Cleanup
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@ -127,7 +127,7 @@ void FFT3dKokkos<DeviceType>::timing1d(typename FFT_AT::t_FFT_SCALAR_1d d_in, in
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in starting address of input data on this proc
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in starting address of input data on this proc
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out starting address of where output data for this proc
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out starting address of where output data for this proc
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will be placed (can be same as in)
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will be placed (can be same as in)
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flag 1 for forward FFT, -1 for inverse FFT
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flag 1 for forward FFT, -1 for backward FFT
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plan plan returned by previous call to fft_3d_create_plan
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plan plan returned by previous call to fft_3d_create_plan
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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@ -805,7 +805,7 @@ void FFT3dKokkos<DeviceType>::bifactor(int n, int *factor1, int *factor2)
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Arguments:
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Arguments:
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in starting address of input data on this proc, all set to 0.0
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in starting address of input data on this proc, all set to 0.0
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nsize size of in
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nsize size of in
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flag 1 for forward FFT, -1 for inverse FFT
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flag 1 for forward FFT, -1 for backward FFT
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plan plan returned by previous call to fft_3d_create_plan
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plan plan returned by previous call to fft_3d_create_plan
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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@ -1693,7 +1693,7 @@ void PPPMKokkos<DeviceType>::poisson_ik()
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return;
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return;
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}
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}
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// compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
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// compute gradients of V(r) in each of 3 dims by transforming ik*V(k)
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// FFT leaves data in 3d brick decomposition
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// FFT leaves data in 3d brick decomposition
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// copy it into inner portion of vdx,vdy,vdz arrays
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// copy it into inner portion of vdx,vdy,vdz arrays
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@ -1868,7 +1868,7 @@ void PPPMKokkos<DeviceType>::poisson_ik_triclinic()
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{
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{
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// int i,j,k,n;
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// int i,j,k,n;
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//
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//
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// // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
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// // compute gradients of V(r) in each of 3 dims by transforming ik*V(k)
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// // FFT leaves data in 3d brick decomposition
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// // FFT leaves data in 3d brick decomposition
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// // copy it into inner portion of vdx,vdy,vdz arrays
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// // copy it into inner portion of vdx,vdy,vdz arrays
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//
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//
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@ -2059,7 +2059,7 @@ void PPPM::poisson_ik()
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return;
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return;
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}
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}
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// compute gradients of V(r) in each of 3 dims by transformimg ik*V(k)
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// compute gradients of V(r) in each of 3 dims by transforming ik*V(k)
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// FFT leaves data in 3d brick decomposition
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// FFT leaves data in 3d brick decomposition
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// copy it into inner portion of vdx,vdy,vdz arrays
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// copy it into inner portion of vdx,vdy,vdz arrays
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@ -2135,7 +2135,7 @@ void PPPM::poisson_ik_triclinic()
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{
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{
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int i,j,k,n;
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int i,j,k,n;
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// compute gradients of V(r) in each of 3 dims by transformimg ik*V(k)
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// compute gradients of V(r) in each of 3 dims by transforming ik*V(k)
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// FFT leaves data in 3d brick decomposition
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// FFT leaves data in 3d brick decomposition
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// copy it into inner portion of vdx,vdy,vdz arrays
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// 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)
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if (evflag_atom) fieldforce_none_peratom();
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if (evflag_atom) fieldforce_none_peratom();
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}
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}
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// update qsum and qsqsum,if atom count has changed and energy needed
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// update qsum and qsqsum, if atom count has changed and energy needed
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if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
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if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
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qsum_qsq();
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qsum_qsq();
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@ -1214,7 +1214,7 @@ void PPPMDisp::compute(int eflag, int vflag)
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energy_1 *= 0.5*volume;
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energy_1 *= 0.5*volume;
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energy_6 *= 0.5*volume;
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energy_6 *= 0.5*volume;
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energy_1 -= g_ewald*qsqsum/MY_PIS +
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energy_1 -= g_ewald*qsqsum/MY_PIS +
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MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
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MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
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energy_6 += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij +
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energy_6 += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij +
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@ -3186,7 +3186,7 @@ double PPPMDisp::compute_qopt_ad()
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sum2 *= sum2;
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sum2 *= sum2;
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qopt += sum1 - sum2/(sum3*sum4);
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qopt += sum1 - sum2/(sum3*sum4);
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}
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}
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return qopt;
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return qopt;
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}
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}
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@ -4842,7 +4842,7 @@ void PPPMDisp::poisson_peratom(FFT_SCALAR* wk1, FFT_SCALAR* wk2, LAMMPS_NS::FFT3
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}
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}
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// v2 & v3 term
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// v2 & v3 term
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n = 0;
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n = 0;
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for (i = 0; i < nft; i++) {
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for (i = 0; i < nft; i++) {
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wk2[n] = wk1[n]*vcoeff[i][2] + wk1[n+1]*vcoeff2[i][0];
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wk2[n] = wk1[n]*vcoeff[i][2] + wk1[n+1]*vcoeff2[i][0];
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