/dports/science/kim-api/kim-api-2.2.1/examples/model-drivers/LennardJones612__MD_414112407348_003/ |
H A D | LennardJones612ImplementationComputeDispatch.cpp | 18 forces, 31 forces, 44 forces, 57 forces, 70 forces, 83 forces, 96 forces, 109 forces, 122 forces, 135 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/LJ__MD_414112407348_003/ |
H A D | LennardJones612ImplementationComputeDispatch.cpp | 18 forces, 31 forces, 44 forces, 57 forces, 70 forces, 83 forces, 96 forces, 109 forces, 122 forces, 135 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SNAP__MD_536750310735_000/ |
H A D | SNAPImplementationComputeDispatch.cpp | 18 forces, 31 forces, 44 forces, 57 forces, 70 forces, 83 forces, 96 forces, 109 forces, 122 forces, 135 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/DUNN__MD_292677547454_000/ |
H A D | ANNImplementationComputeDispatch.cpp | 17 forces, 30 forces, 43 forces, 56 forces, 69 forces, 82 forces, 95 forces, 108 forces, 121 forces, 134 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_Dynamo__MD_120291908751_005/ |
H A D | EAM_ImplementationComputeDispatch.cpp | 17 forces, 30 forces, 43 forces, 56 forces, 69 forces, 82 forces, 95 forces, 108 forces, 121 forces, 134 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_CubicNaturalSpline__MD_853402641673_002/ |
H A D | EAM_ImplementationComputeDispatch.cpp | 17 forces, 30 forces, 43 forces, 56 forces, 69 forces, 82 forces, 95 forces, 108 forces, 121 forces, 134 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_QuinticClampedSpline__MD_532469991695_003/ |
H A D | EAM_ImplementationComputeDispatch.cpp | 17 forces, 30 forces, 43 forces, 56 forces, 69 forces, 82 forces, 95 forces, 108 forces, 121 forces, 134 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW__MD_335816936951_004/ |
H A D | StillingerWeberImplementationComputeDispatch.cpp | 17 forces, 30 forces, 43 forces, 56 forces, 69 forces, 82 forces, 95 forces, 108 forces, 121 forces, 134 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_QuinticHermiteSpline__MD_029719603993_003/ |
H A D | EAM_ImplementationComputeDispatch.cpp | 17 forces, 30 forces, 43 forces, 56 forces, 69 forces, 82 forces, 95 forces, 108 forces, 121 forces, 134 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW_MX2__MD_242389978788_001/ |
H A D | StillingerWeberImplementationComputeDispatch.cpp | 17 forces, 30 forces, 43 forces, 56 forces, 69 forces, 82 forces, 95 forces, 108 forces, 121 forces, 134 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/ |
H A D | ANNImplementationComputeDispatch.cpp | 17 forces, 30 forces, 43 forces, 56 forces, 69 forces, 82 forces, 95 forces, 108 forces, 121 forces, 134 forces, [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/MEAM_LAMMPS__MD_249792265679_000/ |
H A D | meam_implementation_compute_dispatch.cpp | 8 particle_contributing, coordinates, energy, forces, particle_energy, 14 particle_contributing, coordinates, energy, forces, particle_energy, 20 particle_contributing, coordinates, energy, forces, particle_energy, 26 particle_contributing, coordinates, energy, forces, particle_energy, 32 particle_contributing, coordinates, energy, forces, particle_energy, 38 particle_contributing, coordinates, energy, forces, particle_energy, 44 particle_contributing, coordinates, energy, forces, particle_energy, 50 particle_contributing, coordinates, energy, forces, particle_energy, 56 particle_contributing, coordinates, energy, forces, particle_energy, 62 particle_contributing, coordinates, energy, forces, particle_energy, [all …]
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/dports/science/chrono/chrono-7.0.1/src/chrono/physics/ |
H A D | ChLoadBodyMesh.cpp | 47 this->forces.clear(); in InputSimpleForces() 55 this->forces.push_back(mforce); in InputSimpleForces() 64 this->forces.clear(); in SetContactMesh() 69 for (int i = 0; i < forces.size(); ++i) in LoadGet_ndof_x() 76 for (int i = 0; i < forces.size(); ++i) in LoadGet_ndof_w() 83 for (int i = 0; i < forces.size(); ++i) { in LoadGetStateBlock_x() 85 forces[i]->LoadGetStateBlock_x(mDi); in LoadGetStateBlock_x() 93 for (int i = 0; i < forces.size(); ++i) { in LoadGetStateBlock_w() 95 forces[i]->LoadGetStateBlock_w(mDi); in LoadGetStateBlock_w() 104 for (int i = 0; i < forces.size(); ++i) { in LoadStateIncrement() [all …]
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/dports/science/gromacs/gromacs-2021.4/api/nblib/tests/ |
H A D | nbkernelsystem.cpp | 81 gmx::ArrayRef<Vec3> forces(simState.forces()); in TEST() local 98 gmx::ArrayRef<Vec3> forces(simState.forces()); in TEST() local 118 gmx::ArrayRef<Vec3> forces(simState.forces()); in TEST() local 152 gmx::ArrayRef<Vec3> forces(simState.forces()); in TEST() local 156 std::vector<Vec3> forces_1(forces.size()); in TEST() 157 std::copy(forces.begin(), forces.end(), begin(forces_1)); in TEST() 160 zeroCartesianArray(forces); in TEST() 170 EXPECT_EQ(forces[i][j], forces_1[i][j]); in TEST() 178 zeroCartesianArray(forces); in TEST() 182 std::vector<Vec3> forces_2(forces.size()); in TEST() [all …]
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/dports/science/py-phono3py/phono3py-1.22.3/test/ |
H A D | phono3py_params_NaCl111.yaml | 196 forces: 211 forces: 225 forces: 239 forces: 253 forces: 267 forces: 281 forces: 295 forces: 309 forces: 323 forces: [all …]
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/dports/biology/lamarc/lamarc-2.1.8/src/ui_interface/ |
H A D | force_interface.cpp | 267 vars.forces.SetMaxEvents(val,force_COAL); in Set() 283 vars.forces.SetAllThetaStartValuesFST(); in Set() 345 vars.forces.SetAllThetaStartValues(val); in Set() 388 return vars.forces.GetGrowthScheme(); in Get() 393 vars.forces.SetGrowthScheme(val); in Set() 424 return vars.forces.GetGrowthType(); in Get() 429 vars.forces.SetGrowthType(val); in Set() 652 return vars.forces.GetSelectionType(); in Get() 657 vars.forces.SetSelectionType(val); in Set() 840 vars.forces.SetMaxEvents(val,force_MIG); in Set() [all …]
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/dports/science/plumed/plumed2-2.7.2/src/core/ |
H A D | Colvar.cpp | 76 vector<double> forces(3*nat+9); in apply() local 85 omp_v(0,0)+=forces[3*nat+0]; in apply() 86 omp_v(0,1)+=forces[3*nat+1]; in apply() 87 omp_v(0,2)+=forces[3*nat+2]; in apply() 88 omp_v(1,0)+=forces[3*nat+3]; in apply() 89 omp_v(1,1)+=forces[3*nat+4]; in apply() 90 omp_v(1,2)+=forces[3*nat+5]; in apply() 109 vector<double> forces(1); in apply() local 110 if(getPntrToComponent(0)->applyForce(forces)) modifyForceOnEnergy()+=forces[0]; in apply() 112 vector<double> forces(1); in apply() local [all …]
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/dports/science/chrono/chrono-7.0.1/src/chrono/fea/ |
H A D | ChLoadContactSurfaceMesh.cpp | 66 this->forces.clear(); in InputSimpleForces() 95 this->forces.push_back(mforce); in InputSimpleForces() 104 forces.clear(); in SetContactMesh() 111 for (int i = 0; i < forces.size(); ++i) in LoadGet_ndof_x() 118 for (int i = 0; i < forces.size(); ++i) in LoadGet_ndof_w() 125 for (int i = 0; i < forces.size(); ++i) { in LoadGetStateBlock_x() 133 for (int i = 0; i < forces.size(); ++i) { in LoadGetStateBlock_w() 142 for (int i = 0; i < forces.size(); ++i) { in LoadStateIncrement() 152 for (int i = 0; i < forces.size(); ++i) { in ComputeQ() 162 for (int i = 0; i < forces.size(); ++i) { in ComputeJacobian() [all …]
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/dports/science/simbody/simbody-Simbody-3.7/Simbody/src/ |
H A D | GeneralForceSubsystem.cpp | 116 m_forces = &forces; in initializeAll() 137 m_forces = &forces; in initializeCachedAndNonCached() 158 m_forces = &forces; in initializeNonCached() 353 m_forces = &forces; in initializeAll() 374 m_forces = &forces; in initializeCachedAndNonCached() 395 m_forces = &forces; in initializeNonCached() 540 delete forces[i]; in ~GeneralForceSubsystemRep() 553 return forces.size(); in getNumForces() 558 return *forces[index]; in getForce() 563 return *forces[index]; in updForce() [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/tests/ |
H A D | test_force_ewald.cpp | 114 REQUIRE(force.forces[0][0] == Approx(3.959178977)); 115 REQUIRE(force.forces[0][1] == Approx(3.959178977)); 116 REQUIRE(force.forces[0][2] == Approx(0.000000000)); 117 REQUIRE(force.forces[1][0] == Approx(-0.078308730)); 118 REQUIRE(force.forces[1][1] == Approx(-0.078308730)); 119 REQUIRE(force.forces[1][2] == Approx(0.000000000)); 194 REQUIRE(force.forces[0][2] == Approx(0.000000000)); 195 REQUIRE(force.forces[1][0] == Approx(0.000000000)); 196 REQUIRE(force.forces[1][1] == Approx(0.000000000)); 197 REQUIRE(force.forces[1][2] == Approx(0.000000000)); [all …]
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H A D | test_force.cpp | 92 REQUIRE(force.forces[0][0] == Approx(3.2)); 93 REQUIRE(force.forces[0][1] == Approx(3.4)); 94 REQUIRE(force.forces[0][2] == Approx(0.0)); 212 REQUIRE(force.forces[0][2] == Approx(0.0)); 261 noIonForce.evaluateWithIonDerivs(ions3, ions3, psi, noElecForce.forces, noElecForce.forces); 262 noElecForce.evaluateWithIonDerivs(elec, ions3, psi, noIonForce.forces, noIonForce.forces); 353 REQUIRE(force.forces[0][2] == Approx(0.0)); 356 REQUIRE(force.forces[1][2] == Approx(0.0)); 436 REQUIRE(elecForce.forces[0][i] == Approx(0.0)); 437 REQUIRE(elecForce.forces[1][i] == Approx(0.0)); [all …]
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/dports/science/gromacs/gromacs-2021.4/api/nblib/listed_forces/tests/ |
H A D | calculator.cpp | 81 for (size_t i = 0; i < forces.size(); ++i) in compareVectors() 124 std::vector<gmx::RVec> forces; member in nblib::test::__anon73782eee0111::ListedExampleData 136 computeForces(indices, bonds, x, &forces, *pbc); in TEST_F() 139 vector3DTest.testVectors(forces, "Bond forces"); in TEST_F() 156 computeForces(indices, angles, x, &forces, *pbc); in TEST_F() 159 vector3DTest.testVectors(forces, "Angle forces"); in TEST_F() 164 reduceListedForces(interactions, x, &forces, *pbc); in TEST_F() 202 refForces = data.forces; in SetUp() 215 compareVectors(forces, refForces, refForces); in testForces() 234 lfCalculator.compute(x, forces, energies); in TEST_F() [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | pao_ml_descriptor.F | 174 forces(iatom, i) = forces(iatom, i) - SUM(block_M*block_D(:, :, i)) 175 forces(jatom, i) = forces(jatom, i) + SUM(block_M*block_D(:, :, i)) 349 forces(iatom, :) = forces(iatom, :) - sbeta*jbeta*Rij*w 350 forces(jatom, :) = forces(jatom, :) + sbeta*jbeta*Rij*w 351 forces(iatom, :) = forces(iatom, :) - sbeta*kbeta*Rik*w 352 forces(katom, :) = forces(katom, :) + sbeta*kbeta*Rik*w 353 forces(jatom, :) = forces(jatom, :) - jbeta*kbeta*Rjk*w 354 forces(katom, :) = forces(katom, :) + jbeta*kbeta*Rjk*w 399 IF (PRESENT(forces)) THEN 402 forces(1, :) = forces(1, :) + G [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | pao_ml_descriptor.F | 174 forces(iatom, i) = forces(iatom, i) - SUM(block_M*block_D(:, :, i)) 175 forces(jatom, i) = forces(jatom, i) + SUM(block_M*block_D(:, :, i)) 349 forces(iatom, :) = forces(iatom, :) - sbeta*jbeta*Rij*w 350 forces(jatom, :) = forces(jatom, :) + sbeta*jbeta*Rij*w 351 forces(iatom, :) = forces(iatom, :) - sbeta*kbeta*Rik*w 352 forces(katom, :) = forces(katom, :) + sbeta*kbeta*Rik*w 353 forces(jatom, :) = forces(jatom, :) - jbeta*kbeta*Rjk*w 354 forces(katom, :) = forces(katom, :) + jbeta*kbeta*Rjk*w 399 IF (PRESENT(forces)) THEN 402 forces(1, :) = forces(1, :) + G [all …]
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/dports/science/octopus/octopus-10.5/testsuite/finite_systems_3d/ |
H A D | 12-forces.test | 13 Input: 12-forces.01-N2_gs.inp 17 match ; Force Ion-ion; LINEFIELD(static/forces, 2, 6) ; -0.342936E+01 18 match ; Force Local ; LINEFIELD(static/forces, 2, 12) ; 0.322494E+01 19 match ; Force NL ; LINEFIELD(static/forces, 2, 15) ; 0.523198E+00 20 match ; Force SCF ; LINEFIELD(static/forces, 2, 24) ; -0.555902E-07 23 Input: 12-forces.02-N2_gs.inp 27 match ; Force Ion-ion; LINEFIELD(static/forces, 2, 6) ; -0.580972E+01 28 match ; Force Local ; LINEFIELD(static/forces, 2, 12) ; 0.469193E+01 29 match ; Force NL ; LINEFIELD(static/forces, 2, 15) ; 0.115566E+01 30 match ; Force SCF ; LINEFIELD(static/forces, 2, 24) ; 0.872235E-07 [all …]
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