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/dports/science/openkim/openkim-api-v1.1.1/DOCs/TEMPLATEs/
H A Dmodel_El_P_Template.F90397 dEidr = dphi ! double contribution
399 dEidr = 0.5d0*dphi ! regular contribution
425 virial_global(1) = virial_global(1) + Rij(1)*Rij(1)*dEidr/r
426 virial_global(2) = virial_global(2) + Rij(2)*Rij(2)*dEidr/r
427 virial_global(3) = virial_global(3) + Rij(3)*Rij(3)*dEidr/r
428 virial_global(4) = virial_global(4) + Rij(2)*Rij(3)*dEidr/r
429 virial_global(5) = virial_global(5) + Rij(1)*Rij(3)*dEidr/r
430 virial_global(6) = virial_global(6) + Rij(1)*Rij(2)*dEidr/r
436 force(:,i) = force(:,i) + dEidr*Rij/r ! accumulate force on atom i
437 force(:,j) = force(:,j) - dEidr*Rij/r ! accumulate force on atom j
H A Dmodel_El_P_Template.c129 double dEidr; in compute() local
442 dEidr = dphi; in compute()
447 dEidr = 0.5*dphi; in compute()
481 virial[0] += Rij[0]*Rij[0]*dEidr/R; in compute()
482 virial[1] += Rij[1]*Rij[1]*dEidr/R; in compute()
483 virial[2] += Rij[2]*Rij[2]*dEidr/R; in compute()
484 virial[3] += Rij[1]*Rij[2]*dEidr/R; in compute()
485 virial[4] += Rij[0]*Rij[2]*dEidr/R; in compute()
486 virial[5] += Rij[0]*Rij[1]*dEidr/R; in compute()
494 force[i*DIM + k] += dEidr*Rij[k]/R; /* accumulate force on atom i */ in compute()
[all …]
H A Dmodel_driver_P_Template.F90433 dEidr = dphi ! double contribution
436 dEidr = 0.5d0*dphi ! regular contribution
449 dEidr = dphi ! double contribution
451 dEidr = 0.5d0*dphi ! regular contribution
481 Compute_Energy_Forces = kim_api_process_dEdr_f(pkim, dEidr, r, loc(Rij), i, j)
502 force(:,i) = force(:,i) + dEidr*Rij/r ! accumulate force on atom i
503 force(:,j) = force(:,j) - dEidr*Rij/r ! accumulate force on atom j
/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_F90/
H A Dex_model_Ar_P_MLJ_F90.F90411 dEidr = dphi ! double contribution
413 dEidr = 0.5d0*dphi ! regular contribution
439 virial_global(1) = virial_global(1) + Rij(1)*Rij(1)*dEidr/r
440 virial_global(2) = virial_global(2) + Rij(2)*Rij(2)*dEidr/r
441 virial_global(3) = virial_global(3) + Rij(3)*Rij(3)*dEidr/r
442 virial_global(4) = virial_global(4) + Rij(2)*Rij(3)*dEidr/r
443 virial_global(5) = virial_global(5) + Rij(1)*Rij(3)*dEidr/r
444 virial_global(6) = virial_global(6) + Rij(1)*Rij(2)*dEidr/r
450 force(:,i) = force(:,i) + dEidr*Rij/r ! accumulate force on atom i
451 force(:,j) = force(:,j) - dEidr*Rij/r ! accumulate force on atom j
/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_C/
H A Dex_model_Ar_P_MLJ_C.c139 double dEidr; in compute() local
452 dEidr = dphi; in compute()
457 dEidr = 0.5*dphi; in compute()
491 virial[0] += Rij[0]*Rij[0]*dEidr/R; in compute()
492 virial[1] += Rij[1]*Rij[1]*dEidr/R; in compute()
493 virial[2] += Rij[2]*Rij[2]*dEidr/R; in compute()
494 virial[3] += Rij[1]*Rij[2]*dEidr/R; in compute()
495 virial[4] += Rij[0]*Rij[2]*dEidr/R; in compute()
496 virial[5] += Rij[0]*Rij[1]*dEidr/R; in compute()
504 force[i*DIM + k] += dEidr*Rij[k]/R; /* accumulate force on atom i */ in compute()
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW__MD_335816936951_004/
H A Dhelper.cpp31 void ProcessVirialTerm(double const dEidr, in ProcessVirialTerm() argument
36 double const v = dEidr / rij; in ProcessVirialTerm()
47 void ProcessParticleVirialTerm(double const dEidr, in ProcessParticleVirialTerm() argument
54 double const v = dEidr / rij; in ProcessParticleVirialTerm()
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW_MX2__MD_242389978788_001/
H A Dhelper.cpp3 void ProcessVirialTerm(double const dEidr, in ProcessVirialTerm() argument
8 double const v = dEidr / rij; in ProcessVirialTerm()
19 void ProcessParticleVirialTerm(double const dEidr, in ProcessParticleVirialTerm() argument
26 double const v = dEidr / rij; in ProcessParticleVirialTerm()
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/
H A Dhelper.cpp31 void ProcessVirialTerm(double const dEidr, in ProcessVirialTerm() argument
36 double const v = dEidr / rij; in ProcessVirialTerm()
47 void ProcessParticleVirialTerm(double const dEidr, in ProcessParticleVirialTerm() argument
54 double const v = dEidr / rij; in ProcessParticleVirialTerm()
/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_MI_OPBC_H_F/
H A Dex_model_Ar_P_MLJ_MI_OPBC_H_F.F9070 double precision r,Rsqij,phi,dphi,d2phi,dEidr local
243 dEidr = dphi ! double contribution
245 dEidr = 0.5d0*dphi ! regular contribution
263 virial_global(1) = virial_global(1) + Rij(1)*Rij(1)*dEidr/r
264 virial_global(2) = virial_global(2) + Rij(2)*Rij(2)*dEidr/r
265 virial_global(3) = virial_global(3) + Rij(3)*Rij(3)*dEidr/r
266 virial_global(4) = virial_global(4) + Rij(2)*Rij(3)*dEidr/r
267 virial_global(5) = virial_global(5) + Rij(1)*Rij(3)*dEidr/r
268 virial_global(6) = virial_global(6) + Rij(1)*Rij(2)*dEidr/r
271 force(:,i) = force(:,i) + dEidr*Rij/r ! accumulate force on atom i
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003/
H A DMJ_MorrisAgaLevashov_Fe.f90197 real(c_double) :: r,Rsqij,phi,dphi,dEidr = 0.0_cd local
344 dEidr = dphi
346 dEidr = 0.5_cd*dphi
372 virial(1) = virial(1) + Rij(1)*Rij(1)*dEidr/r
373 virial(2) = virial(2) + Rij(2)*Rij(2)*dEidr/r
374 virial(3) = virial(3) + Rij(3)*Rij(3)*dEidr/r
375 virial(4) = virial(4) + Rij(2)*Rij(3)*dEidr/r
376 virial(5) = virial(5) + Rij(1)*Rij(3)*dEidr/r
377 virial(6) = virial(6) + Rij(1)*Rij(2)*dEidr/r
383 force(:,i) = force(:,i) + dEidr*Rij/r ! accumulate force on atom i
[all …]
/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_NEIGH_PURE_H_F/
H A Dex_model_Ar_P_MLJ_NEIGH_PURE_H_F.F9070 double precision r,Rsqij,phi,dphi,d2phi,dEidr local
236 dEidr = dphi ! double contribution
238 dEidr = 0.5d0*dphi ! regular contribution
256 virial_global(1) = virial_global(1) + Rij(1)*Rij(1)*dEidr/r
257 virial_global(2) = virial_global(2) + Rij(2)*Rij(2)*dEidr/r
258 virial_global(3) = virial_global(3) + Rij(3)*Rij(3)*dEidr/r
259 virial_global(4) = virial_global(4) + Rij(2)*Rij(3)*dEidr/r
260 virial_global(5) = virial_global(5) + Rij(1)*Rij(3)*dEidr/r
261 virial_global(6) = virial_global(6) + Rij(1)*Rij(2)*dEidr/r
264 force(:,i) = force(:,i) + dEidr*Rij/r ! accumulate forces on i
[all …]
/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_CLUSTER_F90/
H A Dex_model_Ar_P_MLJ_CLUSTER_F90.F9070 double precision r,Rsqij,phi,dphi,d2phi,dEidr local
191 dEidr = dphi ! compute dEidr -- double contribution
200 virial_global(1) = virial_global(1) + Rij(1)*Rij(1)*dEidr/r
201 virial_global(2) = virial_global(2) + Rij(2)*Rij(2)*dEidr/r
202 virial_global(3) = virial_global(3) + Rij(3)*Rij(3)*dEidr/r
203 virial_global(4) = virial_global(4) + Rij(2)*Rij(3)*dEidr/r
204 virial_global(5) = virial_global(5) + Rij(1)*Rij(3)*dEidr/r
205 virial_global(6) = virial_global(6) + Rij(1)*Rij(2)*dEidr/r
208 force(:,i) = force(:,i) + dEidr*Rij/r ! accumulate force on atom i
209 force(:,j) = force(:,j) - dEidr*Rij/r ! accumulate force on atom j
/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_NEIGH_RVEC_F/
H A Dex_model_Ar_P_MLJ_NEIGH_RVEC_F.F9070 double precision r,Rsqij,phi,dphi,d2phi,dEidr local
202 dEidr = 0.5d0*dphi !
210 virial_global(1) = virial_global(1) + Rij(1,jj)*Rij(1,jj)*dEidr/r
211 virial_global(2) = virial_global(2) + Rij(2,jj)*Rij(2,jj)*dEidr/r
212 virial_global(3) = virial_global(3) + Rij(3,jj)*Rij(3,jj)*dEidr/r
213 virial_global(4) = virial_global(4) + Rij(2,jj)*Rij(3,jj)*dEidr/r
214 virial_global(5) = virial_global(5) + Rij(1,jj)*Rij(3,jj)*dEidr/r
215 virial_global(6) = virial_global(6) + Rij(1,jj)*Rij(2,jj)*dEidr/r
218 force(:,i) = force(:,i) + dEidr*Rij(:,jj)/r ! accumulate forces on j
219 force(:,j) = force(:,j) - dEidr*Rij(:,jj)/r ! accumulate forces on i
/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ne_P_MLJ_NEIGH_RVEC_F/
H A Dex_model_Ne_P_MLJ_NEIGH_RVEC_F.c92 double dEidr; in compute() local
242 dEidr = 0.5*dphi; in compute()
258 virial[0] += Rij[jj*DIM + 0]*Rij[jj*DIM + 0]*dEidr/R; in compute()
259 virial[1] += Rij[jj*DIM + 1]*Rij[jj*DIM + 1]*dEidr/R; in compute()
260 virial[2] += Rij[jj*DIM + 2]*Rij[jj*DIM + 2]*dEidr/R; in compute()
261 virial[3] += Rij[jj*DIM + 1]*Rij[jj*DIM + 2]*dEidr/R; in compute()
262 virial[4] += Rij[jj*DIM + 0]*Rij[jj*DIM + 2]*dEidr/R; in compute()
263 virial[5] += Rij[jj*DIM + 0]*Rij[jj*DIM + 1]*dEidr/R; in compute()
271 force[i*DIM + k] += dEidr*Rij[jj*DIM + k]/R; in compute()
272 force[j*DIM + k] -= dEidr*Rij[jj*DIM + k]/R; in compute()
/dports/science/kim-api/kim-api-2.2.1/examples/portable-models/ex_model_Ar_P_MLJ_Fortran/
H A Dex_model_Ar_P_MLJ_Fortran.f90183 real(c_double) :: r, Rsqij, phi, dphi, dEidr = 0.0_cd local
327 dEidr = 0.5_cd * dphi
344 virial(1) = virial(1) + Rij(1) * Rij(1) * dEidr / r
345 virial(2) = virial(2) + Rij(2) * Rij(2) * dEidr / r
346 virial(3) = virial(3) + Rij(3) * Rij(3) * dEidr / r
347 virial(4) = virial(4) + Rij(2) * Rij(3) * dEidr / r
348 virial(5) = virial(5) + Rij(1) * Rij(3) * dEidr / r
349 virial(6) = virial(6) + Rij(1) * Rij(2) * dEidr / r
355 force(:, i) = force(:, i) + dEidr * Rij / r ! accumulate force on i
356 force(:, j) = force(:, j) - dEidr * Rij / r ! accumulate force on j
/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ne_P_fastLJ/
H A Dex_model_Ne_P_fastLJ.c100 double dEidr; in neigh_pure_h_compute() local
246 fac=dEidr*Rm2; in neigh_pure_h_compute()
379 double dEidr; in neigh_pure_f_compute() local
523 fac=dEidr*Rm2; in neigh_pure_f_compute()
653 double dEidr; in neigh_rvec_f_compute() local
797 fac=dEidr*Rm2; in neigh_rvec_f_compute()
927 double dEidr; in mi_opbc_h_compute() local
1081 fac=dEidr*Rm2; in mi_opbc_h_compute()
1220 double dEidr; in mi_opbc_f_compute() local
1372 fac=dEidr*Rm2; in mi_opbc_f_compute()
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/TT_Modified_HellmannBichVogel_2007_He__MO_126942667206_002/
H A DTT_Modified_HellmannBichVogel_2007_He.f90318 real(c_double) :: r,Rsqij,phi,dphi,dEidr = 0.0_cd local
468 dEidr = dphi
470 dEidr = 0.5_cd*dphi
495 virial(1) = virial(1) + Rij(1)*Rij(1)*dEidr/r
496 virial(2) = virial(2) + Rij(2)*Rij(2)*dEidr/r
497 virial(3) = virial(3) + Rij(3)*Rij(3)*dEidr/r
498 virial(4) = virial(4) + Rij(2)*Rij(3)*dEidr/r
499 virial(5) = virial(5) + Rij(1)*Rij(3)*dEidr/r
500 virial(6) = virial(6) + Rij(1)*Rij(2)*dEidr/r
506 force(:,i) = force(:,i) + dEidr*Rij/r ! accumulate force on atom i
[all …]
/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODEL_DRIVERs/ex_model_driver_P_LJ/
H A Dex_model_driver_P_LJ.F90448 dEidr = dphi ! double contribution
451 dEidr = 0.5d0*dphi ! regular contribution
464 dEidr = dphi ! double contribution
466 dEidr = 0.5d0*dphi ! regular contribution
496 Compute_Energy_Forces = kim_api_process_dEdr_f(pkim, dEidr, r, loc(Rij), i, j)
517 force(:,i) = force(:,i) + dEidr*Rij/r ! accumulate force on atom i
518 force(:,j) = force(:,j) - dEidr*Rij/r ! accumulate force on atom j
/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_ArNe_P_MLJ_NEIGH_RVEC_F/
H A Dex_model_ArNe_P_MLJ_NEIGH_RVEC_F.F9078 double precision r,Rsqij,phi,dphi,d2phi,dEidr local
221 dEidr = 0.5d0*dphi ! compute dEidr
229 virial_global(1) = virial_global(1) + Rij(1,jj)*Rij(1,jj)*dEidr/r
230 virial_global(2) = virial_global(2) + Rij(2,jj)*Rij(2,jj)*dEidr/r
231 virial_global(3) = virial_global(3) + Rij(3,jj)*Rij(3,jj)*dEidr/r
232 virial_global(4) = virial_global(4) + Rij(2,jj)*Rij(3,jj)*dEidr/r
233 virial_global(5) = virial_global(5) + Rij(1,jj)*Rij(3,jj)*dEidr/r
234 virial_global(6) = virial_global(6) + Rij(1,jj)*Rij(2,jj)*dEidr/r
237 force(:,i) = force(:,i) + dEidr*Rij(:,jj)/r ! accumulate force on atom i
238 force(:,j) = force(:,j) - dEidr*Rij(:,jj)/r ! accumulate force on atom j
/dports/science/kim-api/kim-api-2.2.1/examples/portable-models/ex_model_Ar_P_Morse_07C/
H A Dex_model_Ar_P_Morse_07C.c235 double dEidr = 0.0; in model_compute() local
423 dEidr = dphi; in model_compute()
428 dEidr = 0.5 * dphi; in model_compute()
439 if (particleContributing[j]) { dEidr = dphi; } in model_compute()
442 dEidr = 0.5 * dphi; in model_compute()
470 modelComputeArguments, dEidr, R, pRij, i, j); in model_compute()
510 += dEidr * Rij[k] / R; /* accumulate force on i */ in model_compute()
512 -= dEidr * Rij[k] / R; /* accumulate force on j */ in model_compute()
/dports/science/kim-api/kim-api-2.2.1/examples/portable-models/ex_model_Ar_P_Morse_07C_w_Extensions/
H A Dex_model_Ar_P_Morse_07C_w_Extensions.c239 double dEidr = 0.0; in model_compute() local
427 dEidr = dphi; in model_compute()
432 dEidr = 0.5 * dphi; in model_compute()
443 if (particleContributing[j]) { dEidr = dphi; } in model_compute()
446 dEidr = 0.5 * dphi; in model_compute()
474 modelComputeArguments, dEidr, R, pRij, i, j); in model_compute()
514 += dEidr * Rij[k] / R; /* accumulate force on i */ in model_compute()
516 -= dEidr * Rij[k] / R; /* accumulate force on j */ in model_compute()
/dports/science/kim-api/kim-api-2.2.1/examples/model-drivers/LennardJones612__MD_414112407348_003/
H A DLennardJones612Implementation.hpp229 void ProcessVirialTerm(const double & dEidr,
235 void ProcessParticleVirialTerm(const double & dEidr,
479 double const dEidr = dEidrByR * rij; in Compute() local
484 dEidr, rij, r_ij_const, i, j); in Compute()
494 ProcessVirialTerm(dEidr, rij, r_ij_const, i, j, virial); in Compute()
500 dEidr, rij, r_ij_const, i, j, particleVirial); in Compute()
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/LJ__MD_414112407348_003/
H A DLennardJones612Implementation.hpp226 void ProcessVirialTerm(const double & dEidr,
230 void ProcessParticleVirialTerm(const double & dEidr,
471 double const dEidr = dEidrByR * rij; in Compute() local
476 dEidr, rij, r_ij_const, i, j); in Compute()
485 { ProcessVirialTerm(dEidr, rij, r_ij_const, virial); } in Compute()
490 dEidr, rij, r_ij_const, i, j, particleVirial); in Compute()
/dports/science/kim-api/kim-api-2.2.1/examples/portable-models/ex_model_Ar_P_Morse_MultiCutoff/
H A Dex_model_Ar_P_Morse_MultiCutoff.c256 double dEidr; in loops() local
321 dEidr = dphi; in loops()
326 dEidr = 0.5 * dphi; in loops()
337 if (particleContributing[j]) { dEidr = dphi; } in loops()
340 dEidr = 0.5 * dphi; in loops()
368 modelComputeArguments, dEidr, R, pRij, i, j); in loops()
408 += dEidr * Rij[k] / R; /* accumulate force on i */ in loops()
410 -= dEidr * Rij[k] / R; /* accumulate force on j */ in loops()
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/Morse_Shifted__MD_552566534109_004/
H A DMorse_Shifted.c253 double dEidr = 0.0; in compute() local
462 dEidr = dphi; in compute()
467 dEidr = 0.5 * dphi; in compute()
479 if (particleContributing[j]) { dEidr = dphi; } in compute()
482 dEidr = 0.5 * dphi; in compute()
509 modelComputeArguments, dEidr, R, pRij, i, j); in compute()
516 v = dEidr / R; in compute()
586 force[i * DIM + k] += dEidr * Rij[k] / R; in compute()
588 force[j * DIM + k] -= dEidr * Rij[k] / R; in compute()

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