ti][i], maxTwist[i]);
-    }
-  // The difference between maxTwist and minTwist should be of the
-  // form (n-1)/n.  Therefore, we determine n by
-  PosType nf;
-  nf[0] = -1.0/((maxTwist[0]-minTwist[0]) -1.0);
-  nf[1] = -1.0/((maxTwist[1]-minTwist[1]) -1.0);
-  nf[2] = -1.0/((maxTwist[2]-minTwist[2]) -1.0);
-  bool meshOK = true;
-  // Make sure they are close to integers
-  meshOK = meshOK && (std::abs(nf[0] - round(nf[0]))<1.0e-6);
-  meshOK = meshOK && (std::abs(nf[1] - round(nf[1]))<1.0e-6);
-  meshOK = meshOK && (std::abs(nf[2] - round(nf[2]))<1.0e-6);
-  if (!meshOK)
-  {
-    app_error() << "It appears that the twist angles in file "
-                << H5FileName << " do not form a valid mesh.  Aborting.\n";
-    APP_ABORT("EinsplineSetBuilder::AnalyzeTwists()");
-  }
-  TinyVector<int,3> n((int)round(nf[0]), (int)round(nf[1]), (int)round(nf[2]));
-  TwistMesh = n;
-  // Now, make sure we have all the k-points in the lattice
-  PosType twist;
-  for (int ix=0; ix<n[0]; ix++)
-    for (int iy=0; iy<n[1]; iy++)
-      for (int iz=0; iz<n[2]; iz++)
-      {
-        twist[0] =
-          minTwist[0] + (double)ix/(double)(n[0]-1)*(maxTwist[0]-minTwist[0]);
-        twist[1] =
-          minTwist[1] + (double)iy/(double)(n[1]-1)*(maxTwist[1]-minTwist[1]);
-        twist[2] =
-          minTwist[2] + (double)iz/(double)(n[2]-1)*(maxTwist[2]-minTwist[2]);
-        bool twistFound = false;
-        for (int ti=0; ti<NumTwists; ti++)
-        {
-          PosType diff = TwistAngles[ti]-twist;
-          if (dot(diff,diff)<1.0e-8)
-          {
-            twistFound = true;
-            TinyVector<int,3> tindex (ix, iy, iz);
-            TwistMap[tindex] = ti;
-          }
-        }
-        if (!twistFound)
-        {
-          fprintf (stderr, "Missing twist vector (%8.4f, %8.4f, %8.4f) "
-                   "in CheckkPointMesh.\n", twist[0], twist[1], twist[2]);
-          abort();
-        }
-      }
-  // If we got this far, we have a valid twist mesh.  Now check to
-  // see if the mesh is commensurate with the tiling factor
-  if (((TwistMesh[0] % TileFactor[0]) != 0) ||
-      ((TwistMesh[1] % TileFactor[1]) != 0) ||
-      ((TwistMesh[2] % TileFactor[2]) != 0))
-  {
-    app_error() << "The tiling factor, "
-                << TileFactor[0] << "x" << TileFactor[1] << "x" << TileFactor[2]
-                << " is not commensurate with the k-point mesh, "
-                << TwistMesh[0] << "x" << TwistMesh[1] << "x" << TwistMesh[2] << ".\n";
-    abort();
-  }
-  TinyVector<int,3> untiledMesh (TwistMesh[0]/TileFactor[0],
-                                 TwistMesh[1]/TileFactor[1],
-                                 TwistMesh[2]/TileFactor[2]);
-  // Finally, let's decide which twist vectors we're supposed to
-  // read
-  fprintf (stderr, "  After untiling by %dx%dx%d, we are left with a %dx%dx%d k-point mesh.\n",
-           TileFactor[0], TileFactor[1], TileFactor[2],
-           untiledMesh[0], untiledMesh[1], untiledMesh[2]);
-  TinyVector<int,3> offset;
-  offset[0] = TwistNum/(untiledMesh[2]*untiledMesh[1]);
-  offset[1] = (TwistNum%(untiledMesh[2]*untiledMesh[1])) / untiledMesh[1];
-  offset[2] = (TwistNum%(untiledMesh[2]*untiledMesh[1])) % untiledMesh[1];
-//     std::map<TinyVector<int,3>, int>::iterator iter;
-//     for (iter = TwistMap.begin(); iter!=TwistMap.end(); iter++)
-//       std::cerr << "TwistMap = " << (*iter).first
-// 	   << ", " << (*iter).second << std::endl;
-  app_log() << "  Including twist vectors:\n";
-  UseTwists.clear();
-  for (int tx=0; tx<TileFactor[0]; tx++)
-    for (int ty=0; ty<TileFactor[1]; ty++)
-      for (int tz=0; tz<TileFactor[2]; tz++)
-      {
-        TinyVector<int,3> tIndex;
-        tIndex = offset;
-        tIndex[0] += tx*untiledMesh[0];
-        tIndex[1] += ty*untiledMesh[1];
-        tIndex[2] += tz*untiledMesh[2];
-        UseTwists.push_back(tIndex);
-        int ti = TwistMap[tIndex];
-        app_log() << "tIndex = (" << tIndex[0] << ", " << tIndex[1] << ", "
-                  << tIndex[2] << ")\n";
-        // fprintf (stderr, "tIndex = (%d, %d, %d)  ti = %d\n",
-        // 	   tIndex[0], tIndex[1], tIndex[2], ti);
-        char buff[100];
-        snprintf (buff, 100, "    (%6.3f %6.3f %6.3f)\n",
-                  TwistAngles[ti][0], TwistAngles[ti][1], TwistAngles[ti][2]);
-        app_log() << buff;
-      }
-}
-*/
-
-
 void EinsplineSetBuilder::OccupyBands(int spin, int sortBands, int numOrbs, bool skipChecks)
 {
   if (myComm->rank() != 0)