Loading examples/SPIN/pppm_spin/in.dipole.pppm_dipole +1 −1 Original line number Diff line number Diff line Loading @@ -28,7 +28,7 @@ pair_coeff * * 0.0 0.0 #kspace_style pppm/disp 1.0e-4 #kspace_style pppm/dipole 1.0e-4 kspace_style ewald/dipole 1.0e-4 kspace_modify gewald 0.1 #kspace_modify gewald 0.1 neighbor 0.3 bin neigh_modify every 2 delay 4 check yes Loading examples/SPIN/pppm_spin/in.spin.ewald_spin +2 −2 Original line number Diff line number Diff line Loading @@ -36,8 +36,8 @@ neigh_modify every 10 check yes delay 20 #kspace_style pppm/dipole/spin 1.0e-4 #kspace_style ewald/dipole/spin 1.0e-4 kspace_style ewald/dipole/spin 1.0e-2 kspace_modify mesh 32 32 32 kspace_style ewald/dipole/spin 1.0e-4 #kspace_modify mesh 32 32 32 #fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 Loading src/KSPACE/ewald_dipole.cpp +9 −0 Original line number Diff line number Diff line Loading @@ -163,6 +163,15 @@ void EwaldDipole::init() if (!gewaldflag) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); // initial guess with old method g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*mu2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; else g_ewald = sqrt(-log(g_ewald)) / cutoff; // try Newton solver double g_ewald_new = NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2); if (g_ewald_new > 0.0) g_ewald = g_ewald_new; Loading src/KSPACE/ewald_dipole_spin.cpp +11 −1 Original line number Diff line number Diff line Loading @@ -164,6 +164,15 @@ void EwaldDipoleSpin::init() if (!gewaldflag) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); // initial guess with old method g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*mu2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; else g_ewald = sqrt(-log(g_ewald)) / cutoff; // try Newton solver double g_ewald_new = NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2); if (g_ewald_new > 0.0) g_ewald = g_ewald_new; Loading Loading @@ -887,7 +896,8 @@ void EwaldDipoleSpin::spsum_musq() MPI_Allreduce(&musum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&musqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world); mu2 = musqsum * mub2mu0; //mu2 = musqsum * mub2mu0; mu2 = musqsum; } if (mu2 == 0 && comm->me == 0) Loading Loading
examples/SPIN/pppm_spin/in.dipole.pppm_dipole +1 −1 Original line number Diff line number Diff line Loading @@ -28,7 +28,7 @@ pair_coeff * * 0.0 0.0 #kspace_style pppm/disp 1.0e-4 #kspace_style pppm/dipole 1.0e-4 kspace_style ewald/dipole 1.0e-4 kspace_modify gewald 0.1 #kspace_modify gewald 0.1 neighbor 0.3 bin neigh_modify every 2 delay 4 check yes Loading
examples/SPIN/pppm_spin/in.spin.ewald_spin +2 −2 Original line number Diff line number Diff line Loading @@ -36,8 +36,8 @@ neigh_modify every 10 check yes delay 20 #kspace_style pppm/dipole/spin 1.0e-4 #kspace_style ewald/dipole/spin 1.0e-4 kspace_style ewald/dipole/spin 1.0e-2 kspace_modify mesh 32 32 32 kspace_style ewald/dipole/spin 1.0e-4 #kspace_modify mesh 32 32 32 #fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 Loading
src/KSPACE/ewald_dipole.cpp +9 −0 Original line number Diff line number Diff line Loading @@ -163,6 +163,15 @@ void EwaldDipole::init() if (!gewaldflag) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); // initial guess with old method g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*mu2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; else g_ewald = sqrt(-log(g_ewald)) / cutoff; // try Newton solver double g_ewald_new = NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2); if (g_ewald_new > 0.0) g_ewald = g_ewald_new; Loading
src/KSPACE/ewald_dipole_spin.cpp +11 −1 Original line number Diff line number Diff line Loading @@ -164,6 +164,15 @@ void EwaldDipoleSpin::init() if (!gewaldflag) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); // initial guess with old method g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*mu2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; else g_ewald = sqrt(-log(g_ewald)) / cutoff; // try Newton solver double g_ewald_new = NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2); if (g_ewald_new > 0.0) g_ewald = g_ewald_new; Loading Loading @@ -887,7 +896,8 @@ void EwaldDipoleSpin::spsum_musq() MPI_Allreduce(&musum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&musqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world); mu2 = musqsum * mub2mu0; //mu2 = musqsum * mub2mu0; mu2 = musqsum; } if (mu2 == 0 && comm->me == 0) Loading
