/dports/science/gromacs/gromacs-2021.4/tests/physicalvalidation/physical_validation/data/ |
H A D | observable_data.py | 77 self.kinetic_energy = kinetic_energy 122 def kinetic_energy(self): member in ObservableData 126 @kinetic_energy.setter 127 def kinetic_energy(self, kinetic_energy): argument 129 if kinetic_energy is None: 132 kinetic_energy = np.array(kinetic_energy) 133 if kinetic_energy.ndim != 1: 137 self.__nframes = kinetic_energy.size 138 elif self.nframes != kinetic_energy.size: 142 self.__kinetic_energy = kinetic_energy [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | force_env_types.F | 316 kinetic_energy, harmonic_shell, & local 357 CPASSERT(.NOT. PRESENT(kinetic_energy)) 365 IF (PRESENT(kinetic_energy)) kinetic_energy = thermo%kin 379 IF (PRESENT(kinetic_energy)) kinetic_energy = eip_kinetic_energy 380 CPASSERT(.NOT. PRESENT(kinetic_energy)) 388 CPASSERT(.NOT. PRESENT(kinetic_energy)) 393 kinetic_energy=kinetic_energy) 398 kinetic_energy=kinetic_energy) 406 IF (PRESENT(kinetic_energy)) kinetic_energy = mixed_energy%kin 442 IF (PRESENT(kinetic_energy)) THEN [all …]
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H A D | qmmmx_types.F | 40 SUBROUTINE qmmmx_env_get(qmmmx_env, subsys, potential_energy, kinetic_energy) argument 43 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: potential_energy, kinetic_energy local 53 kinetic_energy=kinetic_energy, &
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H A D | qmmm_types.F | 48 SUBROUTINE qmmm_env_get(qmmm_env, subsys, potential_energy, kinetic_energy) argument 51 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: potential_energy, kinetic_energy local 63 IF (PRESENT(kinetic_energy)) THEN 65 kinetic_energy = thermo%kin
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | force_env_types.F | 316 kinetic_energy, harmonic_shell, & local 357 CPASSERT(.NOT. PRESENT(kinetic_energy)) 365 IF (PRESENT(kinetic_energy)) kinetic_energy = thermo%kin 379 IF (PRESENT(kinetic_energy)) kinetic_energy = eip_kinetic_energy 380 CPASSERT(.NOT. PRESENT(kinetic_energy)) 388 CPASSERT(.NOT. PRESENT(kinetic_energy)) 393 kinetic_energy=kinetic_energy) 398 kinetic_energy=kinetic_energy) 406 IF (PRESENT(kinetic_energy)) kinetic_energy = mixed_energy%kin 442 IF (PRESENT(kinetic_energy)) THEN [all …]
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H A D | qmmmx_types.F | 40 SUBROUTINE qmmmx_env_get(qmmmx_env, subsys, potential_energy, kinetic_energy) argument 43 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: potential_energy, kinetic_energy local 53 kinetic_energy=kinetic_energy, &
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H A D | qmmm_types.F | 48 SUBROUTINE qmmm_env_get(qmmm_env, subsys, potential_energy, kinetic_energy) argument 51 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: potential_energy, kinetic_energy local 63 IF (PRESENT(kinetic_energy)) THEN 65 kinetic_energy = thermo%kin
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/dports/science/madness/madness-ebb3fd7/src/examples/ |
H A D | hehf.cc | 154 double kinetic_energy = 0.0; in main() local 158 kinetic_energy += inner(dpsi,dpsi); in main() 164 double total_energy = kinetic_energy + nuclear_attraction_energy + two_electron_energy; in main() 176 print(" Kinetic energy ", kinetic_energy); in main() 180 …" Virial ", (nuclear_attraction_energy + two_electron_energy) / kinetic_energy); in main()
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H A D | h2.cc | 121 double kinetic_energy = 0.0; in main() local 125 kinetic_energy += inner(dpsi,dpsi); in main() 132 double total_energy = kinetic_energy + two_electron_energy + in main() 134 …al = (nuclear_attraction_energy + two_electron_energy + nuclear_repulsion_energy) / kinetic_energy; in main() 137 print(" Kinetic energy ", kinetic_energy); in main()
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H A D | hatom_1d.cc | 126 const double kinetic_energy = 0.5*inner(dpsi,dpsi); in main() local 131 double total_energy = kinetic_energy + potential_energy; in main() 132 double virial = potential_energy / kinetic_energy; in main() 135 print(" Kinetic energy ", kinetic_energy); in main()
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H A D | hedft.cc | 283 double kinetic_energy = 0.0; in main() local 287 kinetic_energy += inner(dpsi,dpsi); in main() 316 double total_energy = kinetic_energy + two_electron_energy + in main() 318 double virial = (nuclear_attraction_energy + two_electron_energy ) / kinetic_energy; in main() 322 print(" Kinetic energy ", kinetic_energy); in main()
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H A D | h2dft.cc | 194 double kinetic_energy = 0.0; in main() local 198 kinetic_energy += inner(dpsi,dpsi); in main() 214 double total_energy = kinetic_energy + two_electron_energy + in main() 216 double virial = (nuclear_attraction_energy + two_electron_energy ) / kinetic_energy; in main() 220 print(" Kinetic energy ", kinetic_energy); in main()
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H A D | he.cc | 161 double kinetic_energy = 0.0, potential_energy = 0.0, overlap; in energy() local 166 kinetic_energy += dd; in energy() 168 kinetic_energy *= 6.0; // Spherical symmetry in energy() 176 double total = (kinetic_energy + potential_energy)/overlap; in energy() 191 printf(" KE %12.6f\n", kinetic_energy/overlap); in energy()
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H A D | 3dharmonic.cc | 146 double kinetic_energy = 0.0; in energy() local 150 kinetic_energy += 0.5*inner(dphi,dphi); // (1/2) <dphi/dx | dphi/dx> in energy() 152 double energy = kinetic_energy + potential_energy; in energy()
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H A D | h2dynamic.cc | 129 double kinetic_energy = 0.0; in main() local 133 kinetic_energy += inner(dpsi,dpsi); in main() 140 double total_energy = kinetic_energy + two_electron_energy + in main() 142 …al = (nuclear_attraction_energy + two_electron_energy + nuclear_repulsion_energy) / kinetic_energy; in main() 146 print(" Kinetic energy ", kinetic_energy); in main()
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H A D | nonlinschro.cc | 189 double kinetic_energy = inner(dpsi,dpsi); in iterate() local 191 double energy = potential_energy + kinetic_energy; in iterate() 206 …print("KE =", kinetic_energy," PE =",potential_energy," E =",energy, " err(psi) =", rnorm, " s… in iterate()
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H A D | newsolver_lda.cc | 353 double kinetic_energy = 0.0; in main() local 357 kinetic_energy += inner(dpsi,dpsi); in main() 369 double total_energy = kinetic_energy + two_electron_energy + in main() 372 double virial = (nuclear_attraction_energy + two_electron_energy ) / kinetic_energy; in main() 377 print(" Kinetic energy ", kinetic_energy); in main()
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/dports/science/code_saturne/code_saturne-7.1.0/src/lagr/ |
H A D | cs_lagr_resuspension.c | 310 cs_real_t kinetic_energy = 0.5 * p_mass in cs_lagr_resuspension() local 313 if (kinetic_energy > adhesion_energ) { in cs_lagr_resuspension() 329 cs_real_t norm_reent = sqrt((kinetic_energy-adhesion_energ)*2.0/p_mass); in cs_lagr_resuspension() 375 cs_real_t kinetic_energy = 0.5 * p_mass in cs_lagr_resuspension() local 378 if (kinetic_energy > adhesion_energ) { in cs_lagr_resuspension() 395 cs_real_t norm_reent = sqrt((kinetic_energy-adhesion_energ)*2.0/p_mass); in cs_lagr_resuspension() 475 cs_real_t kinetic_energy = kinetic_energy_prev in cs_lagr_resuspension() local 505 if (kinetic_energy > adhesion_energ) { in cs_lagr_resuspension() 520 cs_real_t norm_reent = sqrt((kinetic_energy-adhesion_energ)*2.0/p_mass); in cs_lagr_resuspension()
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/dports/math/py-sympy/sympy-1.9/doc/src/modules/physics/mechanics/api/ |
H A D | part_bod.rst | 44 kinetic_energy chapter 47 .. autofunction:: sympy.physics.mechanics.functions.kinetic_energy
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/dports/graphics/py-traitsui/traitsui-7.1.1/examples/demo/Advanced/ |
H A D | Invalid_state_handling.py | 80 kinetic_energy = Property(Float) variable in System 118 return (self.kinetic_energy > 50000.0)
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/dports/graphics/py-traitsui/traitsui-7.1.1/traitsui/examples/demo/Advanced/ |
H A D | Invalid_state_handling.py | 80 kinetic_energy = Property(Float) variable in System 118 return (self.kinetic_energy > 50000.0)
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/dports/math/py-sympy/sympy-1.9/sympy/physics/mechanics/ |
H A D | body.py | 165 def kinetic_energy(self, frame): member in Body 208 (self.central_inertia, self.masscenter)).kinetic_energy(frame) 209 return Particle(self.name, self.masscenter, self.mass).kinetic_energy(frame)
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/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/ |
H A D | ATC_CouplingMomentum.cpp | 369 double ATC_CouplingMomentum::kinetic_energy(const IntegrationDomainType domain) // const in kinetic_energy() function in ATC::ATC_CouplingMomentum 431 return kinetic_energy(); in compute_vector() 437 return kinetic_energy()+potential_energy(); in compute_vector() 440 return kinetic_energy(FE_DOMAIN); in compute_vector()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/ |
H A D | ATC_CouplingMomentum.cpp | 369 double ATC_CouplingMomentum::kinetic_energy(const IntegrationDomainType domain) // const in kinetic_energy() function in ATC::ATC_CouplingMomentum 431 return kinetic_energy(); in compute_vector() 437 return kinetic_energy()+potential_energy(); in compute_vector() 440 return kinetic_energy(FE_DOMAIN); in compute_vector()
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/dports/science/gromacs/gromacs-2021.4/tests/physicalvalidation/physical_validation/ |
H A D | kinetic_energy.py | 36 from .util import kinetic_energy as util_kin 98 return util_kin.check_mb_ensemble(kin=data.observables.kinetic_energy,
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