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/dports/science/kim-api/kim-api-2.2.1/examples/model-drivers/LennardJones612__MD_414112407348_003/
H A DLennardJones612ImplementationComputeDispatch.cpp18 forces,
31 forces,
44 forces,
57 forces,
70 forces,
83 forces,
96 forces,
109 forces,
122 forces,
135 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/LJ__MD_414112407348_003/
H A DLennardJones612ImplementationComputeDispatch.cpp18 forces,
31 forces,
44 forces,
57 forces,
70 forces,
83 forces,
96 forces,
109 forces,
122 forces,
135 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SNAP__MD_536750310735_000/
H A DSNAPImplementationComputeDispatch.cpp18 forces,
31 forces,
44 forces,
57 forces,
70 forces,
83 forces,
96 forces,
109 forces,
122 forces,
135 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/DUNN__MD_292677547454_000/
H A DANNImplementationComputeDispatch.cpp17 forces,
30 forces,
43 forces,
56 forces,
69 forces,
82 forces,
95 forces,
108 forces,
121 forces,
134 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_Dynamo__MD_120291908751_005/
H A DEAM_ImplementationComputeDispatch.cpp17 forces,
30 forces,
43 forces,
56 forces,
69 forces,
82 forces,
95 forces,
108 forces,
121 forces,
134 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_CubicNaturalSpline__MD_853402641673_002/
H A DEAM_ImplementationComputeDispatch.cpp17 forces,
30 forces,
43 forces,
56 forces,
69 forces,
82 forces,
95 forces,
108 forces,
121 forces,
134 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_QuinticClampedSpline__MD_532469991695_003/
H A DEAM_ImplementationComputeDispatch.cpp17 forces,
30 forces,
43 forces,
56 forces,
69 forces,
82 forces,
95 forces,
108 forces,
121 forces,
134 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW__MD_335816936951_004/
H A DStillingerWeberImplementationComputeDispatch.cpp17 forces,
30 forces,
43 forces,
56 forces,
69 forces,
82 forces,
95 forces,
108 forces,
121 forces,
134 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_QuinticHermiteSpline__MD_029719603993_003/
H A DEAM_ImplementationComputeDispatch.cpp17 forces,
30 forces,
43 forces,
56 forces,
69 forces,
82 forces,
95 forces,
108 forces,
121 forces,
134 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW_MX2__MD_242389978788_001/
H A DStillingerWeberImplementationComputeDispatch.cpp17 forces,
30 forces,
43 forces,
56 forces,
69 forces,
82 forces,
95 forces,
108 forces,
121 forces,
134 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/
H A DANNImplementationComputeDispatch.cpp17 forces,
30 forces,
43 forces,
56 forces,
69 forces,
82 forces,
95 forces,
108 forces,
121 forces,
134 forces,
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/MEAM_LAMMPS__MD_249792265679_000/
H A Dmeam_implementation_compute_dispatch.cpp8 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 …]
/dports/science/chrono/chrono-7.0.1/src/chrono/physics/
H A DChLoadBodyMesh.cpp47 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 …]
/dports/science/gromacs/gromacs-2021.4/api/nblib/tests/
H A Dnbkernelsystem.cpp81 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 …]
/dports/science/py-phono3py/phono3py-1.22.3/test/
H A Dphono3py_params_NaCl111.yaml196 forces:
211 forces:
225 forces:
239 forces:
253 forces:
267 forces:
281 forces:
295 forces:
309 forces:
323 forces:
[all …]
/dports/biology/lamarc/lamarc-2.1.8/src/ui_interface/
H A Dforce_interface.cpp267 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 …]
/dports/science/plumed/plumed2-2.7.2/src/core/
H A DColvar.cpp76 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 …]
/dports/science/chrono/chrono-7.0.1/src/chrono/fea/
H A DChLoadContactSurfaceMesh.cpp66 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 …]
/dports/science/simbody/simbody-Simbody-3.7/Simbody/src/
H A DGeneralForceSubsystem.cpp116 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 …]
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/tests/
H A Dtest_force_ewald.cpp114 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 …]
H A Dtest_force.cpp92 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 …]
/dports/science/gromacs/gromacs-2021.4/api/nblib/listed_forces/tests/
H A Dcalculator.cpp81 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpao_ml_descriptor.F174 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpao_ml_descriptor.F174 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 …]
/dports/science/octopus/octopus-10.5/testsuite/finite_systems_3d/
H A D12-forces.test13 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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