/dports/science/lammps/lammps-stable_29Sep2021/src/REPLICA/ |
H A D | compute_pressure_grem.cpp | 85 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 …]
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H A D | temper_npt.h | 38 double nktv2p; variable
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | compute_pressure.cpp | 145 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 …]
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H A D | update.cpp | 166 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()
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H A D | compute_stress_atom.cpp | 288 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()
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H A D | normal_model_hertz_stiffness.h | 134 kn /= force->nktv2p; 135 kt /= force->nktv2p;
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | compute_pressure.cpp | 155 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 …]
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H A D | compute_heat_flux.cpp | 180 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()
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H A D | compute_centroid_stress_atom.cpp | 404 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()
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H A D | update.cpp | 140 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()
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H A D | compute_stress_atom.cpp | 331 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/UEF/ |
H A D | compute_pressure_uef.cpp | 135 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()
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/dports/science/lammps/lammps-stable_29Sep2021/examples/COUPLE/fortran_dftb/ |
H A D | simple.f90 | 28 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)
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/dports/science/lammps/lammps-stable_29Sep2021/src/BOCS/ |
H A D | compute_pressure_bocs.cpp | 133 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 …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/ |
H A D | compute_stress_mop_profile.cpp | 154 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 …]
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H A D | compute_stress_mop.cpp | 154 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 …]
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H A D | compute_pressure_cylinder.cpp | 112 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()
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H A D | compute_stress_mop.h | 46 double pos, pos1, dt, nktv2p, ftm2v; variable
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/dports/science/lammps/lammps-stable_29Sep2021/src/TALLY/ |
H A D | compute_stress_tally.cpp | 239 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MESSAGE/ |
H A D | fix_client_md.cpp | 297 double nktv2p = force->nktv2p; in receive_fev() local 299 double factor = inv_nprocs * pconvert * volume / nktv2p; in receive_fev()
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H A D | server_md.cpp | 385 double nktv2p = force->nktv2p; in send_fev() local 387 double factor = pconvert / volume * nktv2p; in send_fev()
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/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/ |
H A D | ATC_Transfer.cpp | 1491 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()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/ |
H A D | ATC_Transfer.cpp | 1491 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/SHOCK/ |
H A D | fix_msst.cpp | 275 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/QTB/ |
H A D | fix_qbmsst.cpp | 313 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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