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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_K_prep_groups.cc
\brief Code for preparing basis function group information to be
used for computing the Hartree-Fock exchange matrix K.
@author: Elias Rudberg <em>responsible</em>.
*/
#include "integrals_2el_K_prep_groups.h"
int prep_info_for_K(int maxCount,
distr_org_struct & org,
int distrCountCurrBox,
const ergo_real* multipoleNormVectorList,
const int* multipoleDegreeList,
const ergo_real* limitingFactorList,
const int* basisFuncGroupList1,
const int* basisFuncGroupList2) {
// go through all distrs of this box, and update basisFuncGroupInfoList accordingly.
std::vector<basis_func_group_info_for_box> basisFuncGroupInfoListForK_tmp(maxCount);
int count = 0;
for(int jjj = 0; jjj < distrCountCurrBox; jjj++) {
const ergo_real* multipoleNormVectorList_curr = NULL;
if(multipoleNormVectorList)
multipoleNormVectorList_curr = &multipoleNormVectorList[jjj*(MAX_MULTIPOLE_DEGREE_BASIC+1)];
int multipoleDegree_curr = 0;
if(multipoleDegreeList)
multipoleDegree_curr = multipoleDegreeList[jjj];
int basisFuncGroup_1 = basisFuncGroupList1[jjj];
int basisFuncGroup_2 = basisFuncGroupList2[jjj];
ergo_real CS_factor = limitingFactorList[jjj];
// check if basisFuncGroup_1 and/or basisFuncGroup_2 is already present
int foundIndex_1 = -1;
int foundIndex_2 = -1;
if(count > maxCount) {
do_output(LOG_CAT_ERROR, LOG_AREA_INTEGRALS, "error doing basisFuncGroupInfoList: (count > maxCount)");
return -1;
}
for(int k = 0; k < count; k++) {
if(basisFuncGroupInfoListForK_tmp[k].basisFuncGroupIndex == basisFuncGroup_1)
foundIndex_1 = k;
if(basisFuncGroupInfoListForK_tmp[k].basisFuncGroupIndex == basisFuncGroup_2)
foundIndex_2 = k;
}
if(foundIndex_1 >= 0) {
// check if max_CS_factor needs updating
if(CS_factor > basisFuncGroupInfoListForK_tmp[foundIndex_1].max_CS_factor)
basisFuncGroupInfoListForK_tmp[foundIndex_1].max_CS_factor = CS_factor;
if(multipoleDegreeList) {
// modfy maxMomentVectorNormList if needed.
if(multipoleDegree_curr > basisFuncGroupInfoListForK_tmp[foundIndex_1].maxMultipoleDegree)
basisFuncGroupInfoListForK_tmp[foundIndex_1].maxMultipoleDegree = multipoleDegree_curr;
if(multipoleNormVectorList_curr) {
for(int l = 0; l <= MAX_MULTIPOLE_DEGREE_BASIC; l++) {
if(multipoleNormVectorList_curr[l] > basisFuncGroupInfoListForK_tmp[foundIndex_1].maxMomentVectorNormList[l])
basisFuncGroupInfoListForK_tmp[foundIndex_1].maxMomentVectorNormList[l] = multipoleNormVectorList_curr[l];
}
}
}
}
else {
// add new entry for basisFuncGroup_1
if(count >= maxCount) {
do_output(LOG_CAT_ERROR, LOG_AREA_INTEGRALS, "error doing basisFuncGroupInfoList: (count >= maxCount)");
return -1;
}
basisFuncGroupInfoListForK_tmp[count].basisFuncGroupIndex = basisFuncGroup_1;
basisFuncGroupInfoListForK_tmp[count].max_CS_factor = CS_factor;
basisFuncGroupInfoListForK_tmp[count].maxMultipoleDegree = multipoleDegree_curr;
if(multipoleNormVectorList_curr) {
for(int l = 0; l <= MAX_MULTIPOLE_DEGREE_BASIC; l++)
basisFuncGroupInfoListForK_tmp[count].maxMomentVectorNormList[l] = multipoleNormVectorList_curr[l];
}
count++;
}
if(basisFuncGroup_2 != basisFuncGroup_1) {
if(foundIndex_2 >= 0) {
// check if maxSize needs updating
if(CS_factor > basisFuncGroupInfoListForK_tmp[foundIndex_2].max_CS_factor)
basisFuncGroupInfoListForK_tmp[foundIndex_2].max_CS_factor = CS_factor;
if(multipoleDegreeList) {
// modfy maxMomentVectorNormList if needed.
if(multipoleDegree_curr > basisFuncGroupInfoListForK_tmp[foundIndex_2].maxMultipoleDegree)
basisFuncGroupInfoListForK_tmp[foundIndex_2].maxMultipoleDegree = multipoleDegree_curr;
for(int l = 0; l <= MAX_MULTIPOLE_DEGREE_BASIC; l++) {
if(multipoleNormVectorList_curr[l] > basisFuncGroupInfoListForK_tmp[foundIndex_2].maxMomentVectorNormList[l])
basisFuncGroupInfoListForK_tmp[foundIndex_2].maxMomentVectorNormList[l] = multipoleNormVectorList_curr[l];
}
}
}
else {
// add new entry for basisFuncGroup_2
if(count >= maxCount) {
do_output(LOG_CAT_ERROR, LOG_AREA_INTEGRALS, "error doing basisFuncGroupInfoList: (count >= maxCount)");
return -1;
}
basisFuncGroupInfoListForK_tmp[count].basisFuncGroupIndex = basisFuncGroup_2;
basisFuncGroupInfoListForK_tmp[count].max_CS_factor = CS_factor;
basisFuncGroupInfoListForK_tmp[count].maxMultipoleDegree = multipoleDegree_curr;
if(multipoleNormVectorList_curr) {
for(int l = 0; l <= MAX_MULTIPOLE_DEGREE_BASIC; l++)
basisFuncGroupInfoListForK_tmp[count].maxMomentVectorNormList[l] = multipoleNormVectorList_curr[l];
}
count++;
}
}
// OK, distr j done
} // END FOR j
org.basisFuncGroupInfoListForK.resize(count);
for(int i = 0; i < count; i++)
org.basisFuncGroupInfoListForK[i] = basisFuncGroupInfoListForK_tmp[i];
return 0;
}
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