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

make gamma and dgamma inline functions for extra speed.

Browse Source
This commit is contained in:
Axel Kohlmeyer
2013-01-14 18:51:54 +01:00
parent 26877613a9
commit bf35e0cdc3
2 changed files with 39 additions and 46 deletions
Download Patch File Download Diff File Expand all files Collapse all files

44
src/kspace.cpp
View File

@ -241,50 +241,6 @@ 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) {
int split_order = order/2;
double g = gcons[split_order][0];
double rho2 = rho*rho;
double rho_n = rho2;
for (int n=1; n<=split_order; n++) {
g += gcons[split_order][n]*rho_n;
rho_n *= rho2;
}
return g;
}
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) {
int split_order = order/2;
double dg = dgcons[split_order][0]*rho;
double rho2 = rho*rho;
double rho_n = rho*rho2;
for (int n=1; n<split_order; n++) {
dg += dgcons[split_order][n]*rho_n;
rho_n *= rho2;
}
return dg;
}
else
return (-1.0/rho/rho);
}
/* ----------------------------------------------------------------------
modify parameters of the KSpace style
------------------------------------------------------------------------- */