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

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@ -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 in starting address of input data on this proc
out starting address of where output data for this proc out starting address of where output data for this proc
will be placed (can be same as in) 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 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: Arguments:
in starting address of input data on this proc, all set to 0.0 in starting address of input data on this proc, all set to 0.0
nsize size of in 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 plan plan returned by previous call to fft_3d_create_plan
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */

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@ -1693,7 +1693,7 @@ void PPPMKokkos<DeviceType>::poisson_ik()
return; 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 // FFT leaves data in 3d brick decomposition
// copy it into inner portion of vdx,vdy,vdz arrays // 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; // 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 // // FFT leaves data in 3d brick decomposition
// // copy it into inner portion of vdx,vdy,vdz arrays // // copy it into inner portion of vdx,vdy,vdz arrays
// //

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@ -2059,7 +2059,7 @@ void PPPM::poisson_ik()
return; 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 // FFT leaves data in 3d brick decomposition
// copy it into inner portion of vdx,vdy,vdz arrays // copy it into inner portion of vdx,vdy,vdz arrays
@ -2135,7 +2135,7 @@ void PPPM::poisson_ik_triclinic()
{ {
int i,j,k,n; 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 // FFT leaves data in 3d brick decomposition
// copy it into inner portion of vdx,vdy,vdz arrays // copy it into inner portion of vdx,vdy,vdz arrays

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