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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10008 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-06-01 00:08:35 +00:00
parent ebfa383c9a
commit d56c38d62d
2 changed files with 5 additions and 4 deletions
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7
src/KSPACE/pppm_disp.cpp
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@ -1137,7 +1137,8 @@ void PPPMDisp::compute(int eflag, int vflag)
// 2d slab correction
if (slabflag) slabcorr(eflag);
energy = energy_1 + energy_6;
if (function[0]) energy += energy_1;
if (function[1]) energy += energy_6;
// convert atoms back from lamda to box coords
@ -4168,7 +4169,7 @@ void PPPMDisp::poisson_2s_ik(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2,
}
fft1_6->compute(work1_6,work1_6,1);
fft2_6->compute(work2_6,work2_6,1);
fft1_6->compute(work2_6,work2_6,1);
double s2 = scaleinv*scaleinv;
@ -4334,7 +4335,7 @@ void PPPMDisp::poisson_2s_ad(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2,
}
fft1_6->compute(work1_6,work1_6,1);
fft2_6->compute(work2_6,work2_6,1);
fft1_6->compute(work2_6,work2_6,1);
double s2 = scaleinv*scaleinv;

2
src/KSPACE/pppm_tip4p.cpp
View File

@ -388,6 +388,7 @@ void PPPMTIP4P::fieldforce_peratom()
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
// ek = 3 components of E-field on particle
double *q = atom->q;
double **x = atom->x;
@ -432,7 +433,6 @@ void PPPMTIP4P::fieldforce_peratom()
}
}
if (eflag_atom) {
if (type[i] != typeO) {
eatom[i] += q[i]*u_pa;