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Releasing MSM "v2" for LAMMPS.

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8831 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi
2012-10-01 17:47:47 +00:00
parent f88ddd343c
commit c02f4b07a2
2 changed files with 89 additions and 15 deletions
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101
src/kspace.cpp
View File

@ -54,6 +54,57 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
datamask = ALL_MASK;
datamask_ext = ALL_MASK;
split_order = 2;
memory->create(gcons,7,7,"kspace:gcons");
gcons[2][0] = 15.0 / 8.0;
gcons[2][1] = -5.0 / 4.0;
gcons[2][2] = 3.0 / 8.0;
gcons[3][0] = 35.0 / 16.0;
gcons[3][1] = -35.0 / 16.0;
gcons[3][2] = 21.0 / 16.0;
gcons[3][3] = -5.0 / 16.0;
gcons[4][0] = 315.0 / 128.0;
gcons[4][1] = -105.0 / 32.0;
gcons[4][2] = 189.0 / 64.0;
gcons[4][3] = -45.0 / 32.0;
gcons[4][4] = 35.0 / 128.0;
gcons[5][0] = 693.0 / 256.0;
gcons[5][1] = -1155.0 / 256.0;
gcons[5][2] = 693.0 / 128.0;
gcons[5][3] = -495.0 / 128.0;
gcons[5][4] = 385.0 / 256.0;
gcons[5][5] = -63.0 / 256.0;
gcons[6][0] = 3003.0 / 1024.0;
gcons[6][1] = -3003.0 / 512.0;
gcons[6][2] = 9009.0 / 1024.0;
gcons[6][3] = -2145.0 / 256.0;
gcons[6][4] = 5005.0 / 1024.0;
gcons[6][5] = -819.0 / 512.0;
gcons[6][6] = 231.0 / 1024.0;
memory->create(dgcons,7,6,"kspace:dgcons");
dgcons[2][0] = -5.0 / 2.0;
dgcons[2][1] = 3.0 / 2.0;
dgcons[3][0] = -35.0 / 8.0;
dgcons[3][1] = 21.0 / 4.0;
dgcons[3][2] = -15.0 / 8.0;
dgcons[4][0] = -105.0 / 16.0;
dgcons[4][1] = 189.0 / 16.0;
dgcons[4][2] = -135.0 / 16.0;
dgcons[4][3] = 35.0 / 16.0;
dgcons[5][0] = -1155.0 / 128.0;
dgcons[5][1] = 693.0 / 32.0;
dgcons[5][2] = -1485.0 / 64.0;
dgcons[5][3] = 385.0 / 32.0;
dgcons[5][4] = -315.0 / 128.0;
dgcons[6][0] = -3003.0 / 256.0;
dgcons[6][1] = 9009.0 / 256.0;
dgcons[6][2] = -6435.0 / 128.0;
dgcons[6][3] = 5005.0 / 128.0;
dgcons[6][4] = -4095.0 / 256.0;
dgcons[6][5] = 693.0 / 256.0;
}
/* ---------------------------------------------------------------------- */
@ -62,6 +113,8 @@ KSpace::~KSpace()
{
memory->destroy(eatom);
memory->destroy(vatom);
memory->destroy(gcons);
memory->destroy(dgcons);
}
/* ---------------------------------------------------------------------- */
@ -154,7 +207,7 @@ double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
else if (nctb <= 16) table_accuracy = empirical_precision[nctb];
else table_accuracy = empirical_precision[16];
table_accuracy *= q2_over_sqrt;
if (table_accuracy > spr)
if ((table_accuracy > spr) && (comm->me == 0))
error->warning(FLERR,"For better accuracy use 'pair_modify table 0'");
}
@ -166,27 +219,41 @@ double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
see Eq 4 from Parallel Computing 35 (2009) 164<36>177
------------------------------------------------------------------------- */
double KSpace::gamma(const double &rho)
double KSpace::gamma(const double &rho)
{
if (rho <= 1){
if (rho <= 1) {
double g = gcons[split_order][0];
double rho2 = rho*rho;
return (15.0/8.0 - 5.0*rho2/4.0 + 3.0*rho2*rho2/8.0);
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)
return (-5.0*rho/2.0 + 3.0*rho*rho*rho/2.0);
else
return (-1.0/rho/rho);
see Eq 4 from Parallel Computing 35 (2009) 164-177
------------------------------------------------------------------------- */
double KSpace::dgamma(const double &rho)
{
if (rho <= 1) {
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);
}
/* ----------------------------------------------------------------------
@ -209,6 +276,12 @@ void KSpace::modify_params(int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
order = atoi(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"splitorder") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
split_order = atoi(arg[iarg+1]);
if (split_order < 2 || split_order > 6)
error->all(FLERR,"Illegal kspace_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"force") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
accuracy_absolute = atof(arg[iarg+1]);

3
src/kspace.h
View File

@ -62,11 +62,12 @@ class KSpace : protected Pointers {
protected:
int gridflag,gewaldflag,differentiation_flag;
int order;
int order,split_order;
int slabflag;
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