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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_J_mm_utils.cc
\brief Utility functions related to multipole method, used in
construction of the Coulomb matrix J.
@author: Elias Rudberg <em>responsible</em>.
*/
#include "integrals_2el_J_mm_utils.h"
#include "box_system.h"
/* Returns 0 or 1 (or -1 on error) */
int
check_if_multipoles_can_be_used(const IntegralInfo & integralInfo,
ergo_real threshold,
const ergo_real* boxCenterCoords_1,
const ergo_real* boxCenterCoords_2,
ergo_real boxWidth,
const distr_org_struct & org_1,
const distr_org_mm_struct & org_mm_1,
const distr_org_struct & org_2,
const distr_org_mm_struct & org_mm_2) {
// check if multipoles can be used.
// start by computing the minimum distance between the boxes.
// We assume that both boxes have the same width.
bool sameBox = true;
ergo_real dxList[3];
for(int coordIndex = 0; coordIndex< 3; coordIndex++) {
ergo_real x1 = boxCenterCoords_1[coordIndex];
ergo_real x2 = boxCenterCoords_2[coordIndex];
ergo_real dx = template_blas_fabs(x1 - x2);
ergo_real width = boxWidth;
if(dx > width)
dxList[coordIndex] = dx - width;
else
dxList[coordIndex] = 0;
// If boxes 1 and 2 are the same we get dxList[coordIndex]=0, so to detect that case we also check if dx is significant, then we know it is not the same box.
if(dx > width/2)
sameBox = false;
}
ergo_real sumOfSquares = 0;
for(int coordIndex = 0; coordIndex< 3; coordIndex++)
sumOfSquares += dxList[coordIndex] * dxList[coordIndex];
ergo_real distance = template_blas_sqrt(sumOfSquares);
ergo_real maxDistanceOutsideBox_1 = org_1.data.maxDistanceOutsideBox;
ergo_real maxDistanceOutsideBox_2 = org_2.data.maxDistanceOutsideBox;
int useMultipoleDescription = 0;
if(sameBox == false && distance >= maxDistanceOutsideBox_1 + maxDistanceOutsideBox_2) {
// The distance is OK.
// We also want to check that the multipole degree needed is not too high.
// For that we need max norms of subvectors for distrs of both branches.
// First the case with distrs of 1 interacting with multipole of 2
ergo_real r_1 = get_min_distance_from_point_to_box(boxCenterCoords_1, boxWidth / 2,
org_mm_2.data.multipole.centerCoords);
int degreeNeeded_1 =
integralInfo.GetMMLimitTable().get_minimum_multipole_degree_needed(r_1,
&org_mm_2.data.multipole,
MAX_MULTIPOLE_DEGREE_BASIC,
org_mm_1.data.maxMomentVectorNormForDistrsList,
threshold);
if(degreeNeeded_1 < 0)
return -1;
// Now the case with distrs of 2 interacting with multipole of 1
ergo_real r_2 = get_min_distance_from_point_to_box(boxCenterCoords_2, boxWidth / 2,
org_mm_1.data.multipole.centerCoords);
int degreeNeeded_2 =
integralInfo.GetMMLimitTable().get_minimum_multipole_degree_needed(r_2,
&org_mm_1.data.multipole,
MAX_MULTIPOLE_DEGREE_BASIC,
org_mm_2.data.maxMomentVectorNormForDistrsList,
threshold);
if(degreeNeeded_2 < 0)
return -1;
// We need some margin compared to MAX_MULTIPOLE_DEGREE, because
// in some cases the box multipole is alternating between
// odd/even large/small elements. Therefore we increase
// degreeNeeded_1 and degreeNeeded_2 by 1 here.
degreeNeeded_1++;
degreeNeeded_2++;
if(degreeNeeded_1 < MAX_MULTIPOLE_DEGREE && degreeNeeded_2 < MAX_MULTIPOLE_DEGREE)
useMultipoleDescription = 1;
}
return useMultipoleDescription;
}
int
create_list_of_multipoles_for_box(const IntegralInfo& integralInfo,
const distr_org_struct & org,
multipole_struct_small* result_multipoleList) {
int batchCount = org.batchList.size();
if(batchCount == 0)
return 0;
// create list of multipoles
const batch_struct* batchList = &org.batchList[0];
const cluster_struct* clusterList = &org.clusterList[0];
const distr_group_struct* groupList = &org.groupList[0];
const minimal_distr_struct* minimalDistrList = &org.minimalDistrList[0];
int count_temp = 0;
for(int batchIndex = 0; batchIndex < batchCount; batchIndex++) {
int clusterCount = batchList[batchIndex].noOfClusters;
int cluster_start = batchList[batchIndex].clusterStartIndex;
for(int clusterIndex = cluster_start; clusterIndex < cluster_start + clusterCount; clusterIndex++) {
int group_start = clusterList[clusterIndex].groupStartIndex;
int group_end = group_start + clusterList[clusterIndex].noOfGroups;
for(int groupIndex = group_start; groupIndex < group_end; groupIndex++) {
const distr_group_struct* currGroup = &groupList[groupIndex];
int distr_start = currGroup->startIndex;
int distr_end = distr_start + currGroup->distrCount;
for(int distrIndex = distr_start; distrIndex < distr_end; distrIndex++) {
int monomialIndex = minimalDistrList[distrIndex].monomialIndex;
ergo_real coeff = minimalDistrList[distrIndex].coeff;
// get monomialInts from monomialIndex
DistributionSpecStruct distr;
distr.monomialInts[0] = integralInfo.monomial_info.monomial_list[monomialIndex].ix;
distr.monomialInts[1] = integralInfo.monomial_info.monomial_list[monomialIndex].iy;
distr.monomialInts[2] = integralInfo.monomial_info.monomial_list[monomialIndex].iz;
distr.coeff = coeff;
distr.exponent = currGroup->exponent;
distr.centerCoords[0] = currGroup->centerCoords[0];
distr.centerCoords[1] = currGroup->centerCoords[1];
distr.centerCoords[2] = currGroup->centerCoords[2];
multipole_struct_small multipole;
if(compute_multipole_moments(integralInfo, &distr, &multipole) != 0) {
do_output(LOG_CAT_ERROR, LOG_AREA_INTEGRALS, "error in compute_multipole_moments");
return -1;
}
result_multipoleList[count_temp] = multipole;
count_temp++;
} // END FOR distrIndex
} // END FOR groupIndex
} // END FOR clusterIndex
} // END FOR batchIndex
return 0;
}
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