ICODE-ADC/lammps
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Commit1 JT 081618

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- converted pppm_spin for long range spin-spin interactions
- modified kspace, pair,and pair_hybrid to add spinflag
This commit is contained in:
julient31
2018-08-16 10:13:18 -06:00
parent e1ab38439b
commit 5e287033f7
8 changed files with 70 additions and 88 deletions
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src/kspace.cpp
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@ -37,7 +37,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : 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;
@ -192,6 +192,8 @@ 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");