Added tail correction to fix gcmc (aa705f61) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+8 −0

Original line number	Diff line number	Diff line
		@@ -1589,6 +1589,7 @@ void FixGCMC::attempt_atomic_deletion_full()
		}
		}
		if (force->kspace) force->kspace->qsum_qsq();
		if (force->pair->tail_flag) force->pair->reinit();
		double energy_after = energy_full();

		if (random_equal->uniform() <
		@@ -1607,6 +1608,7 @@ void FixGCMC::attempt_atomic_deletion_full()
		if (q_flag) atom->q[i] = q_tmp;
		}
		if (force->kspace) force->kspace->qsum_qsq();
		if (force->pair->tail_flag) force->pair->reinit();
		energy_stored = energy_before;
		}
		update_gas_atoms_list();
		@@ -1700,6 +1702,7 @@ void FixGCMC::attempt_atomic_insertion_full()
		comm->borders();
		if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
		if (force->kspace) force->kspace->qsum_qsq();
		if (force->pair->tail_flag) force->pair->reinit();
		double energy_after = energy_full();

		if (energy_after < MAXENERGYTEST &&
		@@ -1712,6 +1715,7 @@ void FixGCMC::attempt_atomic_insertion_full()
		atom->natoms--;
		if (proc_flag) atom->nlocal--;
		if (force->kspace) force->kspace->qsum_qsq();
		if (force->pair->tail_flag) force->pair->reinit();
		energy_stored = energy_before;
		}
		update_gas_atoms_list();
		@@ -1949,6 +1953,7 @@ void FixGCMC::attempt_molecule_deletion_full()
		}
		}
		if (force->kspace) force->kspace->qsum_qsq();
		if (force->pair->tail_flag) force->pair->reinit();
		double energy_after = energy_full();

		// 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->pair->tail_flag) force->pair->reinit();
		}
		update_gas_atoms_list();
		delete[] tmpmask;
		@@ -2151,6 +2157,7 @@ void FixGCMC::attempt_molecule_insertion_full()
		comm->borders();
		if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
		if (force->kspace) force->kspace->qsum_qsq();
		if (force->pair->tail_flag) force->pair->reinit();
		double energy_after = energy_full();

		// energy_after corrected by energy_intra
		@@ -2181,6 +2188,7 @@ void FixGCMC::attempt_molecule_insertion_full()
		} else i++;
		}
		if (force->kspace) force->kspace->qsum_qsq();
		if (force->pair->tail_flag) force->pair->reinit();
		}
		update_gas_atoms_list();
		}

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