ergo
multipole.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_HEADER
39 #define MULTIPOLE_HEADER
40 
41 #include "realtype.h"
42 #include "integral_info.h"
43 #include "basisinfo.h"
44 #include "multipole_prep.h"
45 
46 int
47 compute_multipole_moments(const IntegralInfo& integralInfo,
48  const DistributionSpecStruct* distr,
49  multipole_struct_small* result);
50 
51 class MMTranslator {
52  static const int MMDP1 = MAX_MULTIPOLE_DEGREE+1;
58  public:
59  MMTranslator(const MultipolePrepManager & multipolePrepManager);
60  ~MMTranslator();
62  ergo_real dy,
63  ergo_real dz,
64  int l_1,
65  int l_2,
66  ergo_real* result_W) const;
67 };
68 
69 class MMInteractor {
70  static const int MMDP1 = MAX_MULTIPOLE_DEGREE+1;
76  public:
77  MMInteractor(const MultipolePrepManager & multipolePrepManager);
78  ~MMInteractor();
80  ergo_real dy,
81  ergo_real dz,
82  int l_1,
83  int l_2,
84  ergo_real* result_T);
85 };
86 
87 int
89 
90 #endif
int getTranslationMatrix(ergo_real dx, ergo_real dy, ergo_real dz, int l_1, int l_2, ergo_real *result_W) const
Definition: multipole.cc:146
double ergo_real
Definition: realtype.h:69
MMTranslator(const MultipolePrepManager &multipolePrepManager)
Definition: multipole.cc:128
ergo_real * buffer_T_cc
Definition: multipole.h:71
int getInteractionMatrix(ergo_real dx, ergo_real dy, ergo_real dz, int l_1, int l_2, ergo_real *result_T)
Definition: multipole.cc:293
const MultipolePrepManager & multipolePrep
Definition: multipole.h:75
MMInteractor(const MultipolePrepManager &multipolePrepManager)
Definition: multipole.cc:275
This file contains preparatory stuff for computing multipole moments and related things.
ergo_real * buffer_W_sc
Definition: multipole.h:55
ergo_real * buffer_W_cc
Definition: multipole.h:53
Definition: multipole.h:51
ergo_real * buffer_W_cs
Definition: multipole.h:54
Code for setting up basis functions starting from shells.
ergo_real * buffer_W_ss
Definition: multipole.h:56
Definition: basisinfo.h:50
const MultipolePrepManager & multipolePrep
Definition: multipole.h:57
Definition: multipole_prep.h:61
Definition: multipole_prep.h:69
Definition of the main floating-point datatype used; the ergo_real type.
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
~MMTranslator()
Definition: multipole.cc:137
~MMInteractor()
Definition: multipole.cc:284
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
ergo_real * buffer_T_cs
Definition: multipole.h:72
int setup_multipole_maxAbsMomentList(multipole_struct_large *multipole)
Definition: multipole.cc:418
ergo_real * buffer_T_ss
Definition: multipole.h:74
Definition: multipole_prep.h:51
ergo_real * buffer_T_sc
Definition: multipole.h:73
Definition: multipole.h:69
static const int MMDP1
Definition: multipole.h:52
static const int MMDP1
Definition: multipole.h:70
int compute_multipole_moments(const IntegralInfo &integralInfo, const DistributionSpecStruct *distr, multipole_struct_small *result)
Definition: multipole.cc:49
#define MAX_MULTIPOLE_DEGREE
Definition: multipole_prep.h:45