ergo
sparse_matrix.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * This program is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
30#if !defined(_SPARSE_MATRIX_H_)
31#define _SPARSE_MATRIX_H_ 1
32
38#include <stdio.h>
39#include <vector>
40#include <algorithm>
41
42
43#include "realtype.h"
44#include "matrix_typedefs.h"
45#include "basisinfo.h"
46#include "sparse_pattern.h"
47
48#if !defined(BEGIN_NAMESPACE)
49#define BEGIN_NAMESPACE(x) namespace x {
50#define END_NAMESPACE(x) } /* x */
51#endif
52
54
55
57 class Exception : public std::exception {
58 const char *msg;
59 public:
60 explicit Exception(const char *msg_) : msg(msg_) {}
61 virtual const char *what() const throw() { return msg; }
62 };
63
66 int **offsets;
67 int **his;
68 int *cnt;
69 int n;
71 void createOffsets(const SparsePattern& pattern);
72 public:
75 explicit SparseMatrix(const SparsePattern& pattern_);
76 SparseMatrix(const SparsePattern& pattern_,
77 const symmMatrix& m, const int *aoMap,
78 std::vector<int> const & permutationHML);
79
81 for(int i=0; i<n; i++) {
82 delete [](columns[i]);
83 delete [](offsets[i]);
84 delete [](his[i]);
85 }
86 delete []columns;
87 delete []offsets;
88 delete []his;
89 delete []cnt;
90 }
91
92 void print(const char *title) const;
93
95 void addSymmetrizedTo(symmMatrix& sMat,
96 const int *aoMap,
97 std::vector<int> const & permutationHML) const;
98
102 void add(int row, int col, ergo_real val) {
103 ergo_real *columnData = columns[col];
104 const int *hi = his[col];
105 int idx;
106 for(idx = 0; idx < cnt[col] && row >hi[idx]; ++idx);
107 //int idx = std::upper_bound(hi, hi+cnt[col], row)-hi;
108 if(idx >= cnt[col])
109 throw Exception("SparseMatrix::add called with incorrect args");
110 int offset = offsets[col][idx];
111 /* Add it... */
112 //assert(row-offset>=0);
113 //assert(row-offset<pattern.getColumnSize(col));
114 columnData[row-offset] += val;
115 }
116
117 /* This operator[] syntax glue that we could in principle use can be
118 expensive performance-wise, do it the old-fashioned way.
119 Checking against intervals.end() is *terribly* expensive!!!
120 */
121 ergo_real at(int row, int col) const {
122 const ergo_real *columnData = columns[col];
123 const int *hi = his[col];
124 int idx; for(idx = 0; idx < cnt[col] && row >hi[idx]; ++idx);
125 if(idx >= cnt[col])
126 throw Exception("SparseMatrix::at called with incorrect args");
127 //int idx = std::upper_bound(hi, hi+cnt[col], row)-hi;
128 int offset = offsets[col][idx];
129 /* return it... */
130 //assert(row-offset>=0);
131 //assert(row-offset<pattern.getColumnSize(col));
132 return columnData[row-offset];
133 }
134};
135
136
138
139void
140getrho_blocked_lda(int nbast, const Dft::SparseMatrix& dmat,
141 const ergo_real * gao,
142 const int* nblocks, const int (*iblocks)[2],
143 int ldaib, ergo_real *tmp, int nvclen, ergo_real *rho);
144void
145getrho_blocked_gga(int nbast, const Dft::SparseMatrix& dmat,
146 const ergo_real * gao,
147 const int* nblocks, const int (*iblocks)[2],
148 int ldaib, ergo_real *tmp, int nvclen,
149 ergo_real *rho, ergo_real (*grad)[3]);
150
151#endif /* _SPARSE_MATRIX_H_ */
Code for setting up basis functions starting from shells.
Definition sparse_matrix.h:57
const char * msg
Definition sparse_matrix.h:58
Exception(const char *msg_)
Definition sparse_matrix.h:60
virtual const char * what() const
Definition sparse_matrix.h:61
Sparse matrix structure optimized for XC data access pattern.
Definition sparse_matrix.h:56
ergo_real ** columns
Definition sparse_matrix.h:65
ergo_real at(int row, int col) const
Definition sparse_matrix.h:121
int n
Definition sparse_matrix.h:69
~SparseMatrix()
Definition sparse_matrix.h:80
int * cnt
for accelerated at() and add() methods.
Definition sparse_matrix.h:68
void add(int row, int col, ergo_real val)
Adds given value to an element in given row and column.
Definition sparse_matrix.h:102
const SparsePattern & pattern
Definition sparse_matrix.h:64
int ** offsets
for accelerated at() and add() methods.
Definition sparse_matrix.h:66
int ** his
for accelerated at() and add() methods.
Definition sparse_matrix.h:67
A way to store sparse matrix patterns.
Definition sparse_pattern.h:53
Header file with typedefs for matrix and vector types.
Definition grid_matrix.h:42
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69
void getrho_blocked_gga(int nbast, const Dft::SparseMatrix &dmat, const ergo_real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, ergo_real *tmp, int nvclen, ergo_real *rho, ergo_real(*grad)[3])
Definition sparse_matrix.cc:336
void getrho_blocked_lda(int nbast, const Dft::SparseMatrix &dmat, const ergo_real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, ergo_real *tmp, int nvclen, ergo_real *rho)
Definition sparse_matrix.cc:290
Class that can be used to store sparse matrix patterns.
#define END_NAMESPACE(x)
Definition sparse_pattern.h:42
#define BEGIN_NAMESPACE(x)
Definition sparse_pattern.h:41
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69