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/* Ergo, version 3.8, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file VectorGeneral.h General vector class
*
* Copyright(c) Emanuel Rubensson 2006
*
* @author Emanuel Rubensson @a responsible @a author
* @date January 2006
*
*/
#ifndef MAT_VECTORGENERAL
#define MAT_VECTORGENERAL
#include <iostream>
#include <fstream>
#include <ios>
#include "FileWritable.h"
#include "matrix_proxy.h"
#include "ValidPtr.h"
namespace mat {
template<typename Treal, typename Tvector>
class VectorGeneral : public FileWritable {
public:
inline void resetSizesAndBlocks(SizesAndBlocks const & newRows) {
vectorPtr.haveDataStructureSet(true);
vectorPtr->resetRows(newRows);
}
inline bool is_empty() const {
return !vectorPtr.haveDataStructureGet();
}
inline void clear_structure(){
vectorPtr.haveDataStructureSet(false);
}
VectorGeneral(SizesAndBlocks const & newRows):vectorPtr(new Tvector) {
resetSizesAndBlocks(newRows);
}
VectorGeneral():vectorPtr(new Tvector) {}
/* In the code we are using std::vector<VectorGeneral> which in the c++ standard before c++11 requires move operation like T x_new = x which calls implicitly the copy constructor. To make it work with g++ versions without c++11 support we remove the keyword explicit. */
#if __cplusplus >= 201103L
explicit VectorGeneral(const VectorGeneral<Treal, Tvector>& other)
#else
VectorGeneral(const VectorGeneral<Treal, Tvector>& other)
#endif
:FileWritable(other), vectorPtr(new Tvector) {
if (other.vectorPtr.haveDataStructureGet()) {
vectorPtr.haveDataStructureSet(true);
}
*vectorPtr = *other.vectorPtr;
}
inline void assign_from_full
(std::vector<Treal> const & fullVector,
SizesAndBlocks const & newRows) {
resetSizesAndBlocks(newRows);
this->vectorPtr->assignFromFull(fullVector);
}
inline void fullvector(std::vector<Treal> & fullVector) const {
this->vectorPtr->fullVector(fullVector);
}
VectorGeneral<Treal, Tvector>&
operator=(const VectorGeneral<Treal, Tvector>& other) {
if (other.vectorPtr.haveDataStructureGet()) {
vectorPtr.haveDataStructureSet(true);
}
*this->vectorPtr = *other.vectorPtr;
return *this;
}
inline void clear() {
if (is_empty())
// This means that the object's data structure has not been set
// There is nothing to clear and the vectorPtr is not valid either
return;
vectorPtr->clear();
}
inline void rand() {
vectorPtr->randomNormalized();
}
/* LEVEL 2 operations */
/* OPERATIONS INVOLVING ORDINARY MATRICES */
/** y = alpha * op(A) * x */
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>& operator=
(const XYZ<Treal,
MatrixGeneral<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& smv);
/** y += alpha * op(A) * x */
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>& operator+=
(const XYZ<Treal,
MatrixGeneral<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& smv);
/** y = alpha * op(A) * x + beta * y */
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>& operator=
(const XYZpUV<Treal,
MatrixGeneral<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector>,
Treal,
VectorGeneral<Treal, Tvector> >& smvpsv);
/** y = op(A) * x : A is general */
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>& operator=
(const XY<MatrixGeneral<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& mv) {
Treal ONE = 1.0;
return this->operator=(XYZ<Treal, MatrixGeneral<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >(ONE, mv.A, mv.B,
false, mv.tA, mv.tB));
}
/* OPERATIONS INVOLVING SYMMETRIC MATRICES */
/** y = alpha * A * x : A is symmetric */
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>& operator=
(const XYZ<Treal,
MatrixSymmetric<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& smv);
/** y += alpha * A * x : A is symmetric */
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>& operator+=
(const XYZ<Treal,
MatrixSymmetric<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& smv);
/** y = alpha * A * x + beta * y : A is symmetric */
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>& operator=
(const XYZpUV<Treal,
MatrixSymmetric<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector>,
Treal,
VectorGeneral<Treal, Tvector> >& smvpsv);
/* OPERATIONS INVOLVING TRIANGULAR MATRICES */
/** y = op(A) * x : A is triangular */
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>& operator=
(const XY<MatrixTriangular<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& mv);
/* LEVEL 1 operations */
inline Treal eucl() const {
return vectorPtr->eucl();
}
inline VectorGeneral<Treal, Tvector>&
operator*=(Treal const alpha) {
*vectorPtr *= alpha;
return *this;
}
inline VectorGeneral<Treal, Tvector>&
operator=(int const k) {
*vectorPtr = k;
return *this;
}
/** y += alpha * x */
VectorGeneral<Treal, Tvector>& operator+=
(const XY<Treal, VectorGeneral<Treal, Tvector> >& sv);
inline Tvector const & getVector() const {return *vectorPtr;}
std::string obj_type_id() const {return "VectorGeneral";}
protected:
ValidPtr<Tvector> vectorPtr;
inline void writeToFileProt(std::ofstream & file) const {
if (is_empty())
// This means that the object's data structure has not been set
return;
vectorPtr->writeToFile(file);
}
inline void readFromFileProt(std::ifstream & file) {
if (is_empty())
// This means that the object's data structure has not been set
return;
vectorPtr->readFromFile(file);
}
inline void inMemorySet(bool inMem) {
vectorPtr.inMemorySet(inMem);
}
private:
}; /* end class VectorGeneral */
/* LEVEL 2 operations */
/* OPERATIONS INVOLVING ORDINARY MATRICES */
/** y = alpha * op(A) * x */
template<typename Treal, typename Tvector>
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>&
VectorGeneral<Treal, Tvector>::operator=
(const XYZ<Treal,
MatrixGeneral<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& smv) {
assert(!smv.tC);
vectorPtr.haveDataStructureSet(true);
if ( this == &smv.C ) {
// We need a copy of the smv.C vector since it is the same as *this
VectorGeneral<Treal, Tvector> tmp(smv.C);
Tvector::gemv(smv.tB, smv.A, smv.B.getMatrix(),
*tmp.vectorPtr, 0, *this->vectorPtr);
}
else
Tvector::gemv(smv.tB, smv.A, smv.B.getMatrix(),
*smv.C.vectorPtr, 0, *this->vectorPtr);
return *this;
}
/** y += alpha * op(A) * x */
template<typename Treal, typename Tvector>
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>&
VectorGeneral<Treal, Tvector>::operator+=
(const XYZ<Treal,
MatrixGeneral<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& smv) {
assert(!smv.tC);
assert(this != &smv.C);
Tvector::gemv(smv.tB, smv.A, smv.B.getMatrix(),
*smv.C.vectorPtr, 1, *this->vectorPtr);
return *this;
}
/** y = alpha * op(A) * x + beta * y */
template<typename Treal, typename Tvector>
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>&
VectorGeneral<Treal, Tvector>::operator=
(const XYZpUV<Treal,
MatrixGeneral<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector>,
Treal,
VectorGeneral<Treal, Tvector> >& smvpsv) {
assert(!smvpsv.tC && !smvpsv.tE);
assert(this != &smvpsv.C);
if (this == &smvpsv.E)
Tvector::gemv(smvpsv.tB, smvpsv.A, smvpsv.B.getMatrix(),
*smvpsv.C.vectorPtr, smvpsv.D, *this->vectorPtr);
else
throw Failure("VectorGeneral<Treal, Tvector>::operator="
"(const XYZpUV<Treal, "
"MatrixGeneral<Treal, Tmatrix>, "
"VectorGeneral<Treal, Tvector>, "
"Treal, "
"VectorGeneral<Treal, Tvector> >&) : "
"y = alpha * op(A) * x + beta * z "
"not supported for z != y");
return *this;
}
/* OPERATIONS INVOLVING SYMMETRIC MATRICES */
/** y = alpha * A * x : A is symmetric */
template<typename Treal, typename Tvector>
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>&
VectorGeneral<Treal, Tvector>::operator=
(const XYZ<Treal,
MatrixSymmetric<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& smv) {
assert(!smv.tC);
assert(this != &smv.C);
vectorPtr.haveDataStructureSet(true);
Tvector::symv('U', smv.A, smv.B.getMatrix(),
*smv.C.vectorPtr, 0, *this->vectorPtr);
return *this;
}
/** y += alpha * A * x : A is symmetric */
template<typename Treal, typename Tvector>
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>&
VectorGeneral<Treal, Tvector>::operator+=
(const XYZ<Treal,
MatrixSymmetric<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& smv) {
assert(!smv.tC);
assert(this != &smv.C);
Tvector::symv('U', smv.A, smv.B.getMatrix(),
*smv.C.vectorPtr, 1, *this->vectorPtr);
return *this;
}
/** y = alpha * A * x + beta * y : A is symmetric */
template<typename Treal, typename Tvector>
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>&
VectorGeneral<Treal, Tvector>::operator=
(const XYZpUV<Treal,
MatrixSymmetric<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector>,
Treal,
VectorGeneral<Treal, Tvector> >& smvpsv) {
assert(!smvpsv.tC && !smvpsv.tE);
assert(this != &smvpsv.C);
if (this == &smvpsv.E)
Tvector::symv('U', smvpsv.A, smvpsv.B.getMatrix(),
*smvpsv.C.vectorPtr, smvpsv.D, *this->vectorPtr);
else
throw Failure("VectorGeneral<Treal, Tvector>::operator="
"(const XYZpUV<Treal, "
"MatrixSymmetric<Treal, Tmatrix>, "
"VectorGeneral<Treal, Tvector>, "
"Treal, "
"VectorGeneral<Treal, Tvector> >&) : "
"y = alpha * A * x + beta * z "
"not supported for z != y");
return *this;
}
/* OPERATIONS INVOLVING TRIANGULAR MATRICES */
/** x = op(A) * x : A is triangular */
template<typename Treal, typename Tvector>
template<typename Tmatrix>
VectorGeneral<Treal, Tvector>&
VectorGeneral<Treal, Tvector>::operator=
(const XY<MatrixTriangular<Treal, Tmatrix>,
VectorGeneral<Treal, Tvector> >& mv) {
assert(!mv.tB);
if (this != &mv.B)
throw Failure("y = A * x not supported for y != x ");
Tvector::trmv('U', mv.tA,
mv.A.getMatrix(),
*this->vectorPtr);
return *this;
}
/* LEVEL 1 operations */
/** y += alpha * x */
template<typename Treal, typename Tvector>
VectorGeneral<Treal, Tvector>&
VectorGeneral<Treal, Tvector>::operator+=
(const XY<Treal, VectorGeneral<Treal, Tvector> >& sv) {
assert(!sv.tB);
assert(this != &sv.B);
Tvector::axpy(sv.A, *sv.B.vectorPtr, *this->vectorPtr);
return *this;
}
/* Defined outside class */
/** transpose(x) * y
* Scalar (dot) product of two vectors
*/
template<typename Treal, typename Tvector>
Treal operator*(Xtrans<VectorGeneral<Treal, Tvector> > const & xT,
VectorGeneral<Treal, Tvector> const & y) {
if (xT.tA == false)
throw Failure("operator*("
"Xtrans<VectorGeneral<Treal, Tvector> > const &,"
" VectorGeneral<Treal, Tvector> const &): "
"Dimension mismatch in vector operation");
return Tvector::dot(xT.A.getVector(), y.getVector());
}
} /* end namespace mat */
#endif
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