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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 sparse_pattern.h
@brief Class that can be used to store sparse matrix patterns.
@author: Pawel Salek <em>responsible</em>
*/
#if !defined(_DFT_SPARSE_PATTERN_H_)
#define _DFT_SPARSE_PATTERN_H_ 1
#if !defined(BEGIN_NAMESPACE)
#define BEGIN_NAMESPACE(x) namespace x {
#define END_NAMESPACE(x) } /* x */
#endif
#include <vector>
#include <stdio.h>
#include "basisinfo.h"
BEGIN_NAMESPACE(Dft)
/** A way to store sparse matrix patterns */
class SparsePattern {
public:
/** ranges are upper-exclusive: involve i: lo <= i < hi. */
struct Interval {
int lo, hi;
Interval(int l_, int h_) : lo(l_), hi(h_){}
};
typedef std::vector<Interval> IntervalList;
struct Column {
IntervalList list;
void addInterval(int lo, int hi);
void addIntervals(int nIntervals, int (*intervals)[2]);
struct Iterator {
IntervalList::const_iterator current, end;
int pos;
Iterator(const IntervalList::const_iterator& beg,
const IntervalList::const_iterator& end_, int p)
: current(beg), end(end_), pos(p)
{}
Iterator& operator++() {
++pos;
#if 0
if(pos == current->hi)
printf("Iterator increased to %d current limit %d last? %s %s\n",
pos, current->hi,
& *current == & *end ? "YES" : "NO",
current == end ? "YES" : "NO");
#endif
if(pos >= current->hi) {
++current;
if(current != end)
pos = current->lo;
else pos = 0;
}
return *this;
}
bool operator!=(const Iterator& other) const {
bool res = !(& *current == & *other.current && pos == other.pos);
#if 0
printf("Iterator::operator!=() compares %p with %p, returns %s \n",
& *current, & *other.current, res ? "TRUE" : "FALSE");
#endif
return res;
}
int operator*() const {
//printf("Iterator::operator*() returns %d\n", pos);
return pos;
}
const Interval* operator->() const {
return &(*current);
}
};
Iterator begin() const {
IntervalList::const_iterator a = list.begin();
IntervalList::const_iterator b = list.end();
return Iterator(a, b, a != list.end() ? a->lo : 0);
}
Iterator end() const {
return Iterator(list.end(),list.end(),0);
}
int size() const {
int result = 0;
for(IntervalList::const_iterator i = list.begin();
i != list.end(); ++i)
result += i->hi- i->lo;
return result;
}
};
private:
const BasisInfoStruct& bis;
Column *ranges;
public:
explicit SparsePattern(const BasisInfoStruct& bis_)
: bis(bis_), ranges(new Column[bis_.noOfBasisFuncs])
{ }
~SparsePattern() {
delete []ranges;
}
/** marks specified ranges as used.
*/
void add(int nRanges, const int (*range)[2]);
void save(FILE *f) const;
void load(FILE *f);
const Column& operator[](int column) const {
return ranges[column];
}
/** returns the number of stored elements for specified column. */
int getColumnSize(int col) const {
return ranges[col].size();
}
/** Returns the dimension of the pattern. Auxiliary function. */
int size() const {
return bis.noOfBasisFuncs;
}
/** returns the total number of nonzero elements. */
int sizeTotal() const;
};
void setupShellMap(const BasisInfoStruct& bis, int *shellMap, int *aoMap);
END_NAMESPACE(Dft)
#endif /* _DFT_SPARSE_PATTERN_H_ */
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