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Added tail correction to fix gcmc

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This commit is contained in:
Marshall McDonnell
2018-07-11 15:59:48 -04:00
parent f288331874
commit aa705f6122
1 changed files with 8 additions and 0 deletions
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8
src/MC/fix_gcmc.cpp
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@ -1589,6 +1589,7 @@ void FixGCMC::attempt_atomic_deletion_full()
} }
} }
if (force->kspace) force->kspace->qsum_qsq(); if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
double energy_after = energy_full(); double energy_after = energy_full();
if (random_equal->uniform() < if (random_equal->uniform() <
@ -1607,6 +1608,7 @@ void FixGCMC::attempt_atomic_deletion_full()
if (q_flag) atom->q[i] = q_tmp; if (q_flag) atom->q[i] = q_tmp;
} }
if (force->kspace) force->kspace->qsum_qsq(); if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
energy_stored = energy_before; energy_stored = energy_before;
} }
update_gas_atoms_list(); update_gas_atoms_list();
@ -1700,6 +1702,7 @@ void FixGCMC::attempt_atomic_insertion_full()
comm->borders(); comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
if (force->kspace) force->kspace->qsum_qsq(); if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
double energy_after = energy_full(); double energy_after = energy_full();
if (energy_after < MAXENERGYTEST && if (energy_after < MAXENERGYTEST &&
@ -1712,6 +1715,7 @@ void FixGCMC::attempt_atomic_insertion_full()
atom->natoms--; atom->natoms--;
if (proc_flag) atom->nlocal--; if (proc_flag) atom->nlocal--;
if (force->kspace) force->kspace->qsum_qsq(); if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
energy_stored = energy_before; energy_stored = energy_before;
} }
update_gas_atoms_list(); update_gas_atoms_list();
@ -1949,6 +1953,7 @@ void FixGCMC::attempt_molecule_deletion_full()
} }
} }
if (force->kspace) force->kspace->qsum_qsq(); if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
double energy_after = energy_full(); double energy_after = energy_full();
// energy_before corrected by energy_intra // energy_before corrected by energy_intra
@ -1981,6 +1986,7 @@ void FixGCMC::attempt_molecule_deletion_full()
} }
} }
if (force->kspace) force->kspace->qsum_qsq(); if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
} }
update_gas_atoms_list(); update_gas_atoms_list();
delete[] tmpmask; delete[] tmpmask;
@ -2151,6 +2157,7 @@ void FixGCMC::attempt_molecule_insertion_full()
comm->borders(); comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
if (force->kspace) force->kspace->qsum_qsq(); if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
double energy_after = energy_full(); double energy_after = energy_full();
// energy_after corrected by energy_intra // energy_after corrected by energy_intra
@ -2181,6 +2188,7 @@ void FixGCMC::attempt_molecule_insertion_full()
} else i++; } else i++;
} }
if (force->kspace) force->kspace->qsum_qsq(); if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
} }
update_gas_atoms_list(); update_gas_atoms_list();
} }