| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/utilities/ |
| H A D | test_ewald.py | 22 e = ewald.get_electrostatic_potential(r, basis, charges,
40 e = ewald.get_electrostatic_potential(r, basis, charges,
55 e = ewald.get_electrostatic_potential(r, basis, charges,
69 e = ewald.get_electrostatic_potential(r, basis, charges,
86 e = ewald.get_electrostatic_potential(r, basis, charges,
100 e = ewald.get_electrostatic_potential(r, basis, charges,
114 e = ewald.get_electrostatic_potential(r, basis, charges,
136 e = ewald.get_electrostatic_potential(r, basis, charges,
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/poisson/ |
| H A D | test_metallic_poisson.py | 24 phi0 = slab.calc.get_electrostatic_potential()
38 phi02 = calc.get_electrostatic_potential()
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/utilities/ |
| H A D | ewald.py | 88 def get_electrostatic_potential(self, r, r_B, q_B, excludefroml0=None): member in Ewald
144 return Ewald(cell).get_electrostatic_potential(np.zeros(3), np.zeros(3),
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| H A D | ps2ae.py | 181 def get_electrostatic_potential(self, member in PS2AE
195 v_r = self.calc.get_electrostatic_potential() / Ha
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/pw/ |
| H A D | test_electrostatic_potential.py | 8 v = calc.get_electrostatic_potential()
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/defects/ |
| H A D | __init__.py | 272 V_neutral = -np.mean(self.pristine.get_electrostatic_potential(),
274 V_charged = -np.mean(self.charged.get_electrostatic_potential(),
343 V_neutral = -np.mean(self.pristine.get_electrostatic_potential(),
345 V_charged = -np.mean(self.charged.get_electrostatic_potential(),
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/solvation/ |
| H A D | test_sjm.py | 58 elpot = calc.get_electrostatic_potential().mean(0).mean(0)
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/generic/ |
| H A D | test_hydrogen.py | 60 v = hydrogen.calc.get_electrostatic_potential()
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| /dports/science/py-ase/ase-3.22.0/ase/visualize/ |
| H A D | mlab.py | 98 data = calc.get_electrostatic_potential()
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/response/ |
| H A D | gw_bands.py | 115 vHt_g = self.calc.get_electrostatic_potential()
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/ |
| H A D | hamiltonian.py | 685 def get_electrostatic_potential(self, dens): member in RealSpaceHamiltonian
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| H A D | calculator.py | 1512 def get_electrostatic_potential(self): member in GPAW
1525 return ham.get_electrostatic_potential(dens) * Ha
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/wavefunctions/ |
| H A D | pw.py | 2048 def get_electrostatic_potential(self, dens: Density) -> Array3D: member in ReciprocalSpaceHamiltonian
|