[WIP] Next orbital rotation prototype

src/QMCDrivers/WFOpt/QMCCostFunctionBase.cpp

@@ -215,7 +215,13 @@ void QMCCostFunctionBase::reportParameters()
   {
     std::ostringstream vp_filename;
     vp_filename << RootName << ".vp.h5";
-    OptVariables.saveAsHDF(vp_filename.str());
+    hdf_archive hout;
+    OptVariables.saveAsHDF(vp_filename.str(), hout);
+
+    UniqueOptObjRefs opt_obj_refs = Psi.extractOptimizableObjectRefs();
+    for (auto opt_obj : opt_obj_refs)
+      opt_obj.get().saveExtraParameters(hout);
+
 
     char newxml[128];
     sprintf(newxml, "%s.opt.xml", RootName.c_str());

src/QMCHamiltonians/ECPotentialBuilder.cpp

@@ -275,6 +275,9 @@ void ECPotentialBuilder::useXmlFormat(xmlNodePtr cur)
               app_warning() << "NLPP grid randomization is turned off. This setting should only be used for testing." << std::endl;
             ecp.pp_nonloc->set_randomize_grid(!disable_randomize_grid);
             hasNonLocalPot            = true;
+            if (disable_randomize_grid)
+              app_warning() << "NLPP grid randomization is turned off.  This setting should only be used for testing." << std::endl;
+            ecp.pp_nonloc->set_randomize_grid(!disable_randomize_grid);
             nonLocalPot[speciesIndex] = std::move(ecp.pp_nonloc);
           }
           if (ecp.pp_so)

src/QMCHamiltonians/NonLocalECPComponent.cpp

@@ -170,8 +170,9 @@ NonLocalECPComponent::RealType NonLocalECPComponent::calculateProjector(RealType
     psiratio[j] *= sgridweight_m[j];
 
   // Compute radial potential, multiplied by (2l+1) factor.
-  for (int ip = 0; ip < nchannel; ip++)
+  for (int ip = 0; ip < nchannel; ip++) {
     vrad[ip] = nlpp_m[ip]->splint(r) * wgt_angpp_m[ip];
+  }
 
   constexpr RealType czero(0);
   constexpr RealType cone(1);
@@ -191,9 +192,11 @@ NonLocalECPComponent::RealType NonLocalECPComponent::calculateProjector(RealType
       lpolprev    = lpol[l];
     }
 
+
     RealType lsum = 0.0;
-    for (int l = 0; l < nchannel; l++)
+    for (int l = 0; l < nchannel; l++) {
       lsum += vrad[l] * lpol[angpp_m[l]];
+    }
     knot_pots[j] = lsum * std::real(psiratio[j]);
     pairpot += knot_pots[j];
   }

src/QMCHamiltonians/NonLocalECPComponent.h

@@ -142,7 +142,7 @@ class NonLocalECPComponent : public QMCTraits
     sgridweight_m.push_back(weight);
   }
 
-  void set_randomize_grid(bool do_randomize_grid_);
+  void set_randomize_grid(bool do_randomize_grid);
 
   void resize_warrays(int n, int m, int l);
 

src/QMCHamiltonians/NonLocalECPotential.deriv.cpp

@@ -82,7 +82,7 @@ NonLocalECPComponent::RealType NonLocalECPComponent::evaluateValueAndDerivatives
   {
     // Compute ratios with VP
     VP->makeMoves(W, iel, deltaV, true, iat);
-    psi.evaluateDerivRatios(*VP, optvars, psiratio, dratio);
+    psi.evaluateDerivRatios(*VP, W, iel, optvars, psiratio, dratio);
   }
   else
   {
@@ -97,8 +97,9 @@ NonLocalECPComponent::RealType NonLocalECPComponent::evaluateValueAndDerivatives
       //use existing methods
       std::fill(dlogpsi_vp.begin(), dlogpsi_vp.end(), 0.0);
       psi.evaluateDerivativesWF(W, optvars, dlogpsi_vp);
-      for (int v = 0; v < dlogpsi_vp.size(); ++v)
+      for (int v = 0; v < dlogpsi_vp.size(); ++v) {
         dratio(j, v) = dlogpsi_vp[v] - dlogpsi[v];
+      }
 
       W.makeMove(iel, -deltaV[j]);
       psi.calcRatio(W, iel);

src/QMCHamiltonians/tests/CMakeLists.txt

@@ -61,6 +61,9 @@ foreach(fname C.BFD.xml Na.BFD.xml so_ecp_test.xml C.ccECP.xml N.ccECP.xml Be.BF
   maybe_symlink(${qmcpack_SOURCE_DIR}/tests/pseudopotentials_for_tests/${fname} ${UTEST_DIR}/${fname})
 endforeach()
 
+maybe_symlink(${qmcpack_SOURCE_DIR}/tests/solids/hcpBe_1x1x1_pp/Be.BFD.xml ${UTEST_DIR}/Be.BFD.xml)
+maybe_symlink(${qmcpack_SOURCE_DIR}/tests/solids/hcpBe_1x1x1_pp/pwscf.pwscf.h5 ${UTEST_DIR}/hcpBe.pwscf.h5)
+
 foreach(CATEGORY coulomb force ham ewald2d)
   set(UTEST_EXE test_${SRC_DIR}_${CATEGORY})
   set(UTEST_NAME deterministic-unit_${UTEST_EXE})

src/QMCHamiltonians/tests/test_RotatedSPOs_NLPP.cpp

@@ -191,10 +191,10 @@ TEST_CASE("RotatedSPOs SplineR2R hcpBe values multi det", "[wavefunction]")
 
   TrialWaveFunction::mw_evaluateParameterDerivatives(wf_list, p_list, opt_vars, dlogpsi_list, dhpsi_over_psi_list);
 
-  CHECK(dlogpsi_list[0][0] == Approx(dlogpsi[0]));
-  CHECK(dlogpsi_list[0][1] == Approx(dlogpsi[1]));
-  CHECK(dhpsi_over_psi_list[0][0] == Approx(dhpsioverpsi[0]));
-  CHECK(dhpsi_over_psi_list[0][1] == Approx(dhpsioverpsi[1]));
+  CHECK(dlogpsi_list[0][0] == ValueApprox(dlogpsi[0]));
+  CHECK(dlogpsi_list[0][1] == ValueApprox(dlogpsi[1]));
+  CHECK(dhpsi_over_psi_list[0][0] == ValueApprox(dhpsioverpsi[0]));
+  CHECK(dhpsi_over_psi_list[0][1] == ValueApprox(dhpsioverpsi[1]));
 
 
   QMCHamiltonian* h = hf.getH();
@@ -215,8 +215,8 @@ TEST_CASE("RotatedSPOs SplineR2R hcpBe values multi det", "[wavefunction]")
 
   h->evaluateValueAndDerivatives(elec, opt_vars, dlogpsi2, dhpsioverpsi2);
   // Derivative the wavefunction is unchanged by NLPP
-  CHECK(dlogpsi2[0] == Approx(dlogpsi[0]));
-  CHECK(dlogpsi2[1] == Approx(dlogpsi[1]));
+  CHECK(dlogpsi2[0] == ValueApprox(dlogpsi[0]));
+  CHECK(dlogpsi2[1] == ValueApprox(dlogpsi[1]));
 
   // Derivative of H is different with NLPP included
   CHECK(dhpsioverpsi2[0] == ValueApprox(-5.45054261));
@@ -230,11 +230,11 @@ TEST_CASE("RotatedSPOs SplineR2R hcpBe values multi det", "[wavefunction]")
 
   h->mw_evaluateValueAndDerivatives(h_list, wf_list, p_list, opt_vars, dlogpsi_list2, dhpsi_over_psi_list2);
 
-  CHECK(dlogpsi_list2[0][0] == Approx(dlogpsi2[0]));
-  CHECK(dlogpsi_list2[0][1] == Approx(dlogpsi2[1]));
+  CHECK(dlogpsi_list2[0][0] == ValueApprox(dlogpsi2[0]));
+  CHECK(dlogpsi_list2[0][1] == ValueApprox(dlogpsi2[1]));
 
-  CHECK(dhpsi_over_psi_list2[0][0] == Approx(dhpsioverpsi2[0]));
-  CHECK(dhpsi_over_psi_list2[0][1] == Approx(dhpsioverpsi2[1]));
+  CHECK(dhpsi_over_psi_list2[0][0] == ValueApprox(dhpsioverpsi2[0]));
+  CHECK(dhpsi_over_psi_list2[0][1] == ValueApprox(dhpsioverpsi2[1]));
 }
 
 } // namespace qmcplusplus

src/QMCWaveFunctions/BsplineFactory/SplineR2R.cpp

@@ -51,6 +51,20 @@ bool SplineR2R<ST>::write_splines(hdf_archive& h5f)
   return h5f.writeEntry(bigtable, o.str().c_str()); //"spline_0");
 }
 
+template<typename ST>
+void SplineR2R<ST>::storeParamsBeforeRotation()
+{
+  const auto spline_ptr     = SplineInst->getSplinePtr();
+  const auto spl_coefs      = spline_ptr->coefs;
+  const auto coefs_tot_size = spline_ptr->coefs_size;
+  coef_copy                 = std::make_shared<std::vector<RealType>>(coefs_tot_size);
+  for (size_t i = 0; i < coefs_tot_size; i++)
+  {
+    (*coef_copy)[i] = spl_coefs[i];
+  }
+}
+
+
 /*
   ~~ Notes for rotation ~~
   spl_coefs      = Raw pointer of spline coefficients
@@ -87,6 +101,16 @@ void SplineR2R<ST>::applyRotation(const ValueMatrix& rot_mat, bool use_stored_co
   const auto TrueNOrbs      = rot_mat.size1(); // == Nsplines - padding
   assert(OrbitalSetSize >= TrueNOrbs);
 
+  if (!use_stored_copy)
+  {
+    if (!coef_copy)
+      coef_copy = std::make_shared<std::vector<RealType>>(coefs_tot_size);
+    for (size_t i = 0; i < coefs_tot_size; i++)
+    {
+      (*coef_copy)[i] = spl_coefs[i];
+    }
+  }
+
   // Fill top left corner of tmpU with rot_mat
   ValueMatrix tmpU;
   tmpU.resize(Nsplines, Nsplines);
@@ -100,7 +124,7 @@ void SplineR2R<ST>::applyRotation(const ValueMatrix& rot_mat, bool use_stored_co
   }
 
   // Apply rotation the dumb way b/c I can't get BLAS::gemm to work...
-  std::vector<RealType> new_coefs(coefs_tot_size, 0);
+  //std::vector<RealType> new_coefs(coefs_tot_size, 0);
   for (auto i = 0; i < BasisSetSize; i++)
   {
     for (auto j = 0; j < Nsplines; j++)
@@ -110,14 +134,16 @@ void SplineR2R<ST>::applyRotation(const ValueMatrix& rot_mat, bool use_stored_co
       for (auto k = 0; k < Nsplines; k++)
       {
         const auto index = i * Nsplines + k;
-        newval += *(spl_coefs + index) * tmpU[k][j];
+        //newval += *(spl_coefs + index) * tmpU[k][j];
+        newval += *(coef_copy->data() + index) * tmpU[k][j];
       }
-      new_coefs[cur_elem] = newval;
+      //new_coefs[cur_elem] = newval;
+      spl_coefs[cur_elem] = newval;
     }
   }
 
   // Update the coefs
-  std::copy(new_coefs.begin(), new_coefs.end(), spl_coefs);
+  //std::copy(new_coefs.begin(), new_coefs.end(), spl_coefs);
 
   /*
     // Here is my attempt to use gemm but it doesn't work...

src/QMCWaveFunctions/BsplineFactory/SplineR2R.h

@@ -58,6 +58,8 @@ class SplineR2R : public BsplineSet
   ///multi bspline set
   std::shared_ptr<MultiBspline<ST>> SplineInst;
 
+  // Copy of original splines for orbital rotation
+  std::shared_ptr<std::vector<RealType>> coef_copy;
   ///thread private ratios for reduction when using nested threading, numVP x numThread
   Matrix<TT> ratios_private;
 
@@ -83,6 +85,8 @@ class SplineR2R : public BsplineSet
 
   std::unique_ptr<SPOSet> makeClone() const override { return std::make_unique<SplineR2R>(*this); }
 
+
+  void storeParamsBeforeRotation() override;
   /* 
      Implements orbital rotations via [1,2]. 
      Should be called by RotatedSPOs::apply_rotation()

src/QMCWaveFunctions/Fermion/DiracDeterminant.cpp

@@ -456,6 +456,21 @@ void DiracDeterminant<DU_TYPE>::mw_evaluateRatios(const RefVectorWithLeader<Wave
   }
 }
 
+template<typename DU_TYPE>
+void DiracDeterminant<DU_TYPE>::evaluateDerivRatios(const VirtualParticleSet& VP,
+                                                    ParticleSet& P,
+                                                    int iel,
+                                                    const opt_variables_type& optvars,
+                                                    std::vector<ValueType>& ratios,
+                                                    Matrix<ValueType>& dratios)
+{
+  const int WorkingIndex = VP.refPtcl - FirstIndex;
+  assert(WorkingIndex >= 0);
+  std::copy_n(psiM[WorkingIndex], invRow.size(), invRow.data());
+  Phi->evaluateDerivRatios(VP, P, iel, optvars, psiV, invRow, ratios, dratios, FirstIndex, LastIndex);
+}
+
+
 template<typename DU_TYPE>
 void DiracDeterminant<DU_TYPE>::evaluateRatiosAlltoOne(ParticleSet& P, std::vector<ValueType>& ratios)
 {
@@ -673,6 +688,14 @@ void DiracDeterminant<DU_TYPE>::evaluateDerivatives(ParticleSet& P,
   Phi->evaluateDerivatives(P, active, dlogpsi, dhpsioverpsi, FirstIndex, LastIndex);
 }
 
+template<typename DU_TYPE>
+void DiracDeterminant<DU_TYPE>::evaluateDerivativesWF(ParticleSet& P,
+                                                      const opt_variables_type& active,
+                                                      Vector<ValueType>& dlogpsi)
+{
+  Phi->evaluateDerivativesWF(P, active, dlogpsi, FirstIndex, LastIndex);
+}
+
 template<typename DU_TYPE>
 std::unique_ptr<DiracDeterminantBase> DiracDeterminant<DU_TYPE>::makeCopy(std::unique_ptr<SPOSet>&& spo) const
 {

src/QMCWaveFunctions/Fermion/DiracDeterminant.h

@@ -77,6 +77,9 @@ class DiracDeterminant : public DiracDeterminantBase
                            Vector<ValueType>& dlogpsi,
                            Vector<ValueType>& dhpsioverpsi) override;
 
+  void evaluateDerivativesWF(ParticleSet& P, const opt_variables_type& optvars, Vector<ValueType>& dlogpsi) override;
+
+
   void registerData(ParticleSet& P, WFBufferType& buf) override;
 
   void updateAfterSweep(const ParticleSet& P, ParticleSet::ParticleGradient& G, ParticleSet::ParticleLaplacian& L);
@@ -109,6 +112,14 @@ class DiracDeterminant : public DiracDeterminantBase
                          const RefVectorWithLeader<const VirtualParticleSet>& vp_list,
                          std::vector<std::vector<ValueType>>& ratios) const override;
 
+  void evaluateDerivRatios(const VirtualParticleSet& VP,
+                           ParticleSet& P,
+                           int iel,
+                           const opt_variables_type& optvars,
+                           std::vector<ValueType>& ratios,
+                           Matrix<ValueType>& dratios) override;
+
+
   PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat) override;
 
   PsiValueType ratioGradWithSpin(ParticleSet& P, int iat, GradType& grad_iat, ComplexType& spingrad) final;

src/QMCWaveFunctions/Fermion/MultiDiracDeterminant.cpp

@@ -787,6 +787,7 @@ void MultiDiracDeterminant::buildOptVariables(std::vector<size_t>& C2node)
 
   // create active rotation parameter indices
   std::vector<std::pair<int, int>> m_act_rot_inds;
+  std::vector<std::pair<int, int>> other_rot_inds;
 
   for (int i = 0; i < nmo; i++)
     for (int j = i + 1; j < nmo; j++)
@@ -802,10 +803,21 @@ void MultiDiracDeterminant::buildOptVariables(std::vector<size_t>& C2node)
                 int,
                 int>(i,
                      j)); // orbital rotation parameter accepted as long as rotation isn't core-core or virtual-virtual
+      } else {
+        other_rot_inds.push_back(std::pair<int,int>(i,j));
       }
     }
 
-  Phi->buildOptVariables(m_act_rot_inds);
+  std::vector<std::pair<int, int>> full_rot_inds;
+  // copy the adjustable rotations first
+  full_rot_inds = m_act_rot_inds;
+  // add the other rotations later
+  full_rot_inds = m_act_rot_inds;
+  for (int i = 0; i < other_rot_inds.size(); i++) {
+    full_rot_inds.push_back(other_rot_inds[i]);
+  }
+
+  Phi->buildOptVariables(m_act_rot_inds, full_rot_inds);
 }
 
 int MultiDiracDeterminant::build_occ_vec(const OffloadVector<int>& data,

src/QMCWaveFunctions/Fermion/MultiSlaterDetTableMethod.cpp

@@ -1016,6 +1016,8 @@ void MultiSlaterDetTableMethod::evaluateDerivativesMSD(const PsiValueType& multi
 }
 
 void MultiSlaterDetTableMethod::evaluateDerivRatios(const VirtualParticleSet& VP,
+                                                    ParticleSet& P,
+                                                    int iel,
                                                     const opt_variables_type& optvars,
                                                     std::vector<ValueType>& ratios,
                                                     Matrix<ValueType>& dratios)

src/QMCWaveFunctions/Fermion/MultiSlaterDetTableMethod.h

@@ -184,11 +184,11 @@ class MultiSlaterDetTableMethod : public WaveFunctionComponent, public Optimizab
                            Vector<ValueType>& dlogpsi,
                            Vector<ValueType>& dhpsioverpsi) override;
 
-  void evaluateDerivativesWF(ParticleSet& P,
-                             const opt_variables_type& optvars,
-                             Vector<ValueType>& dlogpsi) override;
+  void evaluateDerivativesWF(ParticleSet& P, const opt_variables_type& optvars, Vector<ValueType>& dlogpsi) override;
 
   void evaluateDerivRatios(const VirtualParticleSet& VP,
+                           ParticleSet& P,
+                           int iel,
                            const opt_variables_type& optvars,
                            std::vector<ValueType>& ratios,
                            Matrix<ValueType>& dratios) override;
@@ -265,9 +265,7 @@ class MultiSlaterDetTableMethod : public WaveFunctionComponent, public Optimizab
    * @param dlogpsi saved derivatives
    * @param det_id provide this argument to affect determinant group id for virtual moves
    */
-  void evaluateDerivativesMSD(const PsiValueType& multi_det_to_ref,
-                              Vector<ValueType>& dlogpsi,
-                              int det_id = -1) const;
+  void evaluateDerivativesMSD(const PsiValueType& multi_det_to_ref, Vector<ValueType>& dlogpsi, int det_id = -1) const;
 
   /// determinant collection
   std::vector<std::unique_ptr<MultiDiracDeterminant>> Dets;

src/QMCWaveFunctions/Fermion/SlaterDet.cpp

@@ -88,6 +88,17 @@ void SlaterDet::evaluateRatiosAlltoOne(ParticleSet& P, std::vector<ValueType>& r
     Dets[i]->evaluateRatiosAlltoOne(P, ratios);
 }
 
+void SlaterDet::evaluateDerivRatios(const VirtualParticleSet& VP,
+                                    ParticleSet& P,
+                                    int iel,
+                                    const opt_variables_type& optvars,
+                                    std::vector<ValueType>& ratios,
+                                    Matrix<ValueType>& dratios)
+{
+  return Dets[getDetID(VP.refPtcl)]->evaluateDerivRatios(VP, P, iel, optvars, ratios, dratios);
+}
+
+
 SlaterDet::LogValueType SlaterDet::evaluateLog(const ParticleSet& P,
                                                ParticleSet::ParticleGradient& G,
                                                ParticleSet::ParticleLaplacian& L)

src/QMCWaveFunctions/Fermion/SlaterDet.h

@@ -109,6 +109,14 @@ class SlaterDet : public WaveFunctionComponent
     return Dets[getDetID(VP.refPtcl)]->evaluateRatios(VP, ratios);
   }
 
+  void evaluateDerivRatios(const VirtualParticleSet& VP,
+                           ParticleSet& P,
+                           int iel,
+                           const opt_variables_type& optvars,
+                           std::vector<ValueType>& ratios,
+                           Matrix<ValueType>& dratios) override;
+
+
   inline void mw_evaluateRatios(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
                                 const RefVectorWithLeader<const VirtualParticleSet>& vp_list,
                                 std::vector<std::vector<ValueType>>& ratios) const override

src/QMCWaveFunctions/Jastrow/J1OrbitalSoA.h

@@ -561,6 +561,8 @@ class J1OrbitalSoA : public WaveFunctionComponent
   /**@} */
 
   void evaluateDerivRatios(const VirtualParticleSet& VP,
+                           ParticleSet& P,
+                           int iel,
                            const opt_variables_type& optvars,
                            std::vector<ValueType>& ratios,
                            Matrix<ValueType>& dratios) override

src/QMCWaveFunctions/Jastrow/JeeIOrbitalSoA.h

@@ -948,6 +948,8 @@ class JeeIOrbitalSoA : public WaveFunctionComponent
   }
 
   void evaluateDerivRatios(const VirtualParticleSet& VP,
+                           ParticleSet& P,
+                           int iel,
                            const opt_variables_type& optvars,
                            std::vector<ValueType>& ratios,
                            Matrix<ValueType>& dratios) override