| /dports/science/kim-api/kim-api-2.2.1/examples/model-drivers/LennardJones612__MD_414112407348_003/ |
| H A D | LennardJones612ImplementationComputeDispatch.cpp | 14 particleSpeciesCodes,
27 particleSpeciesCodes,
40 particleSpeciesCodes,
53 particleSpeciesCodes,
66 particleSpeciesCodes,
79 particleSpeciesCodes,
92 particleSpeciesCodes,
105 particleSpeciesCodes,
118 particleSpeciesCodes,
131 particleSpeciesCodes,
[all …]
|
| H A D | LennardJones612Implementation.hpp | 211 int const *& particleSpeciesCodes,
220 int const * const particleSpeciesCodes) const;
253 const int * const particleSpeciesCodes,
298 const int * const particleSpeciesCodes, in Compute() argument
369 int const iSpecies = particleSpeciesCodes[i]; in Compute()
379 int const jSpecies = particleSpeciesCodes[j]; in Compute()
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/LJ__MD_414112407348_003/ |
| H A D | LennardJones612ImplementationComputeDispatch.cpp | 14 particleSpeciesCodes,
27 particleSpeciesCodes,
40 particleSpeciesCodes,
53 particleSpeciesCodes,
66 particleSpeciesCodes,
79 particleSpeciesCodes,
92 particleSpeciesCodes,
105 particleSpeciesCodes,
118 particleSpeciesCodes,
131 particleSpeciesCodes,
[all …]
|
| H A D | LennardJones612Implementation.hpp | 208 int const *& particleSpeciesCodes,
217 int const * const particleSpeciesCodes) const;
248 const int * const particleSpeciesCodes,
292 const int * const particleSpeciesCodes, in Compute() argument
363 int const iSpecies = particleSpeciesCodes[i]; in Compute()
372 int const jSpecies = particleSpeciesCodes[j]; in Compute()
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SNAP__MD_536750310735_000/ |
| H A D | SNAPImplementationComputeDispatch.cpp | 14 particleSpeciesCodes,
27 particleSpeciesCodes,
40 particleSpeciesCodes,
53 particleSpeciesCodes,
66 particleSpeciesCodes,
79 particleSpeciesCodes,
92 particleSpeciesCodes,
105 particleSpeciesCodes,
118 particleSpeciesCodes,
131 particleSpeciesCodes,
[all …]
|
| H A D | SNAPImplementation.hpp | 263 int const *&particleSpeciesCodes,
353 int const *particleSpeciesCodes,
364 void computeBeta(int const *particleSpeciesCodes, int const *particleContributing);
401 int const *const particleSpeciesCodes,
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/DUNN__MD_292677547454_000/ |
| H A D | ANNImplementationComputeDispatch.cpp | 13 particleSpeciesCodes,
26 particleSpeciesCodes,
39 particleSpeciesCodes,
52 particleSpeciesCodes,
65 particleSpeciesCodes,
78 particleSpeciesCodes,
91 particleSpeciesCodes,
104 particleSpeciesCodes,
117 particleSpeciesCodes,
130 particleSpeciesCodes,
[all …]
|
| H A D | ANNImplementation.cpp | 153 int const * particleSpeciesCodes = NULL; in Compute() local
172 particleSpeciesCodes, in Compute()
652 int const *& particleSpeciesCodes, in SetComputeMutableValues() argument
679 KIM::COMPUTE_ARGUMENT_NAME::particleSpeciesCodes, in SetComputeMutableValues()
680 &particleSpeciesCodes) in SetComputeMutableValues()
726 int const * const particleSpeciesCodes) const in CheckParticleSpeciesCodes()
732 if ((particleSpeciesCodes[i] < 0) in CheckParticleSpeciesCodes()
733 || (particleSpeciesCodes[i] >= descriptor_->get_num_species())) in CheckParticleSpeciesCodes()
|
| H A D | ANNImplementation.hpp | 169 int const *& particleSpeciesCodes,
178 int const * const particleSpeciesCodes) const;
197 const int * const particleSpeciesCodes,
229 const int * const particleSpeciesCodes, in Compute() argument
320 particleSpeciesCodes, in Compute()
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_Dynamo__MD_120291908751_005/ |
| H A D | EAM_ImplementationComputeDispatch.cpp | 13 particleSpeciesCodes,
26 particleSpeciesCodes,
39 particleSpeciesCodes,
52 particleSpeciesCodes,
65 particleSpeciesCodes,
78 particleSpeciesCodes,
91 particleSpeciesCodes,
104 particleSpeciesCodes,
117 particleSpeciesCodes,
130 particleSpeciesCodes,
[all …]
|
| H A D | EAM_Implementation.hpp | 288 int const *& particleSpeciesCodes,
326 const int * const particleSpeciesCodes,
359 const int * const particleSpeciesCodes, in Compute() argument
448 = densityCoeff_[particleSpeciesCodes[j]] in Compute()
449 [particleSpeciesCodes[i]]; in Compute()
457 = densityCoeff_[particleSpeciesCodes[i]] in Compute()
495 = embeddingCoeff_[particleSpeciesCodes[i]]; in Compute()
567 = rPhiCoeff_[particleSpeciesCodes[i]][particleSpeciesCodes[j]]; in Compute()
760 = rPhiCoeff_[particleSpeciesCodes[i]][particleSpeciesCodes[j]]; in Compute()
782 = densityCoeff_[particleSpeciesCodes[j]] in Compute()
[all …]
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_CubicNaturalSpline__MD_853402641673_002/ |
| H A D | EAM_ImplementationComputeDispatch.cpp | 13 particleSpeciesCodes,
26 particleSpeciesCodes,
39 particleSpeciesCodes,
52 particleSpeciesCodes,
65 particleSpeciesCodes,
78 particleSpeciesCodes,
91 particleSpeciesCodes,
104 particleSpeciesCodes,
117 particleSpeciesCodes,
130 particleSpeciesCodes,
[all …]
|
| H A D | EAM_Implementation.hpp | 288 int const *& particleSpeciesCodes,
326 const int * const particleSpeciesCodes,
359 const int * const particleSpeciesCodes, in Compute() argument
448 = densityCoeff_[particleSpeciesCodes[j]] in Compute()
449 [particleSpeciesCodes[i]]; in Compute()
457 = densityCoeff_[particleSpeciesCodes[i]] in Compute()
495 = embeddingCoeff_[particleSpeciesCodes[i]]; in Compute()
567 = rPhiCoeff_[particleSpeciesCodes[i]][particleSpeciesCodes[j]]; in Compute()
760 = rPhiCoeff_[particleSpeciesCodes[i]][particleSpeciesCodes[j]]; in Compute()
782 = densityCoeff_[particleSpeciesCodes[j]] in Compute()
[all …]
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_QuinticClampedSpline__MD_532469991695_003/ |
| H A D | EAM_ImplementationComputeDispatch.cpp | 13 particleSpeciesCodes,
26 particleSpeciesCodes,
39 particleSpeciesCodes,
52 particleSpeciesCodes,
65 particleSpeciesCodes,
78 particleSpeciesCodes,
91 particleSpeciesCodes,
104 particleSpeciesCodes,
117 particleSpeciesCodes,
130 particleSpeciesCodes,
[all …]
|
| H A D | EAM_Implementation.hpp | 288 int const *& particleSpeciesCodes,
326 const int * const particleSpeciesCodes,
359 const int * const particleSpeciesCodes, in Compute() argument
448 = densityCoeff_[particleSpeciesCodes[j]] in Compute()
449 [particleSpeciesCodes[i]]; in Compute()
457 = densityCoeff_[particleSpeciesCodes[i]] in Compute()
495 = embeddingCoeff_[particleSpeciesCodes[i]]; in Compute()
567 = rPhiCoeff_[particleSpeciesCodes[i]][particleSpeciesCodes[j]]; in Compute()
760 = rPhiCoeff_[particleSpeciesCodes[i]][particleSpeciesCodes[j]]; in Compute()
782 = densityCoeff_[particleSpeciesCodes[j]] in Compute()
[all …]
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW__MD_335816936951_004/ |
| H A D | StillingerWeberImplementationComputeDispatch.cpp | 13 particleSpeciesCodes,
26 particleSpeciesCodes,
39 particleSpeciesCodes,
52 particleSpeciesCodes,
65 particleSpeciesCodes,
78 particleSpeciesCodes,
91 particleSpeciesCodes,
104 particleSpeciesCodes,
117 particleSpeciesCodes,
130 particleSpeciesCodes,
[all …]
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_QuinticHermiteSpline__MD_029719603993_003/ |
| H A D | EAM_ImplementationComputeDispatch.cpp | 13 particleSpeciesCodes,
26 particleSpeciesCodes,
39 particleSpeciesCodes,
52 particleSpeciesCodes,
65 particleSpeciesCodes,
78 particleSpeciesCodes,
91 particleSpeciesCodes,
104 particleSpeciesCodes,
117 particleSpeciesCodes,
130 particleSpeciesCodes,
[all …]
|
| H A D | EAM_Implementation.hpp | 288 int const *& particleSpeciesCodes,
326 const int * const particleSpeciesCodes,
359 const int * const particleSpeciesCodes, in Compute() argument
448 = densityCoeff_[particleSpeciesCodes[j]] in Compute()
449 [particleSpeciesCodes[i]]; in Compute()
457 = densityCoeff_[particleSpeciesCodes[i]] in Compute()
495 = embeddingCoeff_[particleSpeciesCodes[i]]; in Compute()
567 = rPhiCoeff_[particleSpeciesCodes[i]][particleSpeciesCodes[j]]; in Compute()
760 = rPhiCoeff_[particleSpeciesCodes[i]][particleSpeciesCodes[j]]; in Compute()
782 = densityCoeff_[particleSpeciesCodes[j]] in Compute()
[all …]
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW_MX2__MD_242389978788_001/ |
| H A D | StillingerWeberImplementationComputeDispatch.cpp | 13 particleSpeciesCodes,
26 particleSpeciesCodes,
39 particleSpeciesCodes,
52 particleSpeciesCodes,
65 particleSpeciesCodes,
78 particleSpeciesCodes,
91 particleSpeciesCodes,
104 particleSpeciesCodes,
117 particleSpeciesCodes,
130 particleSpeciesCodes,
[all …]
|
| H A D | StillingerWeberImplementation.hpp | 190 int const *& particleSpeciesCodes,
199 int const * const particleSpeciesCodes) const;
218 const int * const particleSpeciesCodes,
292 const int * const particleSpeciesCodes, in Compute() argument
352 int const iSpecies = particleSpeciesCodes[i]; in Compute()
358 int const jSpecies = particleSpeciesCodes[j]; in Compute()
497 int const kSpecies = particleSpeciesCodes[k]; in Compute()
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/ |
| H A D | ANNImplementationComputeDispatch.cpp | 13 particleSpeciesCodes,
26 particleSpeciesCodes,
39 particleSpeciesCodes,
52 particleSpeciesCodes,
65 particleSpeciesCodes,
78 particleSpeciesCodes,
91 particleSpeciesCodes,
104 particleSpeciesCodes,
117 particleSpeciesCodes,
130 particleSpeciesCodes,
[all …]
|
| H A D | ANNImplementation.hpp | 186 int const *& particleSpeciesCodes,
195 int const * const particleSpeciesCodes) const;
214 const int * const particleSpeciesCodes,
264 const int * const particleSpeciesCodes, in Compute() argument
389 int const iSpecies = particleSpeciesCodes[i]; in Compute()
402 int const jSpecies = particleSpeciesCodes[j]; in Compute()
552 int const jSpecies = particleSpeciesCodes[j]; in Compute()
608 int const kSpecies = particleSpeciesCodes[k]; in Compute()
761 int const jSpecies = particleSpeciesCodes[j]; in Compute()
823 int const kSpecies = particleSpeciesCodes[k]; in Compute()
|
| /dports/science/openkim-models/openkim-models-2021-01-28/portable-models/Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002/ |
| H A D | Exp6_KongChakrabarty_1973_ArNe.f90 | 161 integer(c_int), pointer :: particleSpeciesCodes(:) local
184 KIM_COMPUTE_ARGUMENT_NAME_PARTICLE_SPECIES_CODES, N, particleSpeciesCodes, &
228 if (particleSpeciesCodes(i).ne.speccodeAr .and. particleSpeciesCodes(i).ne.speccodeNe) then
264 if (particleSpeciesCodes(i).eq.1 .and. particleSpeciesCodes(j).eq.1) then
266 elseif (particleSpeciesCodes(i).eq.2 .and. particleSpeciesCodes(j).eq.2) then
|
| /dports/science/kim-api/kim-api-2.2.1/cpp/src/ |
| H A D | KIM_ComputeArgumentName.cpp | 51 ComputeArgumentName const particleSpeciesCodes(ID_particleSpeciesCodes);
71 m[particleSpeciesCodes] = "particleSpeciesCodes"; in GetStringMap()
100 m[particleSpeciesCodes] = DataType(Integer); in GetDataTypeMap()
123 v.push_back(particleSpeciesCodes); in GetComputeArgumentVector()
|
| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_IMD__MD_113599595631_003/ |
| H A D | EAM_IMD.c | 72 int *particleSpeciesCodes; in compute() local
121 &particleSpeciesCodes) in compute()
168 if (particleSpeciesCodes[i] < 0 || particleSpeciesCodes[i] > ntypes) in compute()
236 it = particleSpeciesCodes[i]; in compute()
247 jt = particleSpeciesCodes[j]; in compute()
266 short_dist_warning(modelCompute, 0, i, j, particleSpeciesCodes, Rij, R); in compute()
316 short_dist_warning(modelCompute, 1, i, j, particleSpeciesCodes, Rij, R); in compute()
373 it = particleSpeciesCodes[i]; in compute()
384 jt = particleSpeciesCodes[j]; in compute()
403 short_dist_warning(modelCompute, 2, i, j, particleSpeciesCodes, Rij, R); in compute()
[all …]
|