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Fix getEnergy bug with index jj <> kk

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This commit is contained in:
Alejandro Gallo 2021-10-05 16:49:30 +02:00
parent 7844f15deb
commit 0a861618fd
2 changed files with 2 additions and 2 deletions
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atrip.org
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@ -1480,7 +1480,7 @@ namespace atrip {
const size_t iend( std::min( No, ii+blockSize) ); const size_t iend( std::min( No, ii+blockSize) );
for (size_t k(kk); k < kend; k++){ for (size_t k(kk); k < kend; k++){
const double ek(epsi[k]); const double ek(epsi[k]);
const size_t jstart = jj > k ? kk : k; const size_t jstart = jj > k ? jj : k;
for (size_t j(jstart); j < jend; j++){ for (size_t j(jstart); j < jend; j++){
const double ej(epsi[j]); const double ej(epsi[j]);
double facjk( j == k ? 0.5 : 1.0); double facjk( j == k ? 0.5 : 1.0);

2
include/atrip/Equations.hpp
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@ -23,7 +23,7 @@ namespace atrip {
const size_t iend( std::min( No, ii+blockSize) ); const size_t iend( std::min( No, ii+blockSize) );
for (size_t k(kk); k < kend; k++){ for (size_t k(kk); k < kend; k++){
const double ek(epsi[k]); const double ek(epsi[k]);
const size_t jstart = jj > k ? kk : k; const size_t jstart = jj > k ? jj : k;
for (size_t j(jstart); j < jend; j++){ for (size_t j(jstart); j < jend; j++){
const double ej(epsi[j]); const double ej(epsi[j]);
double facjk( j == k ? 0.5 : 1.0); double facjk( j == k ? 0.5 : 1.0);