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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7184 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-10-24 20:28:02 +00:00
parent 11806a92a1
commit c6bbdcfbf2
71 changed files with 279 additions and 190 deletions
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32
src/KSPACE/pppm.cpp
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@ -155,7 +155,8 @@ void PPPM::init()
qdist = 0.0;
if (strcmp(force->kspace_style,"pppm/tip4p") == 0) {
if ( (strcmp(force->kspace_style,"pppm/tip4p") == 0) ||
(strcmp(force->kspace_style,"pppm/tip4p/proxy") == 0) ) {
if (force->pair == NULL)
error->all(FLERR,"KSpace style is incompatible with Pair style");
double *p_qdist = (double *) force->pair->extract("qdist",itmp);
@ -184,6 +185,16 @@ void PPPM::init()
alpha = qdist / (cos(0.5*theta) * blen);
}
// if we have a /proxy pppm version check if the pair style is compatible
if ( (strcmp(force->kspace_style,"pppm/proxy") == 0) ||
(strcmp(force->kspace_style,"pppm/tip4p/proxy") == 0) ) {
if (force->pair == NULL)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (strstr(force->pair_style,"pppm/") == NULL )
error->all(FLERR,"KSpace style is incompatible with Pair style");
}
// compute qsum & qsqsum and warn if not charge-neutral
qsum = qsqsum = 0.0;
@ -709,7 +720,7 @@ void PPPM::compute(int eflag, int vflag)
energy = energy_all;
energy *= 0.5*volume;
energy -= g_ewald*qsqsum/1.772453851 +
energy -= g_ewald*qsqsum/MY_PIS +
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
energy *= qqrd2e*scale;
}
@ -1515,8 +1526,7 @@ void PPPM::make_rho()
// clear 3d density array
FFT_SCALAR *vec = &density_brick[nzlo_out][nylo_out][nxlo_out];
for (i = 0; i < ngrid; i++) vec[i] = ZEROF;
memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,ngrid*sizeof(FFT_SCALAR));
// loop over my charges, add their contribution to nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
@ -1777,17 +1787,19 @@ void PPPM::compute_rho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy,
const FFT_SCALAR &dz)
{
int k,l;
FFT_SCALAR r1,r2,r3;
for (k = (1-order)/2; k <= order/2; k++) {
rho1d[0][k] = ZEROF;
rho1d[1][k] = ZEROF;
rho1d[2][k] = ZEROF;
r1 = r2 = r3 = ZEROF;
for (l = order-1; l >= 0; l--) {
rho1d[0][k] = rho_coeff[l][k] + rho1d[0][k]*dx;
rho1d[1][k] = rho_coeff[l][k] + rho1d[1][k]*dy;
rho1d[2][k] = rho_coeff[l][k] + rho1d[2][k]*dz;
r1 = rho_coeff[l][k] + r1*dx;
r2 = rho_coeff[l][k] + r2*dy;
r3 = rho_coeff[l][k] + r3*dz;
}
rho1d[0][k] = r1;
rho1d[1][k] = r2;
rho1d[2][k] = r3;
}
}