ergo
mm_limit_table.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
38#ifndef MM_LIMIT_TABLE_HEADER
39#define MM_LIMIT_TABLE_HEADER
40
41#include "realtype.h"
42#include "multipole_prep.h"
43
44
49 static const int NO_OF_STEPS_PER_RANGE = 5;
50 static const int NO_OF_RANGES = 40;
58 public:
61 void inittt(const MultipolePrepManager & multipolePrep);
63 const ergo_real* maxMomentVectorNormList1,
64 int degree2,
65 const ergo_real* maxMomentVectorNormList2,
66 ergo_real distance) const;
68 const multipole_struct_large* boxMultipole,
69 int maxDegreeForDistrs,
70 const ergo_real* maxMomentVectorNormForDistrsList,
71 ergo_real threshold) const;
74 // Stuff needed for Chunks&Tasks usage
75 void write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const;
76 size_t get_size() const;
77 void assign_from_buffer ( char const * dataBuffer, size_t const bufferSize);
78};
79
80
81#endif
Definition mm_limit_table.h:45
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Definition mm_limit_table.cc:259
ergo_real get_max_abs_mm_contrib(int degree1, const ergo_real *maxMomentVectorNormList1, int degree2, const ergo_real *maxMomentVectorNormList2, ergo_real distance) const
Definition mm_limit_table.cc:196
MMLimitTable()
Definition mm_limit_table.cc:56
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Definition mm_limit_table.cc:248
int noOfRangesUsed
Definition mm_limit_table.h:72
size_t get_size() const
Definition mm_limit_table.cc:255
int get_minimum_multipole_degree_needed(ergo_real distance, const multipole_struct_large *boxMultipole, int maxDegreeForDistrs, const ergo_real *maxMomentVectorNormForDistrsList, ergo_real threshold) const
Definition mm_limit_table.cc:220
interaction_matrix_limit_range_struct rangeList[NO_OF_RANGES]
Definition mm_limit_table.h:73
static const int NO_OF_STEPS_PER_RANGE
Definition mm_limit_table.h:49
void inittt(const MultipolePrepManager &multipolePrep)
Definition mm_limit_table.cc:65
const interaction_matrix_limit_struct & get_x_from_distance(ergo_real distance) const
Definition mm_limit_table.cc:171
~MMLimitTable()
Definition mm_limit_table.cc:61
static const int NO_OF_RANGES
Definition mm_limit_table.h:50
Definition multipole_prep.h:69
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition dft_common.cc:526
This file contains preparatory stuff for computing multipole moments and related things.
#define MAX_MULTIPOLE_DEGREE
Definition multipole_prep.h:45
#define MAX_MULTIPOLE_DEGREE_BASIC
Definition multipole_prep.h:48
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69
ergo_real startDistance
Definition mm_limit_table.h:52
ergo_real step
Definition mm_limit_table.h:54
ergo_real maxDistance
Definition mm_limit_table.h:53
Definition mm_limit_table.h:46
Definition multipole_prep.h:52