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/dports/science/dftbplus/dftbplus-19.1/test/api/mm/testers/
H A Dtest_qdepextpotc.c38 const double *mmcoords, const double *mmcharges, double *extpot) in calc_external_potential() argument
49 mmcharge = mmcharges[iatmm]; in calc_external_potential()
61 const double *mmcoords, const double *mmcharges, in calc_external_potential_grad() argument
75 mmcharge = mmcharges[iatmm]; in calc_external_potential_grad()
93 double *mmcharges; member
119 cont->mmcharges, extpotatom); in get_external_potential()
142 cont->mmcharges, extpotgrad); in get_external_potential_grad()
175 cont->mmcharges = (double *) malloc(cont->mmatoms * sizeof(double)); in initialize_context()
176 memcpy(cont->mmcharges, MM_CHARGES, cont->mmatoms * sizeof(double)); in initialize_context()
200 free(cont->mmcharges); in finalize_context()
/dports/science/py-ase/ase-3.22.0/ase/calculators/
H A Dorca.py128 def embed(self, mmcharges=None, **parameters): argument
131 self.pcpot = PointChargePotential(mmcharges, label=self.label)
136 def __init__(self, mmcharges, label=None, positions=None, directory=None): argument
144 self.mmcharges = mmcharges
150 def set_charges(self, mmcharges): argument
151 self.q_p = mmcharges
157 pc_file.write('{0:d}\n'.format(len(self.mmcharges)))
158 for [pos, pc] in zip(self.positions, self.mmcharges):
H A Dcrystal.py354 def embed(self, mmcharges=None, directory='./'): argument
362 def __init__(self, mmcharges, directory='./'): argument
365 self.mmcharges = mmcharges
375 def set_charges(self, mmcharges): argument
376 self.mmcharges = mmcharges
383 if self.mmcharges is None:
387 charge_file.write(str(len(self.mmcharges))+' \n')
421 lines1 = lines[(chargeend - len(self.mmcharges)):chargeend]
447 assert(len(f_lines) == len(self.mmcharges)), \
450 pc_forces = np.zeros((len(self.mmcharges), 3))
[all …]
H A Ddftb.py248 str(len(self.pcpot.mmcharges)) + ' \n')
481 def embed(self, mmcharges=None, directory='./'): argument
484 self.pcpot = PointChargePotential(mmcharges, self.directory)
489 def __init__(self, mmcharges, directory='./'): argument
492 self.mmcharges = mmcharges
500 def set_charges(self, mmcharges): argument
501 self.mmcharges = mmcharges
508 if self.mmcharges is None:
512 for [pos, charge] in zip(self.mmpositions, self.mmcharges):
538 lines1 = lines[chargestart:(chargestart + len(self.mmcharges))]
H A Dtip3p.py139 def __init__(self, mmcharges): argument
144 self.mmcharges = mmcharges
155 for C, R, F in zip(self.mmcharges, self.mmpositions, self.mmforces):
H A Dacn.py207 def __init__(self, mmcharges): argument
212 self.mmcharges = mmcharges
223 for C, R, F in zip(self.mmcharges, self.mmpositions, self.mmforces):
H A Dturbomole.py2069 if self.pcpot.mmcharges is None or self.pcpot.mmpositions is None:
2091 self.pcpot.mmpositions, self.pcpot.mmcharges):
2118 def __init__(self, mmcharges, mmpositions=None): argument
2119 self.mmcharges = mmcharges
2129 def set_charges(self, mmcharges): argument
2131 self.mmcharges = mmcharges