/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/ |
H A D | ATC_CouplingMomentumEnergy.cpp | 209 … 1./(lammpsInterface_->mvv2e())); in construct_transfers() 345 double mvv2e = lammpsInterface_->mvv2e(); in kinetic_energy() local 352 kineticEnergy *= mvv2e; // convert to LAMMPS units in kinetic_energy() 370 double mvv2e = lammpsInterface_->mvv2e(); in potential_energy() local 371 potentialEnergy *= mvv2e; // convert to LAMMPS units in potential_energy() 387 double mvv2e = lammpsInterface_->mvv2e(); // convert to lammps energy units in compute_vector() local 410 double phononEnergy = mvv2e * energy[TEMPERATURE].col_sum(); in compute_vector()
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H A D | ATC_CouplingMomentum.cpp | 391 double mvv2e = lammpsInterface_->mvv2e(); in kinetic_energy() local 392 kineticEnergy *= 0.5*mvv2e; // convert to LAMMPS units in kinetic_energy() 412 double mvv2e = lammpsInterface_->mvv2e(); in potential_energy() local 413 potentialEnergy *= mvv2e; // convert to LAMMPS units in potential_energy()
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H A D | ATC_CouplingEnergy.cpp | 123 … 1./(lammpsInterface_->mvv2e())); in construct_transfers() 313 double mvv2e = lammpsInterface_->mvv2e(); // convert to lammps energy units in compute_vector() local 327 double phononEnergy = mvv2e * energy[TEMPERATURE].col_sum(); in compute_vector()
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H A D | ATC_Transfer.cpp | 88 keScale_= lammpsInterface_->mvv2e(); in ATC_Transfer() 97 cb.e2mvv = 1.0 / lmp->mvv2e(); in ATC_Transfer() 1537 double mvv2e = lammpsInterface_->mvv2e(); // [MV^2]-->[Energy] in compute_kinetic_stress() local 1543 ma *= mvv2e; // convert mass to appropriate units in compute_kinetic_stress() 1555 double rho_i = mvv2e*density(i,0); in compute_kinetic_stress() 1609 double mvv2e = lammpsInterface_->mvv2e(); in compute_kinetic_heatflux() local 1616 ma *= mvv2e; // convert mass to appropriate units in compute_kinetic_heatflux() 1837 double mvv2e = lammpsInterface_->mvv2e(); // [MV^2]-->[Energy] in cauchy_born_energy() local 1838 E *= mvv2e; in cauchy_born_energy() 1876 double mvv2e = lammpsInterface_->mvv2e(); // [MV^2]-->[Energy] in cauchy_born_entropic_energy() local [all …]
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/ |
H A D | ATC_CouplingMomentumEnergy.cpp | 205 … 1./(lammpsInterface_->mvv2e())); in construct_transfers() 343 double mvv2e = lammpsInterface_->mvv2e(); in kinetic_energy() local 350 kineticEnergy *= mvv2e; // convert to LAMMPS units in kinetic_energy() 368 double mvv2e = lammpsInterface_->mvv2e(); in potential_energy() local 369 potentialEnergy *= mvv2e; // convert to LAMMPS units in potential_energy() 385 double mvv2e = lammpsInterface_->mvv2e(); // convert to lammps energy units in compute_vector() local 408 double phononEnergy = mvv2e * energy[TEMPERATURE].col_sum(); in compute_vector()
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H A D | ATC_CouplingMomentum.cpp | 391 double mvv2e = lammpsInterface_->mvv2e(); in kinetic_energy() local 392 kineticEnergy *= 0.5*mvv2e; // convert to LAMMPS units in kinetic_energy() 412 double mvv2e = lammpsInterface_->mvv2e(); in potential_energy() local 413 potentialEnergy *= mvv2e; // convert to LAMMPS units in potential_energy()
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H A D | ATC_CouplingEnergy.cpp | 123 … 1./(lammpsInterface_->mvv2e())); in construct_transfers() 313 double mvv2e = lammpsInterface_->mvv2e(); // convert to lammps energy units in compute_vector() local 327 double phononEnergy = mvv2e * energy[TEMPERATURE].col_sum(); in compute_vector()
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H A D | ExtrinsicModelTwoTemperature.cpp | 256 double mvv2e = (atc_->lammps_interface())->mvv2e(); in compute_vector() local 257 double electronEnergy = mvv2e * energy[ELECTRON_TEMPERATURE].col_sum(); in compute_vector()
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H A D | ATC_Transfer.cpp | 88 keScale_= lammpsInterface_->mvv2e(); in ATC_Transfer() 97 cb.e2mvv = 1.0 / lmp->mvv2e(); in ATC_Transfer() 1537 double mvv2e = lammpsInterface_->mvv2e(); // [MV^2]-->[Energy] in compute_kinetic_stress() local 1543 ma *= mvv2e; // convert mass to appropriate units in compute_kinetic_stress() 1555 double rho_i = mvv2e*density(i,0); in compute_kinetic_stress() 1609 double mvv2e = lammpsInterface_->mvv2e(); in compute_kinetic_heatflux() local 1616 ma *= mvv2e; // convert mass to appropriate units in compute_kinetic_heatflux() 1837 double mvv2e = lammpsInterface_->mvv2e(); // [MV^2]-->[Energy] in cauchy_born_energy() local 1838 E *= mvv2e; in cauchy_born_energy() 1876 double mvv2e = lammpsInterface_->mvv2e(); // [MV^2]-->[Energy] in cauchy_born_entropic_energy() local [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/EFF/ |
H A D | compute_ke_atom_eff.cpp | 87 double mvv2e = force->mvv2e; in compute_peratom() local 100 ke[i] = 0.5 * mvv2e * mass[type[i]] * in compute_peratom() 103 ke[i] += 0.5 * mvv2e * mefactor * mass[type[i]] * ervel[i]*ervel[i]; in compute_peratom()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | compute_ke_atom.cpp | 76 double mvv2e = force->mvv2e; in compute_peratom() local 87 ke[i] = 0.5 * mvv2e * rmass[i] * in compute_peratom() 95 ke[i] = 0.5 * mvv2e * mass[type[i]] * in compute_peratom()
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H A D | update.cpp | 137 force->mvv2e = 1.0; in set_units() 158 force->mvv2e = 48.88821291 * 48.88821291; in set_units() 179 force->mvv2e = 1.0364269e-4; in set_units() 200 force->mvv2e = 1.0; in set_units() 221 force->mvv2e = 1.0; in set_units() 242 force->mvv2e = 1.06657236; in set_units() 263 force->mvv2e = 1.0; in set_units() 284 force->mvv2e = 1.0; in set_units()
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H A D | compute_temp_chunk.cpp | 289 if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); in compute_scalar() 381 for (i = 0; i < 6; i++) vector[i] *= force->mvv2e; in compute_vector() 561 double mvv2e = force->mvv2e; in temperature() local 566 if (dof > 0.0) tfactor = mvv2e / (dof * boltz); in temperature() 620 double mvv2e = force->mvv2e; in kecom() local 622 array[i][icol] = 0.5 * mvv2e * sumall[i]; in kecom() 676 double mvv2e = force->mvv2e; in internal() local 678 array[i][icol] = 0.5 * mvv2e * sumall[i]; in internal()
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H A D | compute_stress_atom.cpp | 262 double mvv2e = force->mvv2e; in compute_peratom() local 268 onemass = mvv2e * rmass[i]; in compute_peratom() 280 onemass = mvv2e * mass[type[i]]; in compute_peratom() 302 onemass = mvv2e * rmass[i]; in compute_peratom() 316 onemass = mvv2e * mass[type[i]]; in compute_peratom()
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H A D | compute_bond_local.cpp | 233 double mvv2e; in compute_bonds() local 373 mvv2e = force->mvv2e; in compute_bonds() 374 engtrans *= mvv2e; in compute_bonds() 375 engvib *= mvv2e; in compute_bonds() 376 engrot *= mvv2e; in compute_bonds()
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H A D | fix_langevin.cpp | 300 sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / in init() 304 sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / in init() 624 double mvv2e = force->mvv2e; in post_force_templated() local 655 gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; in post_force_templated() 657 gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; in post_force_templated() 831 double mvv2e = force->mvv2e; in omega_thermostat() local 855 gamma2 = sqrt(inertiaone) * sqrt(80.0*boltz/t_period/dt/mvv2e) / ftm2v; in omega_thermostat() 878 double mvv2e = force->mvv2e; in angmom_thermostat() local 909 gamma2 = sqrt(ascale*24.0*boltz/t_period/dt/mvv2e) / ftm2v; in angmom_thermostat() 1012 sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / in reset_dt() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/ |
H A D | fix_addtorque.cpp | 170 double mvv2e = force->mvv2e; in post_force() local 215 tcm[0] = xvalue - mvv2e*itorque[0]; in post_force() 216 tcm[1] = yvalue - mvv2e*itorque[1]; in post_force() 217 tcm[2] = zvalue - mvv2e*itorque[2]; in post_force() 226 vx = mvv2e*(dz*omega[1]-dy*omega[2]); in post_force() 227 vy = mvv2e*(dx*omega[2]-dz*omega[0]); in post_force() 228 vz = mvv2e*(dy*omega[0]-dx*omega[1]); in post_force()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | compute_ke_atom.cpp | 110 double mvv2e = force->mvv2e; in compute_peratom() local 121 ke[i] = 0.5 * mvv2e * rmass[i] * in compute_peratom() 129 ke[i] = 0.5 * mvv2e * mass[type[i]] * in compute_peratom()
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H A D | update.cpp | 163 force->mvv2e = 1.0; in set_units() 184 force->mvv2e = 48.88821291 * 48.88821291; in set_units() 205 force->mvv2e = 1.0364269e-4; in set_units() 226 force->mvv2e = 1.0; in set_units() 247 force->mvv2e = 1.0; in set_units() 268 force->mvv2e = 1.06657236; in set_units() 289 force->mvv2e = 1.0; in set_units() 310 force->mvv2e = 1.0; in set_units()
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/dports/science/sparta/sparta-20Oct2021/src/KOKKOS/ |
H A D | compute_ke_particle_kokkos.cpp | 92 const double mvv2e = update->mvv2e; in operator ()() local 94 d_vector[i] = 0.5 * mvv2e * mass * (v[0]*v[0] + v[1]*v[1] + v[2]*v[2]); in operator ()()
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H A D | compute_boundary_kokkos.h | 145 a_myarray(iface,k++) += 0.5 * mvv2e * origmass * vsqpre; 155 a_myarray(iface,k++) += 0.5*mvv2e*origmass*vsqpre + 221 a_myarray(iface,k++) -= 0.5*mvv2e * (ivsqpost + jvsqpost - vsqpre); 248 a_myarray(iface,k++) -= 0.5*mvv2e*(ivsqpost + jvsqpost - vsqpre) + 258 int mvv2e;
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H A D | compute_surf_kokkos.h | 252 a_array_surf_tally(itally,k++) += 0.5*mvv2e * vsqpre * fluxscale; 254 a_array_surf_tally(itally,k++) -= 0.5*mvv2e * (ivsqpost + jvsqpost - vsqpre) * fluxscale; 288 etot = -0.5*mvv2e*vsqpre - weight*otherpre; 290 etot = 0.5*mvv2e*(ivsqpost + jvsqpost - vsqpre) + 299 int mvv2e;
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/dports/science/sparta/sparta-20Oct2021/src/ |
H A D | compute_ke_particle.cpp | 82 double mvv2e = update->mvv2e; in compute_per_particle() local 87 ke[i] = 0.5 * mvv2e * mass * (v[0]*v[0] + v[1]*v[1] + v[2]*v[2]); in compute_per_particle()
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H A D | compute_boundary.cpp | 194 double mvv2e = update->mvv2e; in boundary_tally() local 253 vec[k++] += 0.5 * mvv2e * origmass * vsqpre; in boundary_tally() 263 vec[k++] += 0.5*mvv2e*origmass*vsqpre + in boundary_tally() 329 vec[k++] -= 0.5*mvv2e * (ivsqpost + jvsqpost - vsqpre); in boundary_tally() 356 vec[k++] -= 0.5*mvv2e*(ivsqpost + jvsqpost - vsqpre) + in boundary_tally()
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/dports/science/lammps/lammps-stable_29Sep2021/src/DRUDE/ |
H A D | compute_temp_drude.cpp | 152 double mvv2e = force->mvv2e, kb = force->boltz; in compute_vector() local 204 kineng_core_loc *= 0.5 * mvv2e; in compute_vector() 205 kineng_drude_loc *= 0.5 * mvv2e; in compute_vector()
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