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Adding MSM stuff to kspace.cpp/h.

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8779 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi
2012-09-13 19:59:27 +00:00
parent ef70a452da
commit 20a11e138a
2 changed files with 37 additions and 3 deletions
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34
src/kspace.cpp
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@ -161,6 +161,34 @@ double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
return table_accuracy;
}
/* ----------------------------------------------------------------------
compute gamma for MSM and pair styles
see Eq 4 from Parallel Computing 35 (2009) 164<36>177
------------------------------------------------------------------------- */
double KSpace::gamma(const double &rho)
{
if (rho <= 1){
double rho2 = rho*rho;
return (15.0/8.0 - 5.0*rho2/4.0 + 3.0*rho2*rho2/8.0);
}
else
return (1.0/rho);
}
/* ----------------------------------------------------------------------
compute the derivative of gamma for MSM and pair styles
see Eq 4 from Parallel Computing 35 (2009) 164-177
------------------------------------------------------------------------- */
double KSpace::dgamma(const double &rho)
{
if (rho <= 1)
return (-5.0*rho/2.0 + 3.0*rho*rho*rho/2.0);
else
return (-1.0/rho/rho);
}
/* ----------------------------------------------------------------------
modify parameters of the KSpace style
------------------------------------------------------------------------- */
@ -171,9 +199,9 @@ void KSpace::modify_params(int narg, char **arg)
while (iarg < narg) {
if (strcmp(arg[iarg],"mesh") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
nx_pppm = atoi(arg[iarg+1]);
ny_pppm = atoi(arg[iarg+2]);
nz_pppm = atoi(arg[iarg+3]);
nx_pppm = nx_msm_max = atoi(arg[iarg+1]);
ny_pppm = ny_msm_max = atoi(arg[iarg+2]);
nz_pppm = nz_msm_max = atoi(arg[iarg+3]);
if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0) gridflag = 0;
else gridflag = 1;
iarg += 4;