ergo
multipole_prep.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 MULTIPOLE_PREP_HEADER
39#define MULTIPOLE_PREP_HEADER
40
41#include "realtype.h"
42#include "polydegree.h"
43#include <cstddef> /* size_t */
44
45#define MAX_MULTIPOLE_DEGREE 15
46#define MAX_NO_OF_MOMENTS_PER_MULTIPOLE ((MAX_MULTIPOLE_DEGREE+1)*(MAX_MULTIPOLE_DEGREE+1))
47
48#define MAX_MULTIPOLE_DEGREE_BASIC BASIS_FUNC_POLY_MAX_DEGREE
49#define MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC ((MAX_MULTIPOLE_DEGREE_BASIC+1)*(MAX_MULTIPOLE_DEGREE_BASIC+1))
50
51typedef struct
52{
53 ergo_real centerCoords[3];
54 int degree;
57 ergo_real maxAbsMomentList[MAX_MULTIPOLE_DEGREE+1];
58 ergo_real euclideanNormList[MAX_MULTIPOLE_DEGREE+1];
60
61typedef struct
62{
63 ergo_real centerCoords[3];
64 int degree;
68
70 public:
71 typedef struct {
72 int l;
73 int m;
74 } l_m_struct;
75 private:
79 public:
81 void init();
82 bool is_initialized() const;
84 ergo_real get_lm_factor(int l, int m) const;
85 // Stuff needed for Chunks&Tasks usage
86 void write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const;
87 size_t get_size() const;
88 void assign_from_buffer ( char const * dataBuffer, size_t const bufferSize);
89};
90
91#endif
Definition multipole_prep.h:69
l_m_struct prepared_l_m_list[MAX_NO_OF_MOMENTS_PER_MULTIPOLE]
Definition multipole_prep.h:78
ergo_real get_lm_factor(int l, int m) const
Definition multipole_prep.cc:98
int initialized_flag
Definition multipole_prep.h:76
void init()
Definition multipole_prep.cc:79
bool is_initialized() const
Definition multipole_prep.cc:91
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Definition multipole_prep.cc:105
const l_m_struct * get_l_m_list_ptr() const
Definition multipole_prep.h:83
size_t get_size() const
Definition multipole_prep.cc:112
MultipolePrepManager()
Definition multipole_prep.cc:73
ergo_real prepared_lm_factor_list[MAX_MULTIPOLE_DEGREE+1][MAX_MULTIPOLE_DEGREE+1]
Definition multipole_prep.h:77
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Definition multipole_prep.cc:116
#define MAX_MULTIPOLE_DEGREE
Definition multipole_prep.h:45
#define MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC
Definition multipole_prep.h:49
#define MAX_NO_OF_MOMENTS_PER_MULTIPOLE
Definition multipole_prep.h:46
Constant determining which kinds of Gaussian basis functions are allowed; s, p, d,...
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69
Definition multipole_prep.h:71
int m
Definition multipole_prep.h:73
int l
Definition multipole_prep.h:72
Definition multipole_prep.h:52
int degree
Definition multipole_prep.h:54
int noOfMoments
Definition multipole_prep.h:55
Definition multipole_prep.h:62
int noOfMoments
Definition multipole_prep.h:65
int degree
Definition multipole_prep.h:64