/dports/math/cppad/CppAD-20210000.8/include/cppad/local/sweep/ |
H A D | for_hes.hpp | 457 atom_j = 0; in for_hes() 484 CPPAD_ASSERT_UNKNOWN( atom_j < atom_n ); in for_hes() 487 atom_x[atom_j] = parameter[arg[0]]; in for_hes() 490 type_x[atom_j] = dynamic_enum; in for_hes() 492 type_x[atom_j] = constant_enum; in for_hes() 495 ++atom_j; in for_hes() 496 if( atom_j == atom_n ) in for_hes() 505 CPPAD_ASSERT_UNKNOWN( atom_j < atom_n ); in for_hes() 509 type_x[atom_j] = variable_enum; in for_hes() 512 ++atom_j; in for_hes() [all …]
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H A D | reverse.hpp | 657 atom_j = atom_n; in reverse() 669 CPPAD_ASSERT_UNKNOWN( atom_j == 0 ); in reverse() 697 CPPAD_ASSERT_UNKNOWN( atom_j <= atom_n ); in reverse() 700 --atom_j; in reverse() 701 atom_ix[atom_j] = 0; in reverse() 711 if( atom_j == 0 ) in reverse() 722 --atom_j; in reverse() 723 atom_ix[atom_j] = size_t( arg[0] ); in reverse() 724 atom_type_x[atom_j] = variable_enum; in reverse() 727 atom_tx[atom_j*atom_k1 + ell] = in reverse() [all …]
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H A D | rev_jac.hpp | 648 atom_j = atom_n; in rev_jac() 681 --atom_j; in rev_jac() 683 atom_x[atom_j] = parameter[arg[0]]; in rev_jac() 686 type_x[atom_j] = dynamic_enum; in rev_jac() 688 type_x[atom_j] = constant_enum; in rev_jac() 690 atom_ix[atom_j] = 0; in rev_jac() 692 if( atom_j == 0 ) in rev_jac() 703 --atom_j; in rev_jac() 706 type_x[atom_j] = variable_enum; in rev_jac() 708 atom_ix[atom_j] = size_t(arg[0]); in rev_jac() [all …]
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H A D | for_jac.hpp | 623 atom_j = 0; in for_jac() 656 CPPAD_ASSERT_UNKNOWN( atom_j < atom_n ); in for_jac() 659 atom_x[atom_j] = parameter[arg[0]]; in for_jac() 662 type_x[atom_j] = dynamic_enum; in for_jac() 664 type_x[atom_j] = constant_enum; in for_jac() 667 ++atom_j; in for_jac() 668 if( atom_j == atom_n ) in for_jac() 677 CPPAD_ASSERT_UNKNOWN( atom_j < atom_n ); in for_jac() 681 type_x[atom_j] = variable_enum; in for_jac() 684 ++atom_j; in for_jac() [all …]
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H A D | rev_hes.hpp | 632 atom_j = atom_n; in rev_hes() 660 --atom_j; in rev_hes() 662 atom_x[atom_j] = parameter[arg[0]]; in rev_hes() 665 type_x[atom_j] = dynamic_enum; in rev_hes() 667 type_x[atom_j] = constant_enum; in rev_hes() 669 atom_ix[atom_j] = 0; in rev_hes() 671 if( atom_j == 0 ) in rev_hes() 682 --atom_j; in rev_hes() 685 type_x[atom_j] = variable_enum; in rev_hes() 687 atom_ix[atom_j] = size_t(arg[0]); in rev_hes() [all …]
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H A D | forward2.hpp | 535 atom_j = 0; in forward2() 608 CPPAD_ASSERT_UNKNOWN( atom_j < atom_n ); in forward2() 612 atom_type_x[atom_j] = dynamic_enum; in forward2() 614 atom_type_x[atom_j] = constant_enum; in forward2() 621 ++atom_j; in forward2() 622 if( atom_j == atom_n ) in forward2() 631 CPPAD_ASSERT_UNKNOWN( atom_j < atom_n ); in forward2() 633 atom_type_x[atom_j] = variable_enum; in forward2() 635 atom_tx_all[atom_j*(q*r+1)+0] = in forward2() 644 ++atom_j; in forward2() [all …]
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H A D | forward0.hpp | 816 atom_j = 0; in forward0() 841 CPPAD_ASSERT_UNKNOWN( atom_j < atom_n ); in forward0() 845 atom_type_x[atom_j] = dynamic_enum; in forward0() 847 atom_type_x[atom_j] = constant_enum; in forward0() 848 atom_par_x[atom_j] = parameter[ arg[0] ]; in forward0() 849 atom_tx[atom_j++] = parameter[ arg[0] ]; in forward0() 851 if( atom_j == atom_n ) in forward0() 866 CPPAD_ASSERT_UNKNOWN( atom_j < atom_n ); in forward0() 868 atom_type_x[atom_j] = variable_enum; in forward0() 872 if( atom_j == atom_n ) in forward0() [all …]
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H A D | forward1.hpp | 900 atom_j = 0; in forward1() 934 CPPAD_ASSERT_UNKNOWN( atom_j < atom_n ); in forward1() 938 atom_type_x[atom_j] = dynamic_enum; in forward1() 940 atom_type_x[atom_j] = constant_enum; in forward1() 946 ++atom_j; in forward1() 947 if( atom_j == atom_n ) in forward1() 956 CPPAD_ASSERT_UNKNOWN( atom_j < atom_n ); in forward1() 958 atom_type_x[atom_j] = variable_enum; in forward1() 963 ++atom_j; in forward1() 964 if( atom_j == atom_n ) in forward1() [all …]
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/dports/math/cppad/CppAD-20210000.8/include/cppad/local/optimize/ |
H A D | get_par_usage.hpp | 332 atom_j = 0; in get_par_usage() 347 CPPAD_ASSERT_UNKNOWN( atom_j == atom_n ); in get_par_usage() 368 atom_ix[atom_j] = 0; in get_par_usage() 370 type_x[atom_j] = variable_enum; in get_par_usage() 371 ++atom_j; in get_par_usage() 372 if( atom_j == atom_n ) in get_par_usage() 379 atom_ix[atom_j] = size_t( arg[0] ); in get_par_usage() 382 type_x[atom_j] = dynamic_enum; in get_par_usage() 384 type_x[atom_j] = dynamic_enum; in get_par_usage() 385 ++atom_j; in get_par_usage() [all …]
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H A D | get_op_usage.hpp | 702 atom_j = atom_n; in get_op_usage() 778 CPPAD_ASSERT_UNKNOWN( 0 < atom_j && atom_j <= atom_n ); in get_op_usage() 779 --atom_j; in get_op_usage() 780 if( atom_j == 0 ) in get_op_usage() 783 atom_ix[atom_j] = 0; in get_op_usage() 788 type_x[atom_j] = dynamic_enum; in get_op_usage() 800 CPPAD_ASSERT_UNKNOWN( 0 < atom_j && atom_j <= atom_n ); in get_op_usage() 801 --atom_j; in get_op_usage() 802 if( atom_j == 0 ) in get_op_usage() 805 atom_ix[atom_j] = size_t(arg[0]); in get_op_usage() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/ |
H A D | lal_neighbor_gpu.cu | 258 numtyp4 atom_i, atom_j; in calc_neigh_list_cell() local 303 fetch4(atom_j,lpid_j,pos_tex); in calc_neigh_list_cell() 306 pos_sh[tid].x = atom_j.x; in calc_neigh_list_cell() 307 pos_sh[tid].y = atom_j.y; in calc_neigh_list_cell() 308 pos_sh[tid].z = atom_j.z; in calc_neigh_list_cell() 326 diff.x = atom_i.x - simd_broadcast_d(atom_j.x, j, simd_size); in calc_neigh_list_cell() 395 numtyp4 atom_i, atom_j; in calc_neigh_list_cell() local 438 fetch4(atom_j,pid_j,pos_tex); //[pid_j]; in calc_neigh_list_cell() 439 pos_sh[tid].x = atom_j.x; in calc_neigh_list_cell() 440 pos_sh[tid].y = atom_j.y; in calc_neigh_list_cell() [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyCluster_KP__MD_527786671773_000/ |
H A D | ThreeBodyCluster.c | 125 int atom_j; in compute_routine() local 231 atom_j = neigh_list_of_current_part[neigh_count]; /* get neighbor ID */ in compute_routine() 233 if (atom_j == atom_i) continue; in compute_routine() 240 r_ij[d] = coords[atom_j * DIM + d] - coords[atom_i * DIM + d]; in compute_routine() 251 if (!(particle_contributing[atom_j] in compute_routine() 252 && atom_j < atom_i)) /* effective half-list */ in compute_routine() 256 phi2_contrib_prefactor = (particle_contributing[atom_j]) ? 1.0 : 0.5; in compute_routine() 281 force[atom_j * DIM + d] in compute_routine() 320 = coords[atom_k * DIM + d] - coords[atom_j * DIM + d]; in compute_routine() 366 force[atom_j * DIM + d] in compute_routine()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyCluster_BH__MD_043141570610_000/ |
H A D | ThreeBodyCluster.c | 125 int atom_j; in compute_routine() local 231 atom_j = neigh_list_of_current_part[neigh_count]; /* get neighbor ID */ in compute_routine() 233 if (atom_j == atom_i) continue; in compute_routine() 240 r_ij[d] = coords[atom_j * DIM + d] - coords[atom_i * DIM + d]; in compute_routine() 251 if (!(particle_contributing[atom_j] in compute_routine() 252 && atom_j < atom_i)) /* effective half-list */ in compute_routine() 256 phi2_contrib_prefactor = (particle_contributing[atom_j]) ? 1.0 : 0.5; in compute_routine() 281 force[atom_j * DIM + d] in compute_routine() 320 = coords[atom_k * DIM + d] - coords[atom_j * DIM + d]; in compute_routine() 366 force[atom_j * DIM + d] in compute_routine()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyBondOrder_KDS__MD_697985444380_000/ |
H A D | ThreeBodyBondOrder.c | 137 int atom_j; in compute_routine() local 269 atom_j = neigh_list_of_current_part[neigh_count]; /* get ID */ in compute_routine() 276 r_ij[dim] = coords[atom_j * DIM + dim] - coords[atom_i * DIM + dim]; in compute_routine() 305 atom_j = neigh_list_of_current_part[neigh_count]; /* get ID */ in compute_routine() 312 r_ij[dim] = coords[atom_j * DIM + dim] - coords[atom_i * DIM + dim]; in compute_routine() 332 if (atom_k == atom_j) { continue; } in compute_routine() 357 = coords[atom_k * DIM + dim] - coords[atom_j * DIM + dim]; in compute_routine() 404 force[atom_j * DIM + dim] in compute_routine() 453 if (atom_k == atom_j) { continue; } in compute_routine() 478 = coords[atom_k * DIM + dim] - coords[atom_j * DIM + dim]; in compute_routine() [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyCluster_Gong__MD_065419309200_000/ |
H A D | ThreeBodyCluster.c | 125 int atom_j; in compute_routine() local 231 atom_j = neigh_list_of_current_part[neigh_count]; /* get neighbor ID */ in compute_routine() 235 phi2_contrib_prefactor = (particle_contributing[atom_j]) ? 1.0 : 0.5; in compute_routine() 242 r_ij[d] = coords[atom_j * DIM + d] - coords[atom_i * DIM + d]; in compute_routine() 253 if (!(particle_contributing[atom_j] in compute_routine() 254 && atom_j < atom_i)) /* effective half-list */ in compute_routine() 279 force[atom_j * DIM + d] in compute_routine() 316 = coords[atom_k * DIM + d] - coords[atom_j * DIM + d]; in compute_routine() 362 force[atom_j * DIM + d] in compute_routine()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyCluster_SRS__MD_814842199451_000/ |
H A D | ThreeBodyCluster.c | 125 int atom_j; in compute_routine() local 231 atom_j = neigh_list_of_current_part[neigh_count]; /* get neighbor ID */ in compute_routine() 235 phi2_contrib_prefactor = (particle_contributing[atom_j]) ? 1.0 : 0.5; in compute_routine() 242 r_ij[d] = coords[atom_j * DIM + d] - coords[atom_i * DIM + d]; in compute_routine() 253 if (!(particle_contributing[atom_j] in compute_routine() 254 && atom_j < atom_i)) /* effective half-list */ in compute_routine() 279 force[atom_j * DIM + d] in compute_routine() 316 = coords[atom_k * DIM + d] - coords[atom_j * DIM + d]; in compute_routine() 362 force[atom_j * DIM + d] in compute_routine()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyBondOrder_PPM__MD_184422512875_000/ |
H A D | ThreeBodyBondOrder.c | 128 int atom_j; in compute_routine() local 234 atom_j = neigh_list_of_current_part[neigh_count]; /* get ID */ in compute_routine() 241 r_ij[dim] = coords[atom_j * DIM + dim] - coords[atom_i * DIM + dim]; in compute_routine() 261 if (atom_k == atom_j) { continue; } in compute_routine() 286 = coords[atom_k * DIM + dim] - coords[atom_j * DIM + dim]; in compute_routine() 332 force[atom_j * DIM + dim] in compute_routine() 343 if (atom_k == atom_j) { continue; } in compute_routine() 368 = coords[atom_k * DIM + dim] - coords[atom_j * DIM + dim]; in compute_routine() 401 force[atom_j * DIM + dim] in compute_routine()
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/dports/science/lammps/lammps-stable_29Sep2021/src/REAXFF/ |
H A D | reaxff_forces.cpp | 141 reax_atom *atom_i, *atom_j; in Init_Forces_noQEq() local 187 atom_j = &(system->my_atoms[j]); in Init_Forces_noQEq() 194 type_j = atom_j->type; in Init_Forces_noQEq() 213 jhb_top = End_Index(atom_j->Hindex, hbonds); in Init_Forces_noQEq() 217 Set_End_Index(atom_j->Hindex, jhb_top+1, hbonds); in Init_Forces_noQEq() 268 reax_atom *atom_i, *atom_j; in Estimate_Storages() local 302 atom_j = &(system->my_atoms[j]); in Estimate_Storages() 312 if (j < system->n || atom_i->orig_id < atom_j->orig_id) //tryQEq ||1 in Estimate_Storages()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyBondOrder_WR__MD_817691861922_000/ |
H A D | ThreeBodyBondOrder.c | 132 int atom_j; in compute_routine() local 238 atom_j = neigh_list_of_current_part[neigh_count]; /* get ID */ in compute_routine() 245 r_ij[dim] = coords[atom_j * DIM + dim] - coords[atom_i * DIM + dim]; in compute_routine() 265 if (atom_k == atom_j) { continue; } in compute_routine() 290 = coords[atom_k * DIM + dim] - coords[atom_j * DIM + dim]; in compute_routine() 343 force[atom_j * DIM + dim] in compute_routine() 354 if (atom_k == atom_j) { continue; } in compute_routine() 379 = coords[atom_k * DIM + dim] - coords[atom_j * DIM + dim]; in compute_routine() 412 force[atom_j * DIM + dim] in compute_routine()
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/dports/biology/protomol/protomol/framework/base/ |
H A D | reducedHessBond.cpp | 5 const Vector3D& atom_j, in reducedHessBond() argument 9 Vector3D rij(atom_j - atom_i); in reducedHessBond()
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | reaxff_forces_omp.cpp | 232 reax_atom *atom_i, *atom_j; in Init_Forces_noQEq_OMP() local 254 atom_j, type_j, pj, sbp_j, nbr_pj, jhb, twbp) in Init_Forces_noQEq_OMP() 278 atom_j = &(system->my_atoms[j]); in Init_Forces_noQEq_OMP() 279 type_j = atom_j->type; in Init_Forces_noQEq_OMP() 395 atom_j = &(system->my_atoms[j]); in Init_Forces_noQEq_OMP() 396 type_j = atom_j->type; in Init_Forces_noQEq_OMP() 413 jhb_top = End_Index(atom_j->Hindex, hbonds); in Init_Forces_noQEq_OMP() 414 Set_End_Index(atom_j->Hindex, jhb_top+1, hbonds); in Init_Forces_noQEq_OMP()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/gpu/ |
H A D | lal_neighbor_gpu.cu | 159 numtyp4 atom_i, atom_j; in calc_neigh_list_cell() local 202 fetch4(atom_j,pid_j,pos_tex); //[pid_j]; in calc_neigh_list_cell() 203 pos_sh[tid].x = atom_j.x; in calc_neigh_list_cell() 204 pos_sh[tid].y = atom_j.y; in calc_neigh_list_cell() 205 pos_sh[tid].z = atom_j.z; in calc_neigh_list_cell()
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_dftb3_methods.F | 86 … INTEGER :: atom_i, atom_j, blk, handle, i, ia, iac, & local 174 atom_j = atom_of_kind(icol) 190 force(jkind)%rho_elec(i, atom_j) = force(jkind)%rho_elec(i, atom_j) - fi 262 atom_j = atom_of_kind(jatom) 282 force(jkind)%rho_elec(i, atom_j) = force(jkind)%rho_elec(i, atom_j) - fi
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_dftb3_methods.F | 86 … INTEGER :: atom_i, atom_j, blk, handle, i, ia, iac, & local 174 atom_j = atom_of_kind(icol) 190 force(jkind)%rho_elec(i, atom_j) = force(jkind)%rho_elec(i, atom_j) - fi 262 atom_j = atom_of_kind(jatom) 282 force(jkind)%rho_elec(i, atom_j) = force(jkind)%rho_elec(i, atom_j) - fi
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H A D | topology_coordinate_util.F | 101 INTEGER :: atom_i, atom_j, counter, dim0, dim1, & local 450 atom_j = ex_bond_list(iatom)%array1(j) 456 IF (ex_bond_list(atom_i)%array1(counter) == atom_j) THEN 468 pairs(N, 2) = atom_j 497 atom_j = ex_bend_list(iatom)%array1(j) 500 IF (atom_i == atom_j) CYCLE 504 IF (ex_bond_list(atom_i)%array1(counter) == atom_j) THEN 513 IF (ex_bend_list(atom_i)%array1(counter) == atom_j) THEN 525 pairs(N, 2) = atom_j
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