single functions for CORESHELL styles are not implemented

This commit is contained in:
Axel Kohlmeyer
2020-07-04 23:40:28 -04:00
parent 585466929f
commit 8f6e454522
4 changed files with 4 additions and 0 deletions

View File

@ -41,6 +41,7 @@ using namespace LAMMPS_NS;
PairBornCoulLongCS::PairBornCoulLongCS(LAMMPS *lmp) : PairBornCoulLong(lmp) PairBornCoulLongCS::PairBornCoulLongCS(LAMMPS *lmp) : PairBornCoulLong(lmp)
{ {
ewaldflag = pppmflag = 1; ewaldflag = pppmflag = 1;
single_enable = 0; // TODO: single function does not match compute
ftable = NULL; ftable = NULL;
writedata = 1; writedata = 1;
} }

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@ -41,6 +41,7 @@ using namespace LAMMPS_NS;
PairCoulLongCS::PairCoulLongCS(LAMMPS *lmp) : PairCoulLong(lmp) PairCoulLongCS::PairCoulLongCS(LAMMPS *lmp) : PairCoulLong(lmp)
{ {
ewaldflag = pppmflag = 1; ewaldflag = pppmflag = 1;
single_enable = 0; // TODO: single function does not match compute
ftable = NULL; ftable = NULL;
qdist = 0.0; qdist = 0.0;
} }

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@ -38,6 +38,7 @@ PairLJClass2CoulLongCS::PairLJClass2CoulLongCS(LAMMPS *lmp) : PairLJClass2CoulLo
{ {
ewaldflag = pppmflag = 1; ewaldflag = pppmflag = 1;
respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed
single_enable = 0; // TODO: single function does not match compute
writedata = 1; writedata = 1;
ftable = NULL; ftable = NULL;
} }

View File

@ -42,6 +42,7 @@ PairLJCutCoulLongCS::PairLJCutCoulLongCS(LAMMPS *lmp) : PairLJCutCoulLong(lmp)
{ {
ewaldflag = pppmflag = 1; ewaldflag = pppmflag = 1;
respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed
single_enable = 0; // TODO: single function does not match compute
writedata = 1; writedata = 1;
ftable = NULL; ftable = NULL;
qdist = 0.0; qdist = 0.0;