ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge pull request #1469 from julient31/pppm_spin

Browse Source 
Adding PPPM and Ewald solvers for electric dipoles and magnetic spins
This commit is contained in:
Axel Kohlmeyer
2019-06-12 14:50:18 -04:00
committed by GitHub
parent 0b25d2feef 7a33d1e328
commit daa53e3008
49 changed files with 7573 additions and 35 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/kspace.cpp
View File

@ -37,7 +37,7 @@ KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp)
virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
triclinic_support = 1;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0;
compute_flag = 1;
group_group_enable = 0;
stagger_flag = 0;
@ -190,6 +190,8 @@ void KSpace::pair_check()
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (dipoleflag && !force->pair->dipoleflag)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (spinflag && !force->pair->spinflag)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (tip4pflag && !force->pair->tip4pflag)
error->all(FLERR,"KSpace style is incompatible with Pair style");
@ -266,7 +268,7 @@ void KSpace::ev_setup(int eflag, int vflag, int alloc)
called initially, when particle count changes, when charges are changed
------------------------------------------------------------------------- */
void KSpace::qsum_qsq()
void KSpace::qsum_qsq(int warning_flag)
{
const double * const q = atom->q;
const int nlocal = atom->nlocal;
@ -283,7 +285,7 @@ void KSpace::qsum_qsq()
MPI_Allreduce(&qsum_local,&qsum,1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&qsqsum_local,&qsqsum,1,MPI_DOUBLE,MPI_SUM,world);
if ((qsqsum == 0.0) && (comm->me == 0) && warn_nocharge) {
if ((qsqsum == 0.0) && (comm->me == 0) && warn_nocharge && warning_flag) {
error->warning(FLERR,"Using kspace solver on system with no charge");
warn_nocharge = 0;
}