ergo
mm_limit_table.h
Go to the documentation of this file.
1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 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 MM_LIMIT_TABLE_HEADER
29 #define MM_LIMIT_TABLE_HEADER
30 
31 #include "realtype.h"
32 #include "multipole.h"
33 
34 
35 
36 void
37 mm_limits_init(ergo_real maxDistance);
38 
39 
40 ergo_real
42  const ergo_real* maxMomentVectorNormList1,
43  int degree2,
44  const ergo_real* maxMomentVectorNormList2,
46 
47 
48 int
50  const multipole_struct_large* boxMultipole,
51  int maxDegreeForDistrs,
52  const ergo_real* maxMomentVectorNormForDistrsList,
53  ergo_real threshold);
54 
55 
56 
57 #endif
double ergo_real
Definition: realtype.h:53
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:530
ergo_real mm_limits_get_max_abs_mm_contrib(int degree1, const ergo_real *maxMomentVectorNormList1, int degree2, const ergo_real *maxMomentVectorNormList2, ergo_real distance)
Definition: mm_limit_table.cc:296
void mm_limits_init(ergo_real maxDistance)
Definition: mm_limit_table.cc:283
Definition: multipole.h:43
int mm_limits_get_minimum_multipole_degree_needed(ergo_real distance, const multipole_struct_large *boxMultipole, int maxDegreeForDistrs, const ergo_real *maxMomentVectorNormForDistrsList, ergo_real threshold)
Definition: mm_limit_table.cc:311