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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 integrals_2el_utils.h
\brief Code for various utilities used by 2-electron integral
computation (i.e. computation of J and K matrices).
@author: Elias Rudberg <em>responsible</em>.
*/
#ifndef INTEGRALS_2EL_UTILS_HEADER
#define INTEGRALS_2EL_UTILS_HEADER
#include "organize_distrs.h"
#include "organize_distrs_mm.h"
#include "box_system.h"
#define MAX_NO_OF_BRANCHES 10
/* Struct used for storing result matrix contributions when e.g. the J
kernel routine is used with Chunks and Tasks. */
struct ResultMatContrib {
struct RowColVal {
int row;
int col;
ergo_real value;
};
static const int nVectorsMax = 40;
int currVecIndex;
int currContribCount;
int indexInCurrVec;
int currVecReservedSize;
std::vector<RowColVal> * vList[nVectorsMax];
ResultMatContrib();
~ResultMatContrib();
void addContrib(int row, int col, ergo_real value);
const RowColVal & fetchNextContrib(int & currVecIndexForFetch, int & indexInCurrVecForFetch) const;
};
struct box_struct {
// General stuff
box_struct_basic basicBox;
// Stuff related to J
distr_list_description_struct branchListForJ[MAX_NO_OF_BRANCHES];
int branchIndexListForJ[MAX_NO_OF_BRANCHES];
int branchCountListForJ[MAX_NO_OF_BRANCHES];
// Stuff related to K
distr_list_description_struct distrListForK;
// Constructor
box_struct();
};
struct JK_contribs_buffer_struct {
ergo_real* summedIntegralList;
ergo_real* primitiveIntegralList;
ergo_real* primitiveIntegralList_work;
ergo_real* partial_dmat_1;
ergo_real* partial_dmat_2; // used in non-symmetric case
ergo_real* partial_K_1;
ergo_real* partial_K_2; // used in non-symmetric case
};
ergo_real get_max_abs_vector_element(int n, const ergo_real* vector);
void
allocate_buffers_needed_by_integral_code(const IntegralInfo & integralInfo,
int maxNoOfMonomials,
int basisFuncListCount_max,
JK_contribs_buffer_struct* bufferStruct);
void
free_buffers_needed_by_integral_code(JK_contribs_buffer_struct* bufferStruct);
int
get_related_integrals_h(const IntegralInfo & integralInfo,
const JK::ExchWeights & CAM_params,
int n1max, int noOfMonomials_1,
int n2max, int noOfMonomials_2,
ergo_real dx0,
ergo_real dx1,
ergo_real dx2,
ergo_real alpha1,
ergo_real alpha2,
ergo_real alpha0,
ergo_real* primitiveIntegralList,
ergo_real* primitiveIntegralList_work,
ergo_real resultPreFactor);
void
compute_extent_for_list_of_distributions(int n,
DistributionSpecStructLabeled* distrList,
ergo_real threshold,
ergo_real maxLimitingFactor,
ergo_real maxabsDmatelement);
int
get_list_of_labeled_distrs_maxLimitingFactor(const BasisInfoStruct & basisInfo,
const IntegralInfo & integralInfo,
ergo_real threshold,
ergo_real* resultMaxLimitingFactor,
ergo_real maxDensityMatrixElement);
int
get_list_of_labeled_distrs(const BasisInfoStruct & basisInfo,
const IntegralInfo & integralInfo,
ergo_real threshold,
DistributionSpecStructLabeled* resultList,
int maxCountDistrs,
ergo_real maxLimitingFactor,
const ergo_real* dens,
ergo_real maxDensityMatrixElement);
int
create_box_system_and_reorder_distrs(int distrCount,
DistributionSpecStructLabeled* distrList,
ergo_real toplevelBoxSize,
BoxSystem & boxSystem);
#endif
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