ergo
multipole.h
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1/* Ergo, version 3.8, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2019 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
46int
47compute_multipole_moments(const IntegralInfo& integralInfo,
48 const DistributionSpecStruct* distr,
50
52 static const int MMDP1 = MAX_MULTIPOLE_DEGREE+1;
58 public:
59 MMTranslator(const MultipolePrepManager & multipolePrepManager);
62 ergo_real dy,
63 ergo_real dz,
64 int l_1,
65 int l_2,
66 ergo_real* result_W) const;
67};
68
70 static const int MMDP1 = MAX_MULTIPOLE_DEGREE+1;
76 public:
77 MMInteractor(const MultipolePrepManager & multipolePrepManager);
80 ergo_real dy,
81 ergo_real dz,
82 int l_1,
83 int l_2,
84 ergo_real* result_T);
85};
86
87int
89
90#endif
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
Definition: multipole.h:69
ergo_real * buffer_T_ss
Definition: multipole.h:74
ergo_real * buffer_T_cs
Definition: multipole.h:72
ergo_real * buffer_T_sc
Definition: multipole.h:73
static const int MMDP1
Definition: multipole.h:70
MMInteractor(const MultipolePrepManager &multipolePrepManager)
Definition: multipole.cc:275
const MultipolePrepManager & multipolePrep
Definition: multipole.h:75
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
ergo_real * buffer_T_cc
Definition: multipole.h:71
~MMInteractor()
Definition: multipole.cc:284
Definition: multipole.h:51
~MMTranslator()
Definition: multipole.cc:137
const MultipolePrepManager & multipolePrep
Definition: multipole.h:57
ergo_real * buffer_W_ss
Definition: multipole.h:56
static const int MMDP1
Definition: multipole.h:52
MMTranslator(const MultipolePrepManager &multipolePrepManager)
Definition: multipole.cc:128
ergo_real * buffer_W_cc
Definition: multipole.h:53
ergo_real * buffer_W_cs
Definition: multipole.h:54
ergo_real * buffer_W_sc
Definition: multipole.h:55
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
Definition: multipole_prep.h:69
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
int compute_multipole_moments(const IntegralInfo &integralInfo, const DistributionSpecStruct *distr, multipole_struct_small *result)
Definition: multipole.cc:49
int setup_multipole_maxAbsMomentList(multipole_struct_large *multipole)
Definition: multipole.cc:418
This file contains preparatory stuff for computing multipole moments and related things.
#define MAX_MULTIPOLE_DEGREE
Definition: multipole_prep.h:45
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition: realtype.h:69
Definition: basisinfo.h:50
Definition: multipole_prep.h:52
Definition: multipole_prep.h:62