This commit is contained in:
Stan Moore
2021-01-07 21:49:25 -07:00
parent 7abab6dd0f
commit 91252176af
4 changed files with 10 additions and 10 deletions

View File

@ -127,7 +127,7 @@ void FFT3dKokkos<DeviceType>::timing1d(typename FFT_AT::t_FFT_SCALAR_1d d_in, in
in starting address of input data on this proc
out starting address of where output data for this proc
will be placed (can be same as in)
flag 1 for forward FFT, -1 for inverse FFT
flag 1 for forward FFT, -1 for backward FFT
plan plan returned by previous call to fft_3d_create_plan
------------------------------------------------------------------------- */
@ -805,7 +805,7 @@ void FFT3dKokkos<DeviceType>::bifactor(int n, int *factor1, int *factor2)
Arguments:
in starting address of input data on this proc, all set to 0.0
nsize size of in
flag 1 for forward FFT, -1 for inverse FFT
flag 1 for forward FFT, -1 for backward FFT
plan plan returned by previous call to fft_3d_create_plan
------------------------------------------------------------------------- */

View File

@ -1693,7 +1693,7 @@ void PPPMKokkos<DeviceType>::poisson_ik()
return;
}
// compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
// compute gradients of V(r) in each of 3 dims by transforming ik*V(k)
// FFT leaves data in 3d brick decomposition
// copy it into inner portion of vdx,vdy,vdz arrays
@ -1868,7 +1868,7 @@ void PPPMKokkos<DeviceType>::poisson_ik_triclinic()
{
// int i,j,k,n;
//
// // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
// // compute gradients of V(r) in each of 3 dims by transforming ik*V(k)
// // FFT leaves data in 3d brick decomposition
// // copy it into inner portion of vdx,vdy,vdz arrays
//

View File

@ -2059,7 +2059,7 @@ void PPPM::poisson_ik()
return;
}
// compute gradients of V(r) in each of 3 dims by transformimg ik*V(k)
// compute gradients of V(r) in each of 3 dims by transforming ik*V(k)
// FFT leaves data in 3d brick decomposition
// copy it into inner portion of vdx,vdy,vdz arrays
@ -2135,7 +2135,7 @@ void PPPM::poisson_ik_triclinic()
{
int i,j,k,n;
// compute gradients of V(r) in each of 3 dims by transformimg ik*V(k)
// compute gradients of V(r) in each of 3 dims by transforming ik*V(k)
// FFT leaves data in 3d brick decomposition
// copy it into inner portion of vdx,vdy,vdz arrays

View File

@ -1194,7 +1194,7 @@ void PPPMDisp::compute(int eflag, int vflag)
if (evflag_atom) fieldforce_none_peratom();
}
// update qsum and qsqsum,if atom count has changed and energy needed
// update qsum and qsqsum, if atom count has changed and energy needed
if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
qsum_qsq();
@ -1214,7 +1214,7 @@ void PPPMDisp::compute(int eflag, int vflag)
energy_1 *= 0.5*volume;
energy_6 *= 0.5*volume;
energy_1 -= g_ewald*qsqsum/MY_PIS +
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
energy_6 += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij +
@ -3186,7 +3186,7 @@ double PPPMDisp::compute_qopt_ad()
sum2 *= sum2;
qopt += sum1 - sum2/(sum3*sum4);
}
return qopt;
}
@ -4842,7 +4842,7 @@ void PPPMDisp::poisson_peratom(FFT_SCALAR* wk1, FFT_SCALAR* wk2, LAMMPS_NS::FFT3
}
// v2 & v3 term
n = 0;
for (i = 0; i < nft; i++) {
wk2[n] = wk1[n]*vcoeff[i][2] + wk1[n+1]*vcoeff2[i][0];