ergo
integrals_general.h
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1 /* Ergo, version 3.3, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2013 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 INTEGRALS_GENERAL_HEADER
29 #define INTEGRALS_GENERAL_HEADER
30 
31 #include "integral_info.h"
32 #include "basisinfo.h"
33 
34 #ifndef BASIS_FUNC_POLY_MAX_DEGREE
35 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
36 #endif
37 #if BASIS_FUNC_POLY_MAX_DEGREE<6
38 const int POLY_PRODUCT_MAX_DISTRS = 10000;
39 #else
40 const int POLY_PRODUCT_MAX_DISTRS = 20000;
41 #endif
42 
43 typedef struct{
47 
49  const DistributionSpecStruct& primB,
50  DistributionSpecStruct resultList[],
51  int maxCount,
52  ergo_real threshold);
53 
54 int get_product_simple_primitives(const BasisInfoStruct & basisInfoA, int iA,
55  const BasisInfoStruct & basisInfoB, int iB,
56  DistributionSpecStruct resultList[],
57  int maxCount,
58  ergo_real threshold);
59 
61 
62 int multiply_polynomials(ergo_real result[],
63  polydeg1struct* polydeg1,
64  int dim,
65  ergo_real a[]);
66 
68 
70 
71 int get_basis_func_extent_list(const BasisInfoStruct & basisInfo,
72  ergo_real* basisFuncExtentList,
73  ergo_real maxAbsValue);
74 
75 #endif
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:259
double ergo_real
Definition: realtype.h:53
ergo_real get_max_basis_func_abs_value(const BasisInfoStruct &basisInfo)
Computes an estimate for the largest absolute value that any basis function takes.
Definition: integrals_general.cc:372
int get_product_simple_prims(const DistributionSpecStruct &primA, const DistributionSpecStruct &primB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:82
ergo_real compute_integral_of_simple_prim(DistributionSpecStruct *distr)
Definition: integrals_general.cc:309
int get_basis_func_extent_list(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
Computes an "extent" for each basis function in the basis set.
Definition: integrals_general.cc:396
int multiply_polynomials(ergo_real result[], polydeg1struct *polydeg1, int dim, ergo_real a[])
Definition: integrals_general.cc:51
Definition: basisinfo.h:111
ergo_real a1
Definition: integrals_general.h:45
ergo_real get_largest_simple_integral(const BasisInfoStruct &basisInfo)
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored...
Definition: integrals_general.cc:337
Definition: integrals_general.h:43
const int POLY_PRODUCT_MAX_DISTRS
Definition: integrals_general.h:38
Definition: basisinfo.h:43
ergo_real a0
Definition: integrals_general.h:44