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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 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 mat_utils.h
\brief Utilities used by other parts of the hierarchical matrix
library.
*/
#ifndef MAT_UTILS_HEADER
#define MAT_UTILS_HEADER
#include "Interval.h"
#include "matrix_proxy.h"
#include <random>
namespace mat {
template<class RandomIt>
static void
random_shuffle(RandomIt first, RandomIt last) {
#if 1
/* Doing this instead of the deprecated std::random_shuffle() --
see
https://meetingcpp.com/blog/items/stdrandom_shuffle-is-deprecated.html */
std::random_device rng;
std::mt19937 urng(rng());
std::shuffle(first, last, urng);
#else
/* Old behavior using deprecated std::random_shuffle() */
std::random_shuffle(first, last);
#endif
}
template<typename Tmatrix, typename Treal>
struct DiffMatrix {
typedef typename Tmatrix::VectorType VectorType;
void getCols(SizesAndBlocks & colsCopy) const {
A.getCols(colsCopy);
}
int get_nrows() const {
assert( A.get_nrows() == B.get_nrows() );
return A.get_nrows();
}
Treal frob() const {
return Tmatrix::frob_diff(A, B);
}
void quickEuclBounds(Treal & euclLowerBound,
Treal & euclUpperBound) const {
Treal frobTmp = frob();
euclLowerBound = frobTmp / template_blas_sqrt( (Treal)get_nrows() );
euclUpperBound = frobTmp;
}
Tmatrix const & A;
Tmatrix const & B;
DiffMatrix(Tmatrix const & A_, Tmatrix const & B_)
: A(A_), B(B_) {}
template<typename Tvector>
void matVecProd(Tvector & y, Tvector const & x) const {
Tvector tmp(y);
tmp = (Treal)-1.0 * B * x; // -B * x
y = (Treal)1.0 * A * x; // A * x
y += (Treal)1.0 * tmp; // A * x - B * x => (A - B) * x
}
};
// ATAMatrix AT*A
template<typename Tmatrix, typename Treal>
struct ATAMatrix {
typedef typename Tmatrix::VectorType VectorType;
Tmatrix const & A;
explicit ATAMatrix(Tmatrix const & A_)
: A(A_) {}
void getCols(SizesAndBlocks & colsCopy) const {
A.getRows(colsCopy);
}
void quickEuclBounds(Treal & euclLowerBound,
Treal & euclUpperBound) const {
Treal frobA = A.frob();
euclLowerBound = 0;
euclUpperBound = frobA * frobA;
}
// y = AT*A*x
template<typename Tvector>
void matVecProd(Tvector & y, Tvector const & x) const {
y = x;
y = A * y;
y = transpose(A) * y;
}
// Number of rows of A^T * A is the number of columns of A
int get_nrows() const { return A.get_ncols(); }
};
template<typename Tmatrix, typename Tmatrix2, typename Treal>
struct TripleMatrix {
typedef typename Tmatrix::VectorType VectorType;
void getCols(SizesAndBlocks & colsCopy) const {
A.getCols(colsCopy);
}
int get_nrows() const {
assert( A.get_nrows() == Z.get_nrows() );
return A.get_nrows();
}
void quickEuclBounds(Treal & euclLowerBound,
Treal & euclUpperBound) const {
Treal frobA = A.frob();
Treal frobZ = Z.frob();
euclLowerBound = 0;
euclUpperBound = frobA * frobZ * frobZ;
}
Tmatrix const & A;
Tmatrix2 const & Z;
TripleMatrix(Tmatrix const & A_, Tmatrix2 const & Z_)
: A(A_), Z(Z_) {}
void matVecProd(VectorType & y, VectorType const & x) const {
VectorType tmp(x);
tmp = Z * tmp; // Z * x
y = (Treal)1.0 * A * tmp; // A * Z * x
y = transpose(Z) * y; // Z^T * A * Z * x
}
};
template<typename Tmatrix, typename Tmatrix2, typename Treal>
struct CongrTransErrorMatrix {
typedef typename Tmatrix::VectorType VectorType;
void getCols(SizesAndBlocks & colsCopy) const {
E.getRows(colsCopy);
}
int get_nrows() const {
return E.get_ncols();
}
void quickEuclBounds(Treal & euclLowerBound,
Treal & euclUpperBound) const {
Treal frobA = A.frob();
Treal frobZ = Zt.frob();
Treal frobE = E.frob();
euclLowerBound = 0;
euclUpperBound = frobA * frobE * frobE + 2 * frobA * frobE * frobZ;
}
Tmatrix const & A;
Tmatrix2 const & Zt;
Tmatrix2 const & E;
CongrTransErrorMatrix(Tmatrix const & A_,
Tmatrix2 const & Z_,
Tmatrix2 const & E_)
: A(A_), Zt(Z_), E(E_) {}
void matVecProd(VectorType & y, VectorType const & x) const {
VectorType tmp(x);
tmp = E * tmp; // E * x
y = (Treal)-1.0 * A * tmp; // -A * E * x
y = transpose(E) * y; // -E^T * A * E * x
VectorType tmp1;
tmp = x;
tmp = Zt * tmp; // Zt * x
tmp1 = (Treal)1.0 * A * tmp; // A * Zt * x
tmp1 = transpose(E) * tmp1; // E^T * A * Zt * x
y += (Treal)1.0 * tmp1;
tmp = x;
tmp = E * tmp; // E * x
tmp1 = (Treal)1.0 * A * tmp; // A * E * x
tmp1 = transpose(Zt) * tmp1; // Zt^T * A * E * x
y += (Treal)1.0 * tmp1;
}
};
} /* end namespace mat */
#endif
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