Loading src/KSPACE/ewald.cpp +3 −0 Original line number Diff line number Diff line Loading @@ -154,6 +154,8 @@ void Ewald::init() if (!gewaldflag) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); if (q2 == 0.0) error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system"); g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; else g_ewald = sqrt(-log(g_ewald)) / cutoff; Loading Loading @@ -340,6 +342,7 @@ void Ewald::setup() double Ewald::rms(int km, double prd, bigint natoms, double q2) { if (natoms == 0) natoms = 1; // avoid division by zero double value = 2.0*q2*g_ewald/prd * sqrt(1.0/(MY_PI*km*natoms)) * exp(-MY_PI*MY_PI*km*km/(g_ewald*g_ewald*prd*prd)); Loading src/KSPACE/ewald_disp.cpp +5 −0 Original line number Diff line number Diff line Loading @@ -193,6 +193,10 @@ void EwaldDisp::init() if (!gewaldflag) { if (function[0]) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); if (q2 == 0.0) error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system"); g_ewald = accuracy*sqrt(natoms*(*cutoff)*shape_det(domain->h)) / (2.0*q2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/(*cutoff); else g_ewald = sqrt(-log(g_ewald)) / (*cutoff); Loading Loading @@ -298,6 +302,7 @@ double EwaldDisp::rms(int km, double prd, bigint natoms, double q2, double b2, double M2) { double value = 0.0; if (natoms == 0) natoms = 1; // avoid division by zero // Coulombic Loading Loading
src/KSPACE/ewald.cpp +3 −0 Original line number Diff line number Diff line Loading @@ -154,6 +154,8 @@ void Ewald::init() if (!gewaldflag) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); if (q2 == 0.0) error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system"); g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; else g_ewald = sqrt(-log(g_ewald)) / cutoff; Loading Loading @@ -340,6 +342,7 @@ void Ewald::setup() double Ewald::rms(int km, double prd, bigint natoms, double q2) { if (natoms == 0) natoms = 1; // avoid division by zero double value = 2.0*q2*g_ewald/prd * sqrt(1.0/(MY_PI*km*natoms)) * exp(-MY_PI*MY_PI*km*km/(g_ewald*g_ewald*prd*prd)); Loading
src/KSPACE/ewald_disp.cpp +5 −0 Original line number Diff line number Diff line Loading @@ -193,6 +193,10 @@ void EwaldDisp::init() if (!gewaldflag) { if (function[0]) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); if (q2 == 0.0) error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system"); g_ewald = accuracy*sqrt(natoms*(*cutoff)*shape_det(domain->h)) / (2.0*q2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/(*cutoff); else g_ewald = sqrt(-log(g_ewald)) / (*cutoff); Loading Loading @@ -298,6 +302,7 @@ double EwaldDisp::rms(int km, double prd, bigint natoms, double q2, double b2, double M2) { double value = 0.0; if (natoms == 0) natoms = 1; // avoid division by zero // Coulombic Loading
