ergo
multipole.h
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1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
28 #ifndef MULTIPOLE_HEADER
29 #define MULTIPOLE_HEADER
30 
31 
32 #include "realtype.h"
33 #include "integral_info.h"
34 #include "basisinfo.h"
35 
36 #define MAX_MULTIPOLE_DEGREE 15
37 #define MAX_NO_OF_MOMENTS_PER_MULTIPOLE ((MAX_MULTIPOLE_DEGREE+1)*(MAX_MULTIPOLE_DEGREE+1))
38 
39 #define MAX_MULTIPOLE_DEGREE_BASIC BASIS_FUNC_POLY_MAX_DEGREE
40 #define MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC ((MAX_MULTIPOLE_DEGREE_BASIC+1)*(MAX_MULTIPOLE_DEGREE_BASIC+1))
41 
42 
43 typedef struct
44 {
45  ergo_real centerCoords[3];
46  int degree;
49  ergo_real maxAbsMomentList[MAX_MULTIPOLE_DEGREE+1];
50  ergo_real euclideanNormList[MAX_MULTIPOLE_DEGREE+1];
52 
53 typedef struct
54 {
55  ergo_real centerCoords[3];
56  int degree;
60 
61 
63 
64 int
65 compute_multipole_moments(const IntegralInfo& integralInfo,
66  const DistributionSpecStruct* distr,
67  multipole_struct_small* result);
68 
69 class MMTranslator {
70  static const int MMDP1 = MAX_MULTIPOLE_DEGREE+1;
75  public:
76  MMTranslator();
77  ~MMTranslator();
79  ergo_real dy,
80  ergo_real dz,
81  int l_1,
82  int l_2,
83  ergo_real* result_W);
84 };
85 
86 class MMInteractor {
87  static const int MMDP1 = MAX_MULTIPOLE_DEGREE+1;
92  public:
93  MMInteractor();
94  ~MMInteractor();
96  ergo_real dy,
97  ergo_real dz,
98  int l_1,
99  int l_2,
100  ergo_real* result_T);
101 };
102 
103 
104 int
106 
107 #endif