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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5170 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-10-27 16:35:47 +00:00
parent 5c7cadb89a
commit eb967e3b59
1 changed files with 8 additions and 6 deletions
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14
src/USER-EWALDN/ewald_n.cpp
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@ -93,13 +93,14 @@ void EwaldN::init()
//dielectric = force->dielectric;
mumurd2e = dielectric = 1.0;
int tmp;
Pair *pair = force->pair;
int *ptr = pair ? (int *) pair->extract("ewald_order") : NULL;
double *cutoff = pair ? (double *) pair->extract("cut_coul") : NULL;
int *ptr = pair ? (int *) pair->extract("ewald_order",tmp) : NULL;
double *cutoff = pair ? (double *) pair->extract("cut_coul",tmp) : NULL;
if (!(ptr||cutoff))
error->all("KSpace style is incompatible with Pair style");
int ewald_order = ptr ? *((int *) ptr) : 1<<1;
int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix")) : GEOMETRIC;
int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : GEOMETRIC;
memset(function, 0, EWALD_NFUNCS*sizeof(int));
for (int i=0; i<=EWALD_NORDER; ++i) // transcribe order
if (ewald_order&(1<<i)) { // from pair_style
@ -294,18 +295,19 @@ void EwaldN::coefficients() // set up pre-factors
void EwaldN::init_coeffs() // local pair coeffs
{
int tmp;
int n = atom->ntypes;
if (function[1]) { // geometric 1/r^6
double **b = (double **) force->pair->extract("B");
double **b = (double **) force->pair->extract("B",tmp);
delete [] B;
B = new double[n+1];
bytes += (n+1)*sizeof(double);
for (int i=0; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
}
if (function[2]) { // arithmetic 1/r^6
double **epsilon = (double **) force->pair->extract("epsilon");
double **sigma = (double **) force->pair->extract("sigma");
double **epsilon = (double **) force->pair->extract("epsilon",tmp);
double **sigma = (double **) force->pair->extract("sigma",tmp);
if (!(epsilon&&sigma))
error->all("epsilon or sigma reference not set by pair style in ewald/n");
double eps_i, sigma_i, sigma_n, *bi = B = new double[7*n+7];