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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10067 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2013-06-10 23:41:22 +00:00
parent c1ecc75d5b
commit 804524624d
1 changed files with 11 additions and 11 deletions
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22
src/kspace.h
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@ -44,6 +44,17 @@ class KSpace : protected Pointers {
int dispersionflag; // 1 if a LJ/dispersion solver
int tip4pflag; // 1 if a TIP4P solver
int dipoleflag; // 1 if a dipole solver
int differentiation_flag;
int slabflag;
double slab_volfactor;
int order,order_6;
double accuracy; // accuracy of KSpace solver (force units)
double accuracy_absolute; // user-specifed accuracy in force units
double accuracy_relative; // user-specified dimensionless accuracy
// accurary = acc_rel * two_charge_force
double two_charge_force; // force in user units of two point
// charges separated by 1 Angstrom
double g_ewald,g_ewald_6;
int nx_pppm,ny_pppm,nz_pppm; // global FFT grid for Coulombics
@ -133,23 +144,12 @@ class KSpace : protected Pointers {
protected:
int gridflag,gridflag_6;
int gewaldflag,gewaldflag_6;
int order,order_6;
int minorder,overlap_allowed;
int differentiation_flag;
int slabflag;
int adjust_cutoff_flag;
int suffix_flag; // suffix compatibility flag
double scale;
double slab_volfactor;
double **gcons,**dgcons; // accumulated per-atom energy/virial
double accuracy; // accuracy of KSpace solver (force units)
double accuracy_absolute; // user-specifed accuracy in force units
double accuracy_relative; // user-specified dimensionless accuracy
// accurary = acc_rel * two_charge_force
double two_charge_force; // force in user units of two point
// charges separated by 1 Angstrom
int evflag,evflag_atom;
int eflag_either,eflag_global,eflag_atom;
int vflag_either,vflag_global,vflag_atom;