diff --git a/src/USER-EFF/compute_ke_atom_eff.cpp b/src/USER-EFF/compute_ke_atom_eff.cpp index 73e63313af..20d866c5a0 100644 --- a/src/USER-EFF/compute_ke_atom_eff.cpp +++ b/src/USER-EFF/compute_ke_atom_eff.cpp @@ -15,6 +15,7 @@ Contributing author: Andres Jaramillo-Botero ------------------------------------------------------------------------- */ +#include "math.h" #include "string.h" #include "compute_ke_atom_eff.h" #include "atom.h" @@ -96,7 +97,7 @@ void ComputeKEAtomEff::compute_peratom() if (mask[i] & groupbit) { ke[i] = 0.5 * mvv2e * mass[type[i]] * (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]); - if (abs(spin[i])==1) + if (fabs(spin[i])==1) ke[i] += 0.5 * mvv2e * mass[type[i]] * ervel[i]*ervel[i] * 0.75; } else ke[i] = 0.0; } diff --git a/src/USER-EFF/compute_ke_eff.cpp b/src/USER-EFF/compute_ke_eff.cpp index 08759c7379..15ee955fdb 100644 --- a/src/USER-EFF/compute_ke_eff.cpp +++ b/src/USER-EFF/compute_ke_eff.cpp @@ -16,6 +16,7 @@ ------------------------------------------------------------------------- */ #include "mpi.h" +#include "math.h" #include "compute_ke_eff.h" #include "atom.h" #include "update.h" @@ -70,7 +71,7 @@ double ComputeKEEff::compute_scalar() if (mask[i] & groupbit) { ke += mass[type[i]]*(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]); - if (abs(spin[i])==1) ke += 0.75*mass[type[i]]*ervel[i]*ervel[i]; + if (fabs(spin[i])==1) ke += 0.75*mass[type[i]]*ervel[i]*ervel[i]; } } diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp index 5a093b65e0..5001e03773 100644 --- a/src/USER-EFF/compute_temp_deform_eff.cpp +++ b/src/USER-EFF/compute_temp_deform_eff.cpp @@ -16,8 +16,9 @@ ------------------------------------------------------------------------- */ #include "mpi.h" -#include "compute_temp_deform_eff.h" +#include "math.h" #include "string.h" +#include "compute_temp_deform_eff.h" #include "domain.h" #include "atom.h" #include "update.h" @@ -107,7 +108,7 @@ void ComputeTempDeformEff::dof_compute() int one = 0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (abs(spin[i])==1) one++; + if (fabs(spin[i]) == 1) one++; } int nelectrons; MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world); @@ -158,7 +159,7 @@ double ComputeTempDeformEff::compute_scalar() if (mass) { t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] + vthermal[2]*vthermal[2])* mass[type[i]]; - if (abs(spin[i])==1) t += 0.75*mass[type[i]]*ervel[i]*ervel[i]; + if (fabs(spin[i])==1) t += 0.75*mass[type[i]]*ervel[i]*ervel[i]; } } @@ -209,7 +210,7 @@ void ComputeTempDeformEff::compute_vector() t[3] += massone * vthermal[0]*vthermal[1]; t[4] += massone * vthermal[0]*vthermal[2]; t[5] += massone * vthermal[1]*vthermal[2]; - if (abs(spin[i])==1) { + if (fabs(spin[i])==1) { t[0] += 0.75 * massone * ervel[i]*ervel[i]; t[1] += 0.75 * massone * ervel[i]*ervel[i]; t[2] += 0.75 * massone * ervel[i]*ervel[i]; diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp index d5e359b942..29f9315995 100644 --- a/src/USER-EFF/compute_temp_eff.cpp +++ b/src/USER-EFF/compute_temp_eff.cpp @@ -16,6 +16,7 @@ ------------------------------------------------------------------------- */ #include "mpi.h" +#include "math.h" #include "string.h" #include "compute_temp_eff.h" #include "atom.h" @@ -80,7 +81,7 @@ void ComputeTempEff::dof_compute() int one = 0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (abs(spin[i])==1) one++; + if (fabs(spin[i])==1) one++; } int nelectrons; MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world); @@ -114,7 +115,7 @@ double ComputeTempEff::compute_scalar() if (mask[i] & groupbit) { t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * mass[type[i]]; - if (abs(spin[i])==1) t += 0.75*mass[type[i]]*ervel[i]*ervel[i]; + if (fabs(spin[i])==1) t += 0.75*mass[type[i]]*ervel[i]*ervel[i]; } } } @@ -153,7 +154,7 @@ void ComputeTempEff::compute_vector() t[3] += massone * v[i][0]*v[i][1]; t[4] += massone * v[i][0]*v[i][2]; t[5] += massone * v[i][1]*v[i][2]; - if (abs(spin[i])==1) { + if (fabs(spin[i])==1) { t[0] += 0.75*massone*ervel[i]*ervel[i]; t[1] += 0.75*massone*ervel[i]*ervel[i]; t[2] += 0.75*massone*ervel[i]*ervel[i]; diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp index 7af81a42c7..58af7098be 100644 --- a/src/USER-EFF/compute_temp_region_eff.cpp +++ b/src/USER-EFF/compute_temp_region_eff.cpp @@ -16,6 +16,7 @@ ------------------------------------------------------------------------- */ #include "mpi.h" +#include "math.h" #include "string.h" #include "compute_temp_region_eff.h" #include "atom.h" @@ -114,7 +115,7 @@ double ComputeTempRegionEff::compute_scalar() count++; t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * mass[type[i]]; - if (abs(spin[i])==1) t += 0.75*mass[type[i]]*ervel[i]*ervel[i]; + if (fabs(spin[i])==1) t += 0.75*mass[type[i]]*ervel[i]*ervel[i]; } } @@ -127,7 +128,7 @@ double ComputeTempRegionEff::compute_scalar() int one = 0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { - if (abs(spin[i])==1) one++; + if (fabs(spin[i])==1) one++; } int nelectrons_region; MPI_Allreduce(&one,&nelectrons_region,1,MPI_INT,MPI_SUM,world); @@ -173,7 +174,7 @@ void ComputeTempRegionEff::compute_vector() t[4] += massone * v[i][0]*v[i][2]; t[5] += massone * v[i][1]*v[i][2]; - if (abs(spin[i])==1) { + if (fabs(spin[i])==1) { t[0] += 0.75 * massone * ervel[i]*ervel[i]; t[1] += 0.75 * massone * ervel[i]*ervel[i]; t[2] += 0.75 * massone * ervel[i]*ervel[i]; diff --git a/src/USER-EFF/fix_nh_eff.cpp b/src/USER-EFF/fix_nh_eff.cpp index 9dafafb247..61a6ea506e 100644 --- a/src/USER-EFF/fix_nh_eff.cpp +++ b/src/USER-EFF/fix_nh_eff.cpp @@ -60,7 +60,7 @@ void FixNHEff::nve_v() for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - if (abs(spin[i])==1) { + if (fabs(spin[i])==1) { dtfm = dtf / mass[type[i]]; ervel[i] = dtfm * erforce[i] / 0.75; } @@ -87,7 +87,7 @@ void FixNHEff::nve_x() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - if (abs(spin[i])==1) eradius[i] += dtv * ervel[i]; + if (fabs(spin[i])==1) eradius[i] += dtv * ervel[i]; } /* ---------------------------------------------------------------------- @@ -108,5 +108,5 @@ void FixNHEff::nh_v_temp() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - if (abs(spin[i])==1) ervel[i] *= factor_eta; + if (fabs(spin[i])==1) ervel[i] *= factor_eta; } diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp index 99866afe03..048b251f9c 100644 --- a/src/USER-EFF/fix_nve_eff.cpp +++ b/src/USER-EFF/fix_nve_eff.cpp @@ -15,6 +15,7 @@ Contributing author: Andres Jaramillo-Botero (Caltech) ------------------------------------------------------------------------- */ +#include "math.h" #include "stdio.h" #include "string.h" #include "fix_nve_eff.h" @@ -98,7 +99,7 @@ void FixNVEEff::initial_integrate(int vflag) x[i][0] += dtv * v[i][0]; x[i][1] += dtv * v[i][1]; x[i][2] += dtv * v[i][2]; - if (abs(spin[i])==1) { + if (fabs(spin[i])==1) { ervel[i] += dtfm * erforce[i] / 0.75; eradius[i] += dtv * ervel[i]; } @@ -133,7 +134,7 @@ void FixNVEEff::final_integrate() v[i][0] += dtfm * f[i][0]; v[i][1] += dtfm * f[i][1]; v[i][2] += dtfm * f[i][2]; - if (abs(spin[i])==1) + if (fabs(spin[i])==1) ervel[i] += dtfm * erforce[i] / 0.75; } } diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp index 12bdac820f..435d70c20c 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.cpp +++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp @@ -121,7 +121,7 @@ void FixNVTSllodEff::nh_v_temp() v[i][1] = v[i][1]*factor_eta - dthalf*vdelu[1]; v[i][2] = v[i][2]*factor_eta - dthalf*vdelu[2]; temperature->restore_bias(i,v[i]); - if (abs(spin[i])==1) + if (fabs(spin[i])==1) ervel[i] = ervel[i]*factor_eta - dthalf*sqrt(pow(vdelu[0],2)+pow(vdelu[1],2)+pow(vdelu[2],2)); }