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/dports/science/gromacs/gromacs-2021.4/tests/physicalvalidation/physical_validation/data/
H A Dobservable_data.py77 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_env_types.F316 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
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H A Dqmmmx_types.F40 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, &
H A Dqmmm_types.F48 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_env_types.F316 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 …]
H A Dqmmmx_types.F40 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, &
H A Dqmmm_types.F48 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
/dports/science/madness/madness-ebb3fd7/src/examples/
H A Dhehf.cc154 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()
H A Dh2.cc121 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()
H A Dhatom_1d.cc126 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()
H A Dhedft.cc283 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()
H A Dh2dft.cc194 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()
H A Dhe.cc161 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()
H A D3dharmonic.cc146 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()
H A Dh2dynamic.cc129 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()
H A Dnonlinschro.cc189 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()
H A Dnewsolver_lda.cc353 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()
/dports/science/code_saturne/code_saturne-7.1.0/src/lagr/
H A Dcs_lagr_resuspension.c310 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()
/dports/math/py-sympy/sympy-1.9/doc/src/modules/physics/mechanics/api/
H A Dpart_bod.rst44 kinetic_energy chapter
47 .. autofunction:: sympy.physics.mechanics.functions.kinetic_energy
/dports/graphics/py-traitsui/traitsui-7.1.1/examples/demo/Advanced/
H A DInvalid_state_handling.py80 kinetic_energy = Property(Float) variable in System
118 return (self.kinetic_energy > 50000.0)
/dports/graphics/py-traitsui/traitsui-7.1.1/traitsui/examples/demo/Advanced/
H A DInvalid_state_handling.py80 kinetic_energy = Property(Float) variable in System
118 return (self.kinetic_energy > 50000.0)
/dports/math/py-sympy/sympy-1.9/sympy/physics/mechanics/
H A Dbody.py165 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)
/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/
H A DATC_CouplingMomentum.cpp369 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()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/
H A DATC_CouplingMomentum.cpp369 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()
/dports/science/gromacs/gromacs-2021.4/tests/physicalvalidation/physical_validation/
H A Dkinetic_energy.py36 from .util import kinetic_energy as util_kin
98 return util_kin.check_mb_ensemble(kin=data.observables.kinetic_energy,

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