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Searched refs:e_coulomb (Results 1 – 13 of 13) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dewalds.F76 … local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb, & argument
88 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges, e_coulomb local
116 atenergy = PRESENT(e_coulomb)
117 IF (atenergy) atenergy = ASSOCIATED(e_coulomb)
118 IF (atenergy) e_coulomb = 0._dp
224 … e_coulomb(node) = e_coulomb(node) + gauss*charge(node)*REAL(summe(gpt)*snode, KIND=dp)
273 IF (atenergy) e_coulomb = e_coulomb*pref
H A Dfist_force.F133 REAL(KIND=dp), DIMENSION(:), POINTER :: e_coulomb local
178 e_coulomb, pv_coulomb)
398 ALLOCATE (e_coulomb(fg_coulomb_size))
405 charges=fist_nonbond_env%charges, e_coulomb=e_coulomb, &
661 atprop_env%atener(ii) = atprop_env%atener(ii) + e_coulomb(node)
669 DEALLOCATE (e_coulomb)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dewalds.F76 … local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb, & argument
88 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges, e_coulomb local
116 atenergy = PRESENT(e_coulomb)
117 IF (atenergy) atenergy = ASSOCIATED(e_coulomb)
118 IF (atenergy) e_coulomb = 0._dp
224 … e_coulomb(node) = e_coulomb(node) + gauss*charge(node)*REAL(summe(gpt)*snode, KIND=dp)
273 IF (atenergy) e_coulomb = e_coulomb*pref
H A Dfist_force.F133 REAL(KIND=dp), DIMENSION(:), POINTER :: e_coulomb local
178 e_coulomb, pv_coulomb)
398 ALLOCATE (e_coulomb(fg_coulomb_size))
405 charges=fist_nonbond_env%charges, e_coulomb=e_coulomb, &
661 atprop_env%atener(ii) = atprop_env%atener(ii) + e_coulomb(node)
669 DEALLOCATE (e_coulomb)
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcaotddft/
H A Denergywriter.py75 e_coulomb = paw.hamiltonian.e_coulomb
80 return np.array((e_kinetic0, e_coulomb, e_zero,
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/
H A Dhamiltonian.py83 self.e_coulomb = None
137 ('Potential: ', self.e_coulomb),
245 (self.e_kinetic0, self.e_coulomb, self.e_zero,
255 e_coulomb = 0.0
278 e_coulomb += setup.M + np.dot(D_p, (setup.M_p +
328 return np.array([e_kinetic, e_coulomb, e_zero, e_external, e_xc])
336 self.e_total_free = (self.e_kinetic + self.e_coulomb +
621 e_coulomb = 0.5 * self.finegd.integrate(self.vHt_g, dens.rhot_g,
628 energies = np.array([e_coulomb, e_zero, e_external, e_xc])
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/tddft/
H A Dtest_ehrenfest_nacl.py32 print('E = ', [i + 1, r, evv.Etot, evv.Ekin, evv.e_coulomb])
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/atom/
H A Dall_electron.py331 e_coulomb = 2 * pi * np.dot(n * r * (vHr - Z), dr)
349 t('Potential: %+13.6f' % e_coulomb)
351 t('Total: %+13.6f' % (Ekin + Exc + e_coulomb))
352 self.ETotal = Ekin + Exc + e_coulomb
388 self.e_coulomb = e_coulomb
H A Dgenerator.py750 setup.e_electrostatic = self.e_coulomb
751 setup.e_total = self.e_coulomb + self.Exc + self.Ekin
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/tddft/
H A Dehrenfest.py180 self.e_coulomb = self.calc.get_td_energy()
181 self.Etot = self.Ekin + self.e_coulomb
H A D__init__.py506 self.e_coulomb = H.e_coulomb
510 self.Etot = self.Ekin + self.e_coulomb + self.Ebar + self.Exc
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/solvation/
H A Dhamiltonian.py131 (self.e_kinetic0, self.e_coulomb, self.e_zero,
194 self.e_kinetic + self.e_coulomb + self.e_external + self.e_zero +
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/cdft/
H A Dcdft.py1153 return (calc.hamiltonian.e_kinetic + calc.hamiltonian.e_coulomb +