| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | improper_class2_kokkos.cpp | 252 rmag2[i] = delr[i][0]*delr[i][0] + delr[i][1]*delr[i][1] + delr[i][2]*delr[i][2]; in operator ()()
307 rABxrCB[0] = delr[0][1]*delr[1][2] - delr[0][2]*delr[1][1]; in operator ()()
308 rABxrCB[1] = delr[0][2]*delr[1][0] - delr[0][0]*delr[1][2]; in operator ()()
309 rABxrCB[2] = delr[0][0]*delr[1][1] - delr[0][1]*delr[1][0]; in operator ()()
312 rDBxrAB[0] = delr[2][1]*delr[0][2] - delr[2][2]*delr[0][1]; in operator ()()
313 rDBxrAB[1] = delr[2][2]*delr[0][0] - delr[2][0]*delr[0][2]; in operator ()()
314 rDBxrAB[2] = delr[2][0]*delr[0][1] - delr[2][1]*delr[0][0]; in operator ()()
317 rCBxrDB[0] = delr[1][1]*delr[2][2] - delr[1][2]*delr[2][1]; in operator ()()
318 rCBxrDB[1] = delr[1][2]*delr[2][0] - delr[1][0]*delr[2][2]; in operator ()()
319 rCBxrDB[2] = delr[1][0]*delr[2][1] - delr[1][1]*delr[2][0]; in operator ()()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | improper_class2_omp.cpp | 149 rmag2[i] = delr[i][0]*delr[i][0] + delr[i][1]*delr[i][1] + in eval()
150 delr[i][2]*delr[i][2]; in eval()
157 costheta[0] = (delr[0][0]*delr[1][0] + delr[0][1]*delr[1][1] + in eval()
159 costheta[1] = (delr[1][0]*delr[2][0] + delr[1][1]*delr[2][1] + in eval()
161 costheta[2] = (delr[0][0]*delr[2][0] + delr[0][1]*delr[2][1] + in eval()
183 cross(delr[0],delr[1],rABxrCB); in eval()
184 cross(delr[2],delr[0],rDBxrAB); in eval()
185 cross(delr[1],delr[2],rCBxrDB); in eval()
481 delr[0][0],delr[0][1],delr[0][2], in eval()
482 delr[1][0],delr[1][1],delr[1][2], in eval()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/ |
| H A D | improper_class2.cpp | 137 rmag2[i] = delr[i][0]*delr[i][0] + delr[i][1]*delr[i][1] + in compute()
138 delr[i][2]*delr[i][2]; in compute()
145 costheta[0] = (delr[0][0]*delr[1][0] + delr[0][1]*delr[1][1] + in compute()
147 costheta[1] = (delr[1][0]*delr[2][0] + delr[1][1]*delr[2][1] + in compute()
149 costheta[2] = (delr[0][0]*delr[2][0] + delr[0][1]*delr[2][1] + in compute()
171 cross(delr[0],delr[1],rABxrCB); in compute()
172 cross(delr[2],delr[0],rDBxrAB); in compute()
173 cross(delr[1],delr[2],rCBxrDB); in compute()
467 delr[0][0],delr[0][1],delr[0][2], in compute()
468 delr[1][0],delr[1][1],delr[1][2], in compute()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
| H A D | pair_coul_streitz.cpp | 350 delr[0] = xtmp - x[j][0]; in compute()
351 delr[1] = ytmp - x[j][1]; in compute()
352 delr[2] = ztmp - x[j][2]; in compute()
353 rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; in compute()
372 f[i][0] += delr[0]*fpair; in compute()
373 f[i][1] += delr[1]*fpair; in compute()
374 f[i][2] += delr[2]*fpair; in compute()
382 0.0,ecoul,fpair,delr[0],delr[1],delr[2]); in compute()
422 delr[0] = xtmp - x[j][0]; in compute()
425 rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; in compute()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CG-DNA/ |
| H A D | bond_oxdna_fene.cpp | 150 double delr[3], ebond, fbond; in compute() local
193 delr[0] = x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]; in compute()
194 delr[1] = x[a][1] + ra_cs[1] - x[b][1] - rb_cs[1]; in compute()
195 delr[2] = x[a][2] + ra_cs[2] - x[b][2] - rb_cs[2]; in compute()
196 rsq = delr[0] * delr[0] + delr[1] * delr[1] + delr[2] * delr[2]; in compute()
215 delf[0] = delr[0] * fbond; in compute()
216 delf[1] = delr[1] * fbond; in compute()
217 delf[2] = delr[2] * fbond; in compute()
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| H A D | pair_oxdna2_dh.cpp | 84 double rtmp_s[3],delr[3]; in compute() local
152 delr[0] = rtmp_s[0] - x[b][0] - rb_cs[0]; in compute()
153 delr[1] = rtmp_s[1] - x[b][1] - rb_cs[1]; in compute()
154 delr[2] = rtmp_s[2] - x[b][2] - rb_cs[2]; in compute()
155 rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; in compute()
186 delf[0] = delr[0] * fpair; in compute()
187 delf[1] = delr[1] * fpair; in compute()
188 delf[2] = delr[2] * fpair; in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ML-IAP/ |
| H A D | mliap_descriptor_snap.cpp | 82 const double *delr = data->rij[ij]; in compute_descriptors() local
84 snaptr->rij[ninside][0] = delr[0]; in compute_descriptors()
85 snaptr->rij[ninside][1] = delr[1]; in compute_descriptors()
86 snaptr->rij[ninside][2] = delr[2]; in compute_descriptors()
135 const double *delr = data->rij[ij]; in compute_forces() local
137 snaptr->rij[ninside][0] = delr[0]; in compute_forces()
138 snaptr->rij[ninside][1] = delr[1]; in compute_forces()
139 snaptr->rij[ninside][2] = delr[2]; in compute_forces()
212 snaptr->rij[ninside][0] = delr[0]; in compute_force_gradients()
213 snaptr->rij[ninside][1] = delr[1]; in compute_force_gradients()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/QEQ/ |
| H A D | fix_qeq_dynamic.cpp | 179 double r, rsq, delr[3], rinv; in compute_eneg() local
216 delr[0] = x[i][0] - x[j][0]; in compute_eneg()
217 delr[1] = x[i][1] - x[j][1]; in compute_eneg()
218 delr[2] = x[i][2] - x[j][2]; in compute_eneg()
219 rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; in compute_eneg()
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| H A D | fix_qeq_fire.cpp | 239 double r, rsq, delr[3], rinv; in compute_eneg() local
276 delr[0] = x[i][0] - x[j][0]; in compute_eneg()
277 delr[1] = x[i][1] - x[j][1]; in compute_eneg()
278 delr[2] = x[i][2] - x[j][2]; in compute_eneg()
279 rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; in compute_eneg()
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| H A D | fix_qeq_slater.cpp | 172 double r, rsq, delr[3]; in compute_H() local
203 delr[0] = x[i][0] - x[j][0]; in compute_H()
204 delr[1] = x[i][1] - x[j][1]; in compute_H()
205 delr[2] = x[i][2] - x[j][2]; in compute_H()
206 rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; in compute_H()
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/chelp/grid/ |
| H A D | chelp_grid.F | 27 double precision rmax(3),rmin(3),delr
70 > mt_dbl,1,delr))
71 > delr =0.1d0
72 call chelp_grid_size_compute(rmin,rmax,delr,nr)
154 subroutine chelp_grid_size_compute(rmin,rmax,delr,nr) argument
162 double precision delr
176 if(delr1.gt.delr) goto 10
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/chelp/grid/ |
| H A D | chelp_grid.F | 27 double precision rmax(3),rmin(3),delr
70 > mt_dbl,1,delr))
71 > delr =0.1d0
72 call chelp_grid_size_compute(rmin,rmax,delr,nr)
154 subroutine chelp_grid_size_compute(rmin,rmax,delr,nr) argument
162 double precision delr
176 if(delr1.gt.delr) goto 10
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/ |
| H A D | compute_hma.cpp | 321 double delr[3]; in compute_vector() local
322 delr[0] = ix[0] - jx[0]; in compute_vector()
323 delr[1] = ix[1] - jx[1]; in compute_vector()
324 delr[2] = ix[2] - jx[2]; in compute_vector()
325 double rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; in compute_vector()
330 … force->pair->single_hessian(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); in compute_vector()
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | compute_rdf.cpp | 155 if (force->pair) delr = force->pair->cutforce / nbin; in init()
157 delrinv = 1.0/delr; in init()
162 array[i][0] = (i+0.5) * delr; in init()
310 rlower = ibin*delr; in compute_array()
311 rupper = (ibin+1)*delr; in compute_array()
329 rlower = ibin*delr; in compute_array()
330 rupper = (ibin+1)*delr; in compute_array()
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| H A D | fix_dt_reset.cpp | 167 double delx,dely,delz,delr; in end_of_step() local
195 delr = sqrt(delx*delx + dely*dely + delz*delz); in end_of_step()
196 if (delr > xmax) dt *= xmax/delr; in end_of_step()
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| H A D | fix_wall_sph.cpp | 164 double dx,dy,dz,del1,del2,delxy,delr,rsq,r,rinv; in post_force() local
208 delr = cylradius - delxy; in post_force()
210 dx = -delr/delxy * x[i][0]; in post_force()
211 dy = -delr/delxy * x[i][1]; in post_force()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | compute_rdf.cpp | 182 delr = cutoff_user / nbin; in init()
183 } else delr = force->pair->cutforce / nbin; in init()
185 delrinv = 1.0/delr; in init()
190 array[i][0] = (i+0.5) * delr; in init()
385 rlower = ibin*delr; in compute_array()
386 rupper = (ibin+1)*delr; in compute_array()
406 rlower = ibin*delr; in compute_array()
407 rupper = (ibin+1)*delr; in compute_array()
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| H A D | fix_dt_reset.cpp | 150 double delx, dely, delz, delr; in end_of_step() local
182 delr = sqrt(delx * delx + dely * dely + delz * delz); in end_of_step()
183 if (delr > xmax) dt *= xmax / delr; in end_of_step()
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| /dports/science/plumed/plumed2-2.7.2/src/mapping/ |
| H A D | PathTools.cpp | 258 double delr = 1.0 / static_cast<double>( nbetween ); in main() local
270 pos.displaceReferenceConfiguration( -i*delr, mydir ); in main()
278 pos.displaceReferenceConfiguration( i*delr, mydir ); in main()
286 pos.displaceReferenceConfiguration( i*delr, mydir ); in main()
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| /dports/science/plumed/plumed2-2.7.2/src/tools/ |
| H A D | HistogramBead.cpp | 131 std::string lb,ub; double delr = ( range[1]-range[0] ) / static_cast<double>( nbins ); in generateBins() local
133 Tools::convert( range[0]+i*delr, lb ); in generateBins()
134 Tools::convert( range[0]+(i+1)*delr, ub ); in generateBins()
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| /dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000/ |
| H A D | Al.meam | 8 delr = 0.1
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| /dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Cu__SM_316120381362_000/ |
| H A D | Cu_etesami.meam | 2 delr = 0.25658351
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| /dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_000/ |
| H A D | Ni_etesami.meam | 2 delr = 0.25658351
|
| /dports/science/openkim-models/openkim-models-2021-01-28/portable-models/MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_000/ |
| H A D | Al.meam | 9 delr = 0.1
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| /dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000/ |
| H A D | Fe.meam | 2 delr = 0.25658351
|