| /dports/science/plumed/plumed2-2.7.2/patches/qespresso-6.2.diff/PW/src/ |
| H A D | forces.f90 | 14 SUBROUTINE forces() subroutine
71 forcescc(:,:), & argument
72 forces_bp_efield(:,:), & argument
92 CALL start_clock( 'forces' ) argument
422 END SUBROUTINE forces argument
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | forces.f90 | 14 SUBROUTINE forces() subroutine
69 forcescc(:,:), & argument
70 forces_bp_efield(:,:),& argument
90 CALL start_clock( 'forces' ) argument
417 END SUBROUTINE forces argument
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| /dports/science/plumed/plumed2-2.7.2/patches/qespresso-5.0.2.diff/PW/src/ |
| H A D | forces.f90 | 10 SUBROUTINE forces() subroutine
60 forcescc(:,:), & argument
61 forces_bp_efield(:,:), & argument
76 CALL start_clock( 'forces' ) argument
368 END SUBROUTINE forces argument
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| /dports/science/gromacs/gromacs-2021.4/api/nblib/ |
| H A D | simulationstate.cpp | 59 const std::vector<Vec3>& forces, in SimulationState()
68 const std::vector<Vec3>& forces, in Impl()
129 std::vector<Vec3>& SimulationState::Impl::forces() in forces() function in nblib::SimulationState::Impl
159 std::vector<Vec3>& SimulationState::forces() in forces() function in nblib::SimulationState
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| /dports/science/phonopy/phonopy-2.11.0/doc/ |
| H A D | command-options.rst | 281 .. _vasp_force_sets_option:
283 VASP interface
308 ABINIT interface
323 Quantum ESPRESSO interface
338 WIEN2k interface
361 Elk interface
373 CRYSTAL interface
385 TURBOMOLE interface
397 Fleur interface
409 CP2K interface
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| /dports/science/simbody/simbody-Simbody-3.7/Simbody/include/simbody/internal/ |
| H A D | Force_MobilityConstantForce.h | 61 MobilityConstantForce(GeneralForceSubsystem& forces, in MobilityConstantForce()
113 MobilityConstantForce(GeneralForceSubsystem& forces, in MobilityConstantForce()
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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
109 vector<double> forces(1); in apply() local
112 vector<double> forces(1); in apply() local
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| /dports/science/v_sim/v_sim-3.8.0/src/extensions/ |
| H A D | forces.c | 140 VisuGlExtNodeVectors *forces; in visu_gl_ext_forces_new() local
156 static void onEntryUsed(VisuGlExtForces *forces, VisuConfigFileEntry *entry _U_, VisuConfigFile *ob… in onEntryUsed()
160 static void onEntryNorm(VisuGlExtForces *forces, VisuConfigFileEntry *entry _U_, VisuConfigFile *ob… in onEntryNorm()
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| /dports/science/siesta/siesta-4.1.5/Util/Scripting/old-python-interface/ |
| H A D | ase_relax.py | 34 forces = atoms.GetCartesianForces() variable
45 forces = atoms.GetCartesianForces() variable
|
| /dports/biology/protomol/protomol/framework/forces/ |
| H A D | SystemTimeForce.cpp | 14 Vector3DBlock* forces, in evaluate()
26 Vector3DBlock* forces, in parallelEvaluate()
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| H A D | SystemCompareForce.cpp | 16 Vector3DBlock* forces, in evaluate()
28 Vector3DBlock* forces, in parallelEvaluate()
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| H A D | ExtendedTimeForce.cpp | 15 Vector3DBlock* forces, in evaluate()
29 Vector3DBlock* forces, in parallelEvaluate()
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| H A D | ExtendedCompareForce.cpp | 15 Vector3DBlock* forces, in evaluate()
29 Vector3DBlock* forces, in parallelEvaluate()
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| H A D | ExternalGravitationSystemForce.cpp | 36 Vector3DBlock* forces, in evaluate()
44 Vector3DBlock* forces, in parallelEvaluate()
63 Vector3DBlock* forces, in doEvaluate()
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| H A D | FrictionExtendedForce.cpp | 36 Vector3DBlock* forces, in evaluate()
45 Vector3DBlock* forces, in parallelEvaluate()
65 Vector3DBlock* forces, in doEvaluate()
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| H A D | ExternalMagneticFieldExtendedForce.cpp | 37 Vector3DBlock* forces, in evaluate()
46 Vector3DBlock* forces, in parallelEvaluate()
66 Vector3DBlock* forces, in doEvaluate()
|
| H A D | NonbondedCutoffSystemForce.h | 55 Vector3DBlock* forces, in evaluate()
69 Vector3DBlock* forces, in parallelEvaluate()
|
| /dports/science/xtb/xtb-6.4.1/src/solv/ |
| H A D | cosmo.f90 | 702 subroutine forces(ddCosmo, keps, phi, sigma, s, fx) subroutine
703 type(TDomainDecomposition), intent(in) :: ddCosmo
704 real(wp), intent(in) :: keps
705 real(wp), intent(in) :: phi(:)
706 real(wp), intent(in) :: sigma(:, :)
707 real(wp), intent(in) :: s(:, :)
708 real(wp), intent(inout) :: fx(:, :)
710 integer :: iat, ig, ii, c1, c2, cr
711 real(wp) :: fep
713 real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :)
[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
|
| /dports/science/simbody/simbody-Simbody-3.7/Simbody/src/ |
| H A D | Force.cpp | 255 MobilityLinearSpring(GeneralForceSubsystem& forces, in MobilityLinearSpring()
373 MobilityLinearDamper(GeneralForceSubsystem& forces, in MobilityLinearDamper()
460 (GeneralForceSubsystem& forces, in MobilityConstantForce()
518 (GeneralForceSubsystem& forces, in MobilityLinearStop()
726 const GeneralForceSubsystem& forces = getForceSubsystem(); in setMobilityForce() local
735 const GeneralForceSubsystem& forces = getForceSubsystem(); in getMobilityForce() local
747 const GeneralForceSubsystem& forces = getForceSubsystem(); in calcForce() local
756 const GeneralForceSubsystem& forces = getForceSubsystem(); in realizeTopology() local
879 const GeneralForceSubsystem& forces = getForceSubsystem(); in getAllMobilityForces() local
887 const GeneralForceSubsystem& forces = getForceSubsystem(); in updAllMobilityForces() local
[all …]
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| /dports/misc/ezc3d/ezc3d-Release_1.4.6/test/ |
| H A D | test_modules.cpp | 37 const std::vector<ezc3d::Vector3d>& forces(pf.forcePlatform(0).forces()); in TEST() local
96 const std::vector<ezc3d::Vector3d>& forces(pf.forcePlatform(0).forces()); in TEST() local
185 const std::vector<ezc3d::Vector3d>& forces(pf.forcePlatform(0).forces()); in TEST() local
273 const std::vector<ezc3d::Vector3d>& forces(pf.forcePlatform(0).forces()); in TEST() local
|
| /dports/science/py-abipy/abipy-0.9.0/abipy/data/mpdata/ |
| H A D | mp_structures.json | 33 "forces": [ array
60 "forces": [ array
87 "forces": [ array
114 "forces": [ array
141 "forces": [ array
168 "forces": [ array
195 "forces": [ array
222 "forces": [ array
249 "forces": [ array
276 "forces": [ array
[all …]
|
| /dports/science/py-phonopy/phonopy-2.11.0/phonopy/interface/ |
| H A D | hiphive_interface.py | 55 forces, argument
103 forces, argument
|
| /dports/science/phonopy/phonopy-2.11.0/phonopy/interface/ |
| H A D | hiphive_interface.py | 55 forces, argument
103 forces, argument
|
| /dports/science/simbody/simbody-Simbody-3.7/Simbody/tests/ |
| H A D | TestMobilizedBody.cpp | 35 GeneralForceSubsystem forces(system); in testCalculationMethods() local
84 GeneralForceSubsystem forces(system); in testWeld() local
136 GeneralForceSubsystem forces(system); in testGimbal() local
207 GeneralForceSubsystem forces(system); in testBushing() local
|