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/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/
H A DATC_CouplingMomentumEnergy.cpp209 … 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()
H A DATC_CouplingMomentum.cpp391 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()
H A DATC_CouplingEnergy.cpp123 … 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()
H A DATC_Transfer.cpp88 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 …]
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/
H A DATC_CouplingMomentumEnergy.cpp205 … 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()
H A DATC_CouplingMomentum.cpp391 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()
H A DATC_CouplingEnergy.cpp123 … 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()
H A DExtrinsicModelTwoTemperature.cpp256 double mvv2e = (atc_->lammps_interface())->mvv2e(); in compute_vector() local
257 double electronEnergy = mvv2e * energy[ELECTRON_TEMPERATURE].col_sum(); in compute_vector()
H A DATC_Transfer.cpp88 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/EFF/
H A Dcompute_ke_atom_eff.cpp87 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dcompute_ke_atom.cpp76 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()
H A Dupdate.cpp137 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()
H A Dcompute_temp_chunk.cpp289 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()
H A Dcompute_stress_atom.cpp262 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()
H A Dcompute_bond_local.cpp233 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()
H A Dfix_langevin.cpp300 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/
H A Dfix_addtorque.cpp170 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()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dcompute_ke_atom.cpp110 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()
H A Dupdate.cpp163 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()
/dports/science/sparta/sparta-20Oct2021/src/KOKKOS/
H A Dcompute_ke_particle_kokkos.cpp92 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 ()()
H A Dcompute_boundary_kokkos.h145 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;
H A Dcompute_surf_kokkos.h252 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;
/dports/science/sparta/sparta-20Oct2021/src/
H A Dcompute_ke_particle.cpp82 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()
H A Dcompute_boundary.cpp194 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/DRUDE/
H A Dcompute_temp_drude.cpp152 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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