Update RotatedSPOsT with mw

.github/workflows/ci-github-actions.yaml

@@ -5,10 +5,12 @@ on:
     branches:
       - develop
       - main
+      - ref-add-SPOSetT
   pull_request:
     branches:
       - develop
       - main
+      - ref-add-SPOSetT
 
 jobs:
   linux:

src/QMCWaveFunctions/BasisSetBase.h

@@ -135,9 +135,8 @@ struct SoaBasisSetBase
   using vgl_type          = VectorSoaContainer<T, OHMMS_DIM + 2>;
   using vgh_type          = VectorSoaContainer<T, 10>;
   using vghgh_type        = VectorSoaContainer<T, 20>;
-  using ValueType         = QMCTraits::ValueType;
-  using OffloadMWVGLArray = Array<ValueType, 3, OffloadPinnedAllocator<ValueType>>; // [VGL, walker, Orbs]
-  using OffloadMWVArray   = Array<ValueType, 2, OffloadPinnedAllocator<ValueType>>; // [walker, Orbs]
+  using OffloadMWVGLArray = Array<T, 3, OffloadPinnedAllocator<T>>; // [VGL, walker, Orbs]
+  using OffloadMWVArray   = Array<T, 2, OffloadPinnedAllocator<T>>; // [walker, Orbs]
 
   ///size of the basis set
   int BasisSetSize;

src/QMCWaveFunctions/BasisSetBaseT.h

@@ -0,0 +1,222 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source
+// License. See LICENSE file in top directory for details.
+//
+// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+//
+// File developed by: Ken Esler, [email protected], University of Illinois at
+// Urbana-Champaign
+//                    Miguel Morales, [email protected], Lawrence Livermore
+//                    National Laboratory Jeremy McMinnis, [email protected],
+//                    University of Illinois at Urbana-Champaign Jaron T.
+//                    Krogel, [email protected], Oak Ridge National Laboratory
+//                    Jeongnim Kim, [email protected], University of
+//                    Illinois at Urbana-Champaign Mark A. Berrill,
+//                    [email protected], Oak Ridge National Laboratory
+//
+// File created by: Jeongnim Kim, [email protected], University of Illinois
+// at Urbana-Champaign
+//////////////////////////////////////////////////////////////////////////////////////
+
+#ifndef QMCPLUSPLUS_BASISSETBASET_H
+#define QMCPLUSPLUS_BASISSETBASET_H
+
+#include "OMPTarget/OffloadAlignedAllocators.hpp"
+#include "Particle/ParticleSetT.h"
+#include "QMCWaveFunctions/OrbitalSetTraits.h"
+
+namespace qmcplusplus
+{
+/** base class for a basis set
+ *
+ * Define a common storage for the derived classes and
+ * provides  a minimal set of interfaces to get/set BasisSetSize.
+ */
+template <typename T>
+struct BasisSetBaseT : public OrbitalSetTraits<T>
+{
+    enum
+    {
+        MAXINDEX = 2 + OHMMS_DIM
+    };
+    using RealType = typename OrbitalSetTraits<T>::RealType;
+    using ValueType = typename OrbitalSetTraits<T>::ValueType;
+    using IndexType = typename OrbitalSetTraits<T>::IndexType;
+    using HessType = typename OrbitalSetTraits<T>::HessType;
+    using IndexVector = typename OrbitalSetTraits<T>::IndexVector;
+    using ValueVector = typename OrbitalSetTraits<T>::ValueVector;
+    using ValueMatrix = typename OrbitalSetTraits<T>::ValueMatrix;
+    using GradVector = typename OrbitalSetTraits<T>::GradVector;
+    using GradMatrix = typename OrbitalSetTraits<T>::GradMatrix;
+    using HessVector = typename OrbitalSetTraits<T>::HessVector;
+    using HessMatrix = typename OrbitalSetTraits<T>::HessMatrix;
+    using GGGType = TinyVector<HessType, OHMMS_DIM>;
+    using GGGVector = Vector<GGGType>;
+    using GGGMatrix = Matrix<GGGType>;
+
+    /// size of the basis set
+    IndexType BasisSetSize;
+    /// index of the particle
+    IndexType ActivePtcl;
+    /// counter to keep track
+    unsigned long Counter;
+    /// phi[i] the value of the i-th basis set
+    ValueVector Phi;
+    /// dphi[i] the gradient of the i-th basis set
+    GradVector dPhi;
+    /// d2phi[i] the laplacian of the i-th basis set
+    ValueVector d2Phi;
+    /// grad_grad_Phi[i] the full hessian of the i-th basis set
+    HessVector grad_grad_Phi;
+    /// grad_grad_grad_Phi the full hessian of the i-th basis set
+    GGGVector grad_grad_grad_Phi;
+    /// container to store value, laplacian and gradient
+    ValueMatrix Temp;
+
+    ValueMatrix Y;
+    GradMatrix dY;
+    ValueMatrix d2Y;
+
+    /// default constructor
+    BasisSetBaseT() : BasisSetSize(0), ActivePtcl(-1), Counter(0)
+    {
+    }
+    /// virtual destructor
+    virtual ~BasisSetBaseT()
+    {
+    }
+    /** resize the container */
+    void
+    resize(int ntargets)
+    {
+        if (BasisSetSize) {
+            Phi.resize(BasisSetSize);
+            dPhi.resize(BasisSetSize);
+            d2Phi.resize(BasisSetSize);
+            grad_grad_Phi.resize(BasisSetSize);
+            grad_grad_grad_Phi.resize(BasisSetSize);
+            Temp.resize(BasisSetSize, MAXINDEX);
+            Y.resize(ntargets, BasisSetSize);
+            dY.resize(ntargets, BasisSetSize);
+            d2Y.resize(ntargets, BasisSetSize);
+        }
+        else {
+            app_error() << "  BasisSetBase::BasisSetSize == 0" << std::endl;
+        }
+    }
+
+    /// clone the basis set
+    virtual BasisSetBaseT*
+    makeClone() const = 0;
+    /** return the basis set size */
+    inline IndexType
+    getBasisSetSize() const
+    {
+        return BasisSetSize;
+    }
+
+    /// resize the basis set
+    virtual void
+    setBasisSetSize(int nbs) = 0;
+
+    virtual void
+    evaluateWithHessian(const ParticleSetT<T>& P, int iat) = 0;
+    virtual void
+    evaluateWithThirdDeriv(const ParticleSetT<T>& P, int iat) = 0;
+    virtual void
+    evaluateThirdDerivOnly(const ParticleSetT<T>& P, int iat) = 0;
+    virtual void
+    evaluateForWalkerMove(const ParticleSetT<T>& P) = 0;
+    virtual void
+    evaluateForWalkerMove(const ParticleSetT<T>& P, int iat) = 0;
+    virtual void
+    evaluateForPtclMove(const ParticleSetT<T>& P, int iat) = 0;
+    virtual void
+    evaluateAllForPtclMove(const ParticleSetT<T>& P, int iat) = 0;
+    virtual void
+    evaluateForPtclMoveWithHessian(const ParticleSetT<T>& P, int iat) = 0;
+};
+
+/** Base for real basis set
+ *
+ * Equivalent to BasisSetBase with minimum requirements
+ * Used by LCAO
+ */
+template <typename T>
+struct SoaBasisSetBaseT
+{
+    using value_type = T;
+    using vgl_type = VectorSoaContainer<T, OHMMS_DIM + 2>;
+    using vgh_type = VectorSoaContainer<T, 10>;
+    using vghgh_type = VectorSoaContainer<T, 20>;
+    using OffloadMWVGLArray =
+        Array<T, 3, OffloadPinnedAllocator<T>>; // [VGL, walker, Orbs]
+    using OffloadMWVArray =
+        Array<T, 2, OffloadPinnedAllocator<T>>; // [walker, Orbs]
+
+    /// size of the basis set
+    int BasisSetSize;
+
+    virtual ~SoaBasisSetBaseT() = default;
+    inline int
+    getBasisSetSize()
+    {
+        return BasisSetSize;
+    }
+
+    virtual SoaBasisSetBaseT<T>*
+    makeClone() const = 0;
+    virtual void
+    setBasisSetSize(int nbs) = 0;
+
+    // Evaluates value, gradient, and laplacian for electron "iat".  Parks them
+    // into a temporary data structure "vgl".
+    virtual void
+    evaluateVGL(const ParticleSetT<T>& P, int iat, vgl_type& vgl) = 0;
+    // Evaluates value, gradient, and laplacian for electron "iat".  places them
+    // in a offload array for batched code.
+    virtual void
+    mw_evaluateVGL(const RefVectorWithLeader<ParticleSetT<T>>& P_list, int iat,
+        OffloadMWVGLArray& vgl) = 0;
+    // Evaluates value for electron "iat".  places it in a offload array for
+    // batched code.
+    virtual void
+    mw_evaluateValue(const RefVectorWithLeader<ParticleSetT<T>>& P_list,
+        int iat, OffloadMWVArray& v) = 0;
+    // Evaluates value, gradient, and Hessian for electron "iat".  Parks them
+    // into a temporary data structure "vgh".
+    virtual void
+    evaluateVGH(const ParticleSetT<T>& P, int iat, vgh_type& vgh) = 0;
+    // Evaluates value, gradient, and Hessian, and Gradient Hessian for electron
+    // "iat".  Parks them into a temporary data structure "vghgh".
+    virtual void
+    evaluateVGHGH(const ParticleSetT<T>& P, int iat, vghgh_type& vghgh) = 0;
+    // Evaluates the x,y, and z components of ionic gradient associated with
+    // "jion" of value.  Parks the raw data into "vgl" container.
+    virtual void
+    evaluateGradSourceV(const ParticleSetT<T>& P, int iat,
+        const ParticleSetT<T>& ions, int jion, vgl_type& vgl) = 0;
+    // Evaluates the x,y, and z components of ionic gradient associated with
+    // "jion" value, gradient, and laplacian.
+    //     Parks the raw data into "vghgh" container.
+    virtual void
+    evaluateGradSourceVGL(const ParticleSetT<T>& P, int iat,
+        const ParticleSetT<T>& ions, int jion, vghgh_type& vghgh) = 0;
+    virtual void
+    evaluateV(const ParticleSetT<T>& P, int iat, value_type* restrict vals) = 0;
+    virtual bool
+    is_S_orbital(int mo_idx, int ao_idx)
+    {
+        return false;
+    }
+
+    /// Determine which orbitals are S-type.  Used for cusp correction.
+    virtual void
+    queryOrbitalsForSType(const std::vector<bool>& corrCenter,
+        std::vector<bool>& is_s_orbital) const
+    {
+    }
+};
+
+} // namespace qmcplusplus
+#endif