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/dports/science/lammps/lammps-stable_29Sep2021/src/REPLICA/
H A Dcompute_pressure_grem.cpp85 virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p; in compute_scalar()
93 virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; in compute_scalar()
95 scalar = (virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; in compute_scalar()
131 vector[i] = (ke_tensor[i] + virial[i]) * inv_volume * nktv2p; in compute_vector()
134 vector[i] = virial[i] * inv_volume * nktv2p; in compute_vector()
139 vector[0] = (ke_tensor[0] + virial[0]) * inv_volume * nktv2p; in compute_vector()
140 vector[1] = (ke_tensor[1] + virial[1]) * inv_volume * nktv2p; in compute_vector()
141 vector[3] = (ke_tensor[3] + virial[3]) * inv_volume * nktv2p; in compute_vector()
144 vector[0] = virial[0] * inv_volume * nktv2p; in compute_vector()
145 vector[1] = virial[1] * inv_volume * nktv2p; in compute_vector()
[all …]
H A Dtemper_npt.h38 double nktv2p; variable
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dcompute_pressure.cpp145 nktv2p = force->nktv2p; in init()
226 virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; in compute_scalar()
228 scalar = (virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; in compute_scalar()
259 vector[i] = (ke_tensor[i] + virial[i]) * inv_volume * nktv2p; in compute_vector()
262 vector[i] = virial[i] * inv_volume * nktv2p; in compute_vector()
267 vector[0] = (ke_tensor[0] + virial[0]) * inv_volume * nktv2p; in compute_vector()
268 vector[1] = (ke_tensor[1] + virial[1]) * inv_volume * nktv2p; in compute_vector()
269 vector[3] = (ke_tensor[3] + virial[3]) * inv_volume * nktv2p; in compute_vector()
272 vector[0] = virial[0] * inv_volume * nktv2p; in compute_vector()
273 vector[1] = virial[1] * inv_volume * nktv2p; in compute_vector()
[all …]
H A Dupdate.cpp166 force->nktv2p = 1.0; in set_units()
187 force->nktv2p = 68568.415; in set_units()
208 force->nktv2p = 1.6021765e6; in set_units()
229 force->nktv2p = 1.0; in set_units()
250 force->nktv2p = 1.0; in set_units()
271 force->nktv2p = 2.94210108e13; in set_units()
292 force->nktv2p = 1.0; in set_units()
313 force->nktv2p = 1.0; in set_units()
H A Dcompute_stress_atom.cpp288 double nktv2p = -force->nktv2p; in compute_peratom() local
291 stress[i][0] *= nktv2p; in compute_peratom()
292 stress[i][1] *= nktv2p; in compute_peratom()
293 stress[i][2] *= nktv2p; in compute_peratom()
294 stress[i][3] *= nktv2p; in compute_peratom()
295 stress[i][4] *= nktv2p; in compute_peratom()
296 stress[i][5] *= nktv2p; in compute_peratom()
H A Dnormal_model_hertz_stiffness.h134 kn /= force->nktv2p;
135 kt /= force->nktv2p;
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dcompute_pressure.cpp155 nktv2p = force->nktv2p; in init()
258 virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; in compute_scalar()
260 scalar = (virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; in compute_scalar()
295 vector[i] = (ke_tensor[i] + virial[i]) * inv_volume * nktv2p; in compute_vector()
298 vector[i] = virial[i] * inv_volume * nktv2p; in compute_vector()
303 vector[0] = (ke_tensor[0] + virial[0]) * inv_volume * nktv2p; in compute_vector()
304 vector[1] = (ke_tensor[1] + virial[1]) * inv_volume * nktv2p; in compute_vector()
305 vector[3] = (ke_tensor[3] + virial[3]) * inv_volume * nktv2p; in compute_vector()
308 vector[0] = virial[0] * inv_volume * nktv2p; in compute_vector()
309 vector[1] = virial[1] * inv_volume * nktv2p; in compute_vector()
[all …]
H A Dcompute_heat_flux.cpp180 double nktv2p = force->nktv2p; in compute_vector() local
181 jv[0] /= nktv2p; in compute_vector()
182 jv[1] /= nktv2p; in compute_vector()
183 jv[2] /= nktv2p; in compute_vector()
H A Dcompute_centroid_stress_atom.cpp404 double nktv2p = -force->nktv2p; in compute_peratom() local
407 stress[i][0] *= nktv2p; in compute_peratom()
408 stress[i][1] *= nktv2p; in compute_peratom()
409 stress[i][2] *= nktv2p; in compute_peratom()
410 stress[i][3] *= nktv2p; in compute_peratom()
411 stress[i][4] *= nktv2p; in compute_peratom()
412 stress[i][5] *= nktv2p; in compute_peratom()
413 stress[i][6] *= nktv2p; in compute_peratom()
414 stress[i][7] *= nktv2p; in compute_peratom()
415 stress[i][8] *= nktv2p; in compute_peratom()
H A Dupdate.cpp140 force->nktv2p = 1.0; in set_units()
161 force->nktv2p = 68568.415; in set_units()
182 force->nktv2p = 1.6021765e6; in set_units()
203 force->nktv2p = 1.0; in set_units()
224 force->nktv2p = 1.0; in set_units()
245 force->nktv2p = 2.94210108e13; in set_units()
266 force->nktv2p = 1.0; in set_units()
287 force->nktv2p = 1.0; in set_units()
H A Dcompute_stress_atom.cpp331 double nktv2p = -force->nktv2p; in compute_peratom() local
334 stress[i][0] *= nktv2p; in compute_peratom()
335 stress[i][1] *= nktv2p; in compute_peratom()
336 stress[i][2] *= nktv2p; in compute_peratom()
337 stress[i][3] *= nktv2p; in compute_peratom()
338 stress[i][4] *= nktv2p; in compute_peratom()
339 stress[i][5] *= nktv2p; in compute_peratom()
/dports/science/lammps/lammps-stable_29Sep2021/src/UEF/
H A Dcompute_pressure_uef.cpp135 vector[i] = (ke_tensor[i] + virial[i]) * inv_volume * nktv2p; in compute_vector()
138 vector[i] = virial[i] * inv_volume * nktv2p; in compute_vector()
143 vector[0] = (ke_tensor[0] + virial[0]) * inv_volume * nktv2p; in compute_vector()
144 vector[1] = (ke_tensor[1] + virial[1]) * inv_volume * nktv2p; in compute_vector()
145 vector[3] = (ke_tensor[3] + virial[3]) * inv_volume * nktv2p; in compute_vector()
148 vector[0] = virial[0] * inv_volume * nktv2p; in compute_vector()
149 vector[1] = virial[1] * inv_volume * nktv2p; in compute_vector()
150 vector[3] = virial[3] * inv_volume * nktv2p; in compute_vector()
/dports/science/lammps/lammps-stable_29Sep2021/examples/COUPLE/fortran_dftb/
H A Dsimple.f9028 double precision, parameter :: nktv2p = 68568.4149999999935972 local
64 virial(1) = stress(1,1)/(nktv2p/volume)
65 virial(2) = stress(2,2)/(nktv2p/volume)
66 virial(3) = stress(3,3)/(nktv2p/volume)
67 virial(4) = stress(1,2)/(nktv2p/volume)
68 virial(5) = stress(1,3)/(nktv2p/volume)
69 virial(6) = stress(2,3)/(nktv2p/volume)
/dports/science/lammps/lammps-stable_29Sep2021/src/BOCS/
H A Dcompute_pressure_bocs.cpp133 nktv2p = force->nktv2p; in init()
340 inv_volume * nktv2p + (correction); in compute_scalar()
343 inv_volume * nktv2p + (correction); in compute_scalar()
354 virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; in compute_scalar()
356 scalar = (virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; in compute_scalar()
394 vector[i] = virial[i] * inv_volume * nktv2p; in compute_vector()
399 vector[0] = (ke_tensor[0] + virial[0]) * inv_volume * nktv2p; in compute_vector()
400 vector[1] = (ke_tensor[1] + virial[1]) * inv_volume * nktv2p; in compute_vector()
404 vector[0] = virial[0] * inv_volume * nktv2p; in compute_vector()
405 vector[1] = virial[1] * inv_volume * nktv2p; in compute_vector()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/
H A Dcompute_stress_mop_profile.cpp154 nktv2p = force->nktv2p; in init()
344 values_local[ibin][m] += fpair*(xi[0]-xj[0])/area*nktv2p; in compute_pairs()
345 values_local[ibin][m+1] += fpair*(xi[1]-xj[1])/area*nktv2p; in compute_pairs()
346 values_local[ibin][m+2] += fpair*(xi[2]-xj[2])/area*nktv2p; in compute_pairs()
353 values_local[ibin][m] -= fpair*(xi[0]-xj[0])/area*nktv2p; in compute_pairs()
354 values_local[ibin][m+1] -= fpair*(xi[1]-xj[1])/area*nktv2p; in compute_pairs()
355 values_local[ibin][m+2] -= fpair*(xi[2]-xj[2])/area*nktv2p; in compute_pairs()
371 values_local[ibin][m] += fpair*(xi[0]-xj[0])/area*nktv2p; in compute_pairs()
372 values_local[ibin][m+1] += fpair*(xi[1]-xj[1])/area*nktv2p; in compute_pairs()
373 values_local[ibin][m+2] += fpair*(xi[2]-xj[2])/area*nktv2p; in compute_pairs()
[all …]
H A Dcompute_stress_mop.cpp154 nktv2p = force->nktv2p; in init()
327 values_local[m] += fpair*(xi[0]-xj[0])/area*nktv2p; in compute_pairs()
328 values_local[m+1] += fpair*(xi[1]-xj[1])/area*nktv2p; in compute_pairs()
329 values_local[m+2] += fpair*(xi[2]-xj[2])/area*nktv2p; in compute_pairs()
335 values_local[m] -= fpair*(xi[0]-xj[0])/area*nktv2p; in compute_pairs()
336 values_local[m+1] -= fpair*(xi[1]-xj[1])/area*nktv2p; in compute_pairs()
337 values_local[m+2] -= fpair*(xi[2]-xj[2])/area*nktv2p; in compute_pairs()
346 values_local[m] += fpair*(xi[0]-xj[0])/area*nktv2p; in compute_pairs()
347 values_local[m+1] += fpair*(xi[1]-xj[1])/area*nktv2p; in compute_pairs()
348 values_local[m+2] += fpair*(xi[2]-xj[2])/area*nktv2p; in compute_pairs()
[all …]
H A Dcompute_pressure_cylinder.cpp112 nktv2p = force->nktv2p; in ComputePressureCyl()
467 array[ibin][2]=Pr_all[ibin]*nktv2p; in compute_array()
468 array[ibin][3]=Pphi_all[ibin]*nktv2p; in compute_array()
469 array[ibin][4]=Pz_all[ibin]*nktv2p; in compute_array()
H A Dcompute_stress_mop.h46 double pos, pos1, dt, nktv2p, ftm2v; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/TALLY/
H A Dcompute_stress_tally.cpp239 const double nktv2p = -force->nktv2p; in compute_peratom() local
241 stress[i][0] *= nktv2p; in compute_peratom()
242 stress[i][1] *= nktv2p; in compute_peratom()
243 stress[i][2] *= nktv2p; in compute_peratom()
244 stress[i][3] *= nktv2p; in compute_peratom()
245 stress[i][4] *= nktv2p; in compute_peratom()
246 stress[i][5] *= nktv2p; in compute_peratom()
/dports/science/lammps/lammps-stable_29Sep2021/src/MESSAGE/
H A Dfix_client_md.cpp297 double nktv2p = force->nktv2p; in receive_fev() local
299 double factor = inv_nprocs * pconvert * volume / nktv2p; in receive_fev()
H A Dserver_md.cpp385 double nktv2p = force->nktv2p; in send_fev() local
387 double factor = pconvert / volume * nktv2p; in send_fev()
/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/
H A DATC_Transfer.cpp1491 double nktv2p = lammpsInterface_->nktv2p(); in compute_stress() local
1523 stress = nktv2p*stress; in compute_stress()
1711 double nktv2p = lammpsInterface_->nktv2p(); in compute_eshelby_stress() local
1735 FTP = (1.0/nktv2p)*FT*P; in compute_eshelby_stress()
1766 const double nktv2p = lammpsInterface_->nktv2p(); in cauchy_born_stress() local
1767 const double fact = -lammpsInterface_->mvv2e()*nktv2p; in cauchy_born_stress()
1959 const double nktv2p = lammpsInterface_->nktv2p(); in compute_elastic_deformation_gradient() local
1960 const double fact = 1.0/ ( lammpsInterface_->mvv2e()*nktv2p ); in compute_elastic_deformation_gradient()
1977 const double nktv2p = lammpsInterface_->nktv2p(); in compute_elastic_deformation_gradient2() local
1978 const double fact = 1.0/ ( lammpsInterface_->mvv2e()*nktv2p ); in compute_elastic_deformation_gradient2()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/
H A DATC_Transfer.cpp1491 double nktv2p = lammpsInterface_->nktv2p(); in compute_stress() local
1523 stress = nktv2p*stress; in compute_stress()
1711 double nktv2p = lammpsInterface_->nktv2p(); in compute_eshelby_stress() local
1735 FTP = (1.0/nktv2p)*FT*P; in compute_eshelby_stress()
1766 const double nktv2p = lammpsInterface_->nktv2p(); in cauchy_born_stress() local
1767 const double fact = -lammpsInterface_->mvv2e()*nktv2p; in cauchy_born_stress()
1959 const double nktv2p = lammpsInterface_->nktv2p(); in compute_elastic_deformation_gradient() local
1960 const double fact = 1.0/ ( lammpsInterface_->mvv2e()*nktv2p ); in compute_elastic_deformation_gradient()
1977 const double nktv2p = lammpsInterface_->nktv2p(); in compute_elastic_deformation_gradient2() local
1978 const double fact = 1.0/ ( lammpsInterface_->mvv2e()*nktv2p ); in compute_elastic_deformation_gradient2()
/dports/science/lammps/lammps-stable_29Sep2021/src/SHOCK/
H A Dfix_msst.cpp275 nktv2p = force->nktv2p; in init()
443 p_msst = nktv2p * mvv2e * velocity * velocity * total_mass * in initial_integrate()
446 (qmass * nktv2p * mvv2e); in initial_integrate()
701 p_msst = nktv2p * mvv2e * velocity * velocity * total_mass * in final_integrate()
704 ( qmass * nktv2p * mvv2e ); in final_integrate()
899 energy -= p0 * ( v0 - volume ) / nktv2p; in compute_scalar()
948 force->nktv2p + e0 - e; in compute_hugoniot()
974 (1.0 - v / v0 ) * force->nktv2p / v0; in compute_rayleigh()
/dports/science/lammps/lammps-stable_29Sep2021/src/QTB/
H A Dfix_qbmsst.cpp313 nktv2p = force->nktv2p; in init()
573 p_qbmsst = nktv2p * mvv2e * velocity * velocity * total_mass * in initial_integrate()
576 (qmass * nktv2p * mvv2e); in initial_integrate()
729 p_qbmsst = nktv2p * mvv2e * velocity * velocity * total_mass * in final_integrate()
732 ( qmass * nktv2p * mvv2e ); in final_integrate()
928 energy -= p0 * ( v0 - volume ) / nktv2p; in compute_scalar()
971 force->nktv2p + e0 - e; in compute_hugoniot()
994 (1.0 - v / v0 ) * force->nktv2p / v0; in compute_rayleigh()

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