Implement CompositeSPOSetT class

src/QMCWaveFunctions/CMakeLists.txt

@@ -35,6 +35,7 @@ set(WFBASE_SRCS
     SPOSet.cpp
     SPOSetT.cpp
     CompositeSPOSet.cpp
+    CompositeSPOSetT.cpp
     HarmonicOscillator/SHOSet.cpp
     HarmonicOscillator/SHOSetT.cpp
     HarmonicOscillator/SHOSetBuilder.cpp

src/QMCWaveFunctions/CompositeSPOSetT.cpp

@@ -0,0 +1,193 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// 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: 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
+//////////////////////////////////////////////////////////////////////////////////////
+
+#include "CompositeSPOSetT.h"
+
+#include "OhmmsData/AttributeSet.h"
+#include "QMCWaveFunctions/SPOSetBuilderFactory.h"
+#include "Utilities/IteratorUtility.h"
+
+#include <algorithm>
+
+namespace qmcplusplus
+{
+namespace MatrixOperators
+{
+/** copy a small matrix (N, M1) to a big matrix (N, M2), M2>M1
+ * @param small input matrix
+ * @param big outout matrix
+ * @param offset_c column offset
+ *
+ * @todo smater and more efficient matrix, move up for others
+ * The columns [0,M1) are inserted into [offset_c,offset_c+M1).
+ */
+template <typename MAT1, typename MAT2>
+inline void
+insert_columns(const MAT1& small, MAT2& big, int offset_c)
+{
+	const int c = small.cols();
+	for (int i = 0; i < small.rows(); ++i)
+		std::copy(small[i], small[i] + c, big[i] + offset_c);
+}
+} // namespace MatrixOperators
+
+template <typename T>
+CompositeSPOSetT<T>::CompositeSPOSetT(const std::string& my_name) :
+	SPOSetT<T>(my_name)
+{
+	this->OrbitalSetSize = 0;
+	component_offsets.reserve(4);
+}
+
+template <typename T>
+CompositeSPOSetT<T>::CompositeSPOSetT(const CompositeSPOSetT<T>& other) :
+	SPOSetT<T>(other)
+{
+	for (auto& element : other.components) {
+		this->add(element->makeClone());
+	}
+}
+
+template <typename T>
+CompositeSPOSetT<T>::~CompositeSPOSetT() = default;
+
+template <typename T>
+void
+CompositeSPOSetT<T>::add(std::unique_ptr<SPOSetT<T>> component)
+{
+	if (components.empty())
+		component_offsets.push_back(0); // add 0
+
+	int norbs = component->size();
+	components.push_back(std::move(component));
+	component_values.emplace_back(norbs);
+	component_gradients.emplace_back(norbs);
+	component_laplacians.emplace_back(norbs);
+
+	this->OrbitalSetSize += norbs;
+	component_offsets.push_back(this->OrbitalSetSize);
+}
+
+template <typename T>
+void
+CompositeSPOSetT<T>::report()
+{
+	app_log() << "CompositeSPOSetT" << std::endl;
+	app_log() << "  ncomponents = " << components.size() << std::endl;
+	app_log() << "  components" << std::endl;
+	for (int i = 0; i < components.size(); ++i) {
+		app_log() << "    " << i << std::endl;
+		components[i]->basic_report("      ");
+	}
+}
+
+template <typename T>
+std::unique_ptr<SPOSetT<T>>
+CompositeSPOSetT<T>::makeClone() const
+{
+	return std::make_unique<CompositeSPOSetT<T>>(*this);
+}
+
+template <typename T>
+void
+CompositeSPOSetT<T>::evaluateValue(
+	const ParticleSet& P, int iat, ValueVector& psi)
+{
+	int n = 0;
+	for (int c = 0; c < components.size(); ++c) {
+		SPOSetT<T>& component = *components[c];
+		ValueVector& values = component_values[c];
+		component.evaluateValue(P, iat, values);
+		std::copy(values.begin(), values.end(), psi.begin() + n);
+		n += component.size();
+	}
+}
+
+template <typename T>
+void
+CompositeSPOSetT<T>::evaluateVGL(const ParticleSet& P, int iat,
+	ValueVector& psi, GradVector& dpsi, ValueVector& d2psi)
+{
+	int n = 0;
+	for (int c = 0; c < components.size(); ++c) {
+		SPOSetT<T>& component = *components[c];
+		ValueVector& values = component_values[c];
+		GradVector& gradients = component_gradients[c];
+		ValueVector& laplacians = component_laplacians[c];
+		component.evaluateVGL(P, iat, values, gradients, laplacians);
+		std::copy(values.begin(), values.end(), psi.begin() + n);
+		std::copy(gradients.begin(), gradients.end(), dpsi.begin() + n);
+		std::copy(laplacians.begin(), laplacians.end(), d2psi.begin() + n);
+		n += component.size();
+	}
+}
+
+template <typename T>
+void
+CompositeSPOSetT<T>::evaluate_notranspose(const ParticleSet& P, int first,
+	int last, ValueMatrix& logdet, GradMatrix& dlogdet, ValueMatrix& d2logdet)
+{
+	const int nat = last - first;
+	for (int c = 0; c < components.size(); ++c) {
+		int norb = components[c]->size();
+		ValueMatrix v(nat, norb);
+		GradMatrix g(nat, norb);
+		ValueMatrix l(nat, norb);
+		components[c]->evaluate_notranspose(P, first, last, v, g, l);
+		int n = component_offsets[c];
+		MatrixOperators::insert_columns(v, logdet, n);
+		MatrixOperators::insert_columns(g, dlogdet, n);
+		MatrixOperators::insert_columns(l, d2logdet, n);
+	}
+}
+
+template <typename T>
+void
+CompositeSPOSetT<T>::evaluate_notranspose(const ParticleSet& P, int first,
+	int last, ValueMatrix& logdet, GradMatrix& dlogdet,
+	HessMatrix& grad_grad_logdet)
+{
+	const int nat = last - first;
+	for (int c = 0; c < components.size(); ++c) {
+		int norb = components[c]->size();
+		ValueMatrix v(nat, norb);
+		GradMatrix g(nat, norb);
+		HessMatrix h(nat, norb);
+		components[c]->evaluate_notranspose(P, first, last, v, g, h);
+		int n = component_offsets[c];
+		MatrixOperators::insert_columns(v, logdet, n);
+		MatrixOperators::insert_columns(g, dlogdet, n);
+		MatrixOperators::insert_columns(h, grad_grad_logdet, n);
+	}
+}
+
+template <typename T>
+void
+CompositeSPOSetT<T>::evaluate_notranspose(const ParticleSet& P, int first,
+	int last, ValueMatrix& logdet, GradMatrix& dlogdet,
+	HessMatrix& grad_grad_logdet, GGGMatrix& grad_grad_grad_logdet)
+{
+	not_implemented(
+		"evaluate_notranspose(P,first,last,logdet,dlogdet,ddlogdet,dddlogdet)");
+}
+
+// Class concrete types from ValueType
+template class CompositeSPOSetT<double>;
+template class CompositeSPOSetT<float>;
+template class CompositeSPOSetT<std::complex<double>>;
+template class CompositeSPOSetT<std::complex<float>>;
+
+} // namespace qmcplusplus

src/QMCWaveFunctions/CompositeSPOSetT.h

@@ -0,0 +1,112 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// 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: 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_COMPOSITE_SPOSETT_H
+#define QMCPLUSPLUS_COMPOSITE_SPOSETT_H
+
+#include "QMCWaveFunctions/BasisSetBase.h"
+#include "QMCWaveFunctions/SPOSetBuilder.h"
+#include "QMCWaveFunctions/SPOSetBuilderFactory.h"
+#include "QMCWaveFunctions/SPOSetT.h"
+
+namespace qmcplusplus
+{
+template <typename T>
+class CompositeSPOSetT : public SPOSetT<T>
+{
+public:
+	using ValueVector = typename SPOSetT<T>::ValueVector;
+	using GradVector = typename SPOSetT<T>::GradVector;
+	using ValueMatrix = typename SPOSetT<T>::ValueMatrix;
+	using GradMatrix = typename SPOSetT<T>::GradMatrix;
+	using HessMatrix = typename SPOSetT<T>::HessMatrix;
+	using GGGMatrix = typename SPOSetT<T>::GGGMatrix;
+
+	/// component SPOSets
+	std::vector<std::unique_ptr<SPOSetT<T>>> components;
+	/// temporary storage for values
+	std::vector<ValueVector> component_values;
+	/// temporary storage for gradients
+	std::vector<GradVector> component_gradients;
+	/// temporary storage for laplacians
+	std::vector<ValueVector> component_laplacians;
+	/// store the precomputed offsets
+	std::vector<int> component_offsets;
+
+	CompositeSPOSetT(const std::string& my_name);
+	/**
+	 * @TODO: do we want template copy constructor
+	 * (i.e., copy from other with different type argument)?
+	 */
+	CompositeSPOSetT(const CompositeSPOSetT& other);
+	~CompositeSPOSetT() override;
+
+	std::string
+	getClassName() const override
+	{
+		return "CompositeSPOSetT";
+	}
+
+	/// add a sposet component to this composite sposet
+	void
+	add(std::unique_ptr<SPOSetT<T>> component);
+
+	/// print out component info
+	void
+	report();
+
+	// SPOSet interface methods
+	/// size is determined by component sposets and nothing else
+	inline void
+	setOrbitalSetSize(int norbs) override
+	{
+	}
+
+	std::unique_ptr<SPOSetT<T>>
+	makeClone() const override;
+
+	void
+	evaluateValue(const ParticleSet& P, int iat, ValueVector& psi) override;
+
+	void
+	evaluateVGL(const ParticleSet& P, int iat, ValueVector& psi,
+		GradVector& dpsi, ValueVector& d2psi) override;
+
+	/// unimplemented functions call this to abort
+	inline void
+	not_implemented(const std::string& method)
+	{
+		APP_ABORT("CompositeSPOSetT::" + method + " has not been implemented");
+	}
+
+	// methods to be implemented in the future (possibly)
+	void
+	evaluate_notranspose(const ParticleSet& P, int first, int last,
+		ValueMatrix& logdet, GradMatrix& dlogdet,
+		ValueMatrix& d2logdet) override;
+	void
+	evaluate_notranspose(const ParticleSet& P, int first, int last,
+		ValueMatrix& logdet, GradMatrix& dlogdet,
+		HessMatrix& ddlogdet) override;
+	void
+	evaluate_notranspose(const ParticleSet& P, int first, int last,
+		ValueMatrix& logdet, GradMatrix& dlogdet, HessMatrix& ddlogdet,
+		GGGMatrix& dddlogdet) override;
+};
+
+} // namespace qmcplusplus
+
+#endif