Searched refs:pcpot (Results 1 – 10 of 10) sorted by relevance
| /dports/science/py-ase/ase-3.22.0/ase/calculators/ |
| H A D | tip3p.py | 19 pcpot = None variable in TIP3P
102 if self.pcpot:
103 e, f = self.pcpot.calculate(np.tile(charges, nh2o),
113 self.pcpot = PointChargePotential(charges)
114 return self.pcpot
118 if self.pcpot and self.pcpot.mmpositions is not None:
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| H A D | crystal.py | 70 self.pcpot = None
96 if self.pcpot:
98 self.pcpot.write_mmcharges('POINTCHG.INP')
264 if self.pcpot:
266 self.pcpot.read_pc_corrections()
268 self.pcpot.crys_pcc = True
270 self.pcpot.manual_pc_correct()
271 e_coul, f_coul = self.pcpot.coulomb_corrections
357 self.pcpot = PointChargePotential(mmcharges, self.directory)
358 return self.pcpot
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| H A D | orca.py | 51 self.pcpot = None
63 if self.pcpot: # also write point charge file and add things to input
64 p['pcpot'] = self.pcpot
131 self.pcpot = PointChargePotential(mmcharges, label=self.label)
132 return self.pcpot
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| H A D | acn.py | 71 self.pcpot = None
147 if self.pcpot:
148 e, f = self.pcpot.calculate(np.tile(charges, nm),
179 self.pcpot = PointChargePotential(charges)
180 return self.pcpot
184 if self.pcpot and self.pcpot.mmpositions is not None:
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| H A D | dftb.py | 105 self.pcpot = None
242 if self.pcpot is not None and ('DFTB' in str(value)):
248 str(len(self.pcpot.mmcharges)) + ' \n')
271 if self.pcpot and self.pcpot.mmpositions is not None:
290 if self.pcpot:
291 self.pcpot.write_mmcharges('dftb_external_charges.dat')
484 self.pcpot = PointChargePotential(mmcharges, self.directory)
485 return self.pcpot
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| H A D | turbomole.py | 586 pcpot = None variable in Turbomole
750 if self.pcpot:
2065 def set_point_charges(self, pcpot=None): argument
2067 if pcpot is not None and pcpot != self.pcpot:
2068 self.pcpot = pcpot
2069 if self.pcpot.mmcharges is None or self.pcpot.mmpositions is None:
2087 if self.pcpot.updated:
2091 self.pcpot.mmpositions, self.pcpot.mmcharges):
2095 self.pcpot.updated = False
2112 self.pcpot = PointChargePotential(charges, positions)
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| H A D | tip4p.py | 104 if self.pcpot:
105 e, f = self.pcpot.calculate(xcharges, xpos)
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| H A D | qmmm.py | 238 self.pcpot = qmatoms.calc.embed(charges, **self.parameters)
310 self.pcpot.set_positions(positions, com_pv=com_pv)
312 self.pcpot.set_positions(positions)
316 f = self.pcpot.get_forces(self.qmatoms.calc)
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| /dports/science/py-ase/ase-3.22.0/ase/io/ |
| H A D | orca.py | 42 pcpot = params['pcpot']
46 pcpot.write_mmcharges(label)
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/utilities/ |
| H A D | watermodel.py | 53 if self.pcpot:
54 e, f = self.pcpot.calculate(np.tile(charges, nh2o),
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