ergo
multipole_prep.h
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1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 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 
51 typedef 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 
61 typedef 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;
83  const l_m_struct* get_l_m_list_ptr() const { return prepared_l_m_list; }
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
double ergo_real
Definition: realtype.h:69
int degree
Definition: multipole_prep.h:54
int m
Definition: multipole_prep.h:73
int initialized_flag
Definition: multipole_prep.h:76
Constant determining which kinds of Gaussian basis functions are allowed; s, p, d, f, etc.
int l
Definition: multipole_prep.h:72
Definition: multipole_prep.h:61
Definition: multipole_prep.h:69
size_t get_size() const
Definition: multipole_prep.cc:112
Definition of the main floating-point datatype used; the ergo_real type.
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Definition: multipole_prep.cc:105
int noOfMoments
Definition: multipole_prep.h:55
ergo_real get_lm_factor(int l, int m) const
Definition: multipole_prep.cc:98
void init()
Definition: multipole_prep.cc:79
l_m_struct prepared_l_m_list[MAX_NO_OF_MOMENTS_PER_MULTIPOLE]
Definition: multipole_prep.h:78
ergo_real prepared_lm_factor_list[MAX_MULTIPOLE_DEGREE+1][MAX_MULTIPOLE_DEGREE+1]
Definition: multipole_prep.h:77
Definition: multipole_prep.h:71
MultipolePrepManager()
Definition: multipole_prep.cc:73
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Definition: multipole_prep.cc:116
bool is_initialized() const
Definition: multipole_prep.cc:91
Definition: multipole_prep.h:51
#define MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC
Definition: multipole_prep.h:49
int degree
Definition: multipole_prep.h:64
const l_m_struct * get_l_m_list_ptr() const
Definition: multipole_prep.h:83
int noOfMoments
Definition: multipole_prep.h:65
#define MAX_MULTIPOLE_DEGREE
Definition: multipole_prep.h:45
#define MAX_NO_OF_MOMENTS_PER_MULTIPOLE
Definition: multipole_prep.h:46