/dports/science/openkim/openkim-api-v1.1.1/DOCs/TEMPLATEs/ |
H A D | model_El_P_Template.F90 | 397 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
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H A D | model_El_P_Template.c | 129 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 …]
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H A D | model_driver_P_Template.F90 | 433 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
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/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_F90/ |
H A D | ex_model_Ar_P_MLJ_F90.F90 | 411 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
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/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_C/ |
H A D | ex_model_Ar_P_MLJ_C.c | 139 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 …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW__MD_335816936951_004/ |
H A D | helper.cpp | 31 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()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW_MX2__MD_242389978788_001/ |
H A D | helper.cpp | 3 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()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/ |
H A D | helper.cpp | 31 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()
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/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_MI_OPBC_H_F/ |
H A D | ex_model_Ar_P_MLJ_MI_OPBC_H_F.F90 | 70 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 …]
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/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003/ |
H A D | MJ_MorrisAgaLevashov_Fe.f90 | 197 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 …]
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/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_NEIGH_PURE_H_F/ |
H A D | ex_model_Ar_P_MLJ_NEIGH_PURE_H_F.F90 | 70 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 …]
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/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_CLUSTER_F90/ |
H A D | ex_model_Ar_P_MLJ_CLUSTER_F90.F90 | 70 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
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/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ar_P_MLJ_NEIGH_RVEC_F/ |
H A D | ex_model_Ar_P_MLJ_NEIGH_RVEC_F.F90 | 70 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
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/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ne_P_MLJ_NEIGH_RVEC_F/ |
H A D | ex_model_Ne_P_MLJ_NEIGH_RVEC_F.c | 92 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()
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/dports/science/kim-api/kim-api-2.2.1/examples/portable-models/ex_model_Ar_P_MLJ_Fortran/ |
H A D | ex_model_Ar_P_MLJ_Fortran.f90 | 183 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
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/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_Ne_P_fastLJ/ |
H A D | ex_model_Ne_P_fastLJ.c | 100 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 …]
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/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/TT_Modified_HellmannBichVogel_2007_He__MO_126942667206_002/ |
H A D | TT_Modified_HellmannBichVogel_2007_He.f90 | 318 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 …]
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/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODEL_DRIVERs/ex_model_driver_P_LJ/ |
H A D | ex_model_driver_P_LJ.F90 | 448 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
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/dports/science/openkim/openkim-api-v1.1.1/EXAMPLEs/MODELs/ex_model_ArNe_P_MLJ_NEIGH_RVEC_F/ |
H A D | ex_model_ArNe_P_MLJ_NEIGH_RVEC_F.F90 | 78 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
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/dports/science/kim-api/kim-api-2.2.1/examples/portable-models/ex_model_Ar_P_Morse_07C/ |
H A D | ex_model_Ar_P_Morse_07C.c | 235 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()
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/dports/science/kim-api/kim-api-2.2.1/examples/portable-models/ex_model_Ar_P_Morse_07C_w_Extensions/ |
H A D | ex_model_Ar_P_Morse_07C_w_Extensions.c | 239 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()
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/dports/science/kim-api/kim-api-2.2.1/examples/model-drivers/LennardJones612__MD_414112407348_003/ |
H A D | LennardJones612Implementation.hpp | 229 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()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/LJ__MD_414112407348_003/ |
H A D | LennardJones612Implementation.hpp | 226 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()
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/dports/science/kim-api/kim-api-2.2.1/examples/portable-models/ex_model_Ar_P_Morse_MultiCutoff/ |
H A D | ex_model_Ar_P_Morse_MultiCutoff.c | 256 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()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/Morse_Shifted__MD_552566534109_004/ |
H A D | Morse_Shifted.c | 253 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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