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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file organize_distrs.h
@brief Code for organizing a given set of primitive Gaussian
distributions (typically coming from basis function products); the
distributions are grouped according to their location in space,
their exponents, etc.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef ORGANIZE_DISTRS_HEADER
#define ORGANIZE_DISTRS_HEADER
#include "output.h"
#include "multipole.h"
#include "simple_sparse_mat.h"
#include <vector>
typedef struct
{
int startIndex;
int distrCount;
int nmax;
ergo_real centerCoords[3];
ergo_real exponent;
ergo_real maxSizeGroup;
ergo_real maxExtentGroup;
ergo_real maxLimitingFactorGroup;
ergo_real maxAbsDmatElementGroup;
ergo_real multipoleEuclNormListForK[MAX_MULTIPOLE_DEGREE_BASIC+1];
} distr_group_struct;
typedef struct
{
int basisFuncPairIndex;
int monomialIndex;
ergo_real coeff;
} minimal_distr_struct;
typedef struct
{
int nmax;
ergo_real exponent;
int groupStartIndex;
int noOfGroups;
ergo_real maxLimitingFactorForCluster;
ergo_real multipoleEuclNormListForK[MAX_MULTIPOLE_DEGREE_BASIC+1];
} cluster_struct;
typedef struct
{
int index_1;
int index_2;
int index_1_mod;
int index_2_mod;
int index_inbox_1;
int index_inbox_2;
int pairIndex;
ergo_real dmatElement;
} basis_func_pair_struct;
#ifndef BASIS_FUNC_POLY_MAX_DEGREE
#error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
#endif
#if BASIS_FUNC_POLY_MAX_DEGREE<6
#define MAX_NO_OF_BASIS_FUNC_PAIRS_PER_BATCH 1000
#else
#define MAX_NO_OF_BASIS_FUNC_PAIRS_PER_BATCH 10000
#endif
typedef struct
{
int clusterStartIndex;
int noOfClusters;
int noOfBasisFuncPairs;
int basisFuncPairListIndex;
int basisFuncForBatchsIndex;
int basisFuncForBatchCount;
int global_debug_id;
} batch_struct;
struct basis_func_group_info_for_box {
int basisFuncGroupIndex;
ergo_real max_CS_factor;
ergo_real maxMomentVectorNormList[MAX_MULTIPOLE_DEGREE_BASIC+1];
int maxMultipoleDegree;
};
struct distr_org_struct {
std::vector<minimal_distr_struct> minimalDistrList;
std::vector<distr_group_struct> groupList;
std::vector<cluster_struct> clusterList;
std::vector<batch_struct> batchList;
std::vector<basis_func_pair_struct> basisFuncPairList;
std::vector<int> basisFuncListForBatchs;
std::vector<int> basisFuncListForBatchs_map;
std::vector<int> basisFuncList;
std::vector<i_j_val_struct> spMatElementList;
std::vector<int> spMatCountList;
std::vector<int> spMatIdxList;
std::vector<basis_func_group_info_for_box> basisFuncGroupInfoListForK;
struct Data {
ergo_real maxExtent;
ergo_real maxDistanceOutsideBox;
int maxNoOfMonomials;
Data();
};
Data data;
// Functions needed for CHT usage
void writeToBuffer(char* dataBuffer, size_t const bufferSize) const;
size_t getSize() const;
void assignFromBuffer(char const * dataBuffer, size_t const bufferSize);
};
int
organize_distributions(const IntegralInfo & integralInfo,
DistributionSpecStructLabeled* distrList_in,
int distrCount,
distr_org_struct* result,
const ergo_real* boxCenterCoords,
ergo_real boxWidth);
#endif
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