root / ase / calculators / emt.py @ 8
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"""Effective medium theory potential."""
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from math import sqrt, exp, log, pi |
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import numpy as np |
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import sys |
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from ase.data import atomic_numbers, chemical_symbols |
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from ase.units import Bohr |
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parameters = {
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# E0 s0 V0 eta2 kappa lambda n0
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# eV bohr eV bohr^-1 bohr^-1 bohr^-1 bohr^-3
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'H': (-2.21, 0.71, 2.132, 1.652, 2.790, 1.892, 0.00547, 'dimer'), |
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'Al': (-3.28, 3.00, 1.493, 1.240, 2.000, 1.169, 0.00700, 'fcc'), |
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'Cu': (-3.51, 2.67, 2.476, 1.652, 2.740, 1.906, 0.00910, 'fcc'), |
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'Ag': (-2.96, 3.01, 2.132, 1.652, 2.790, 1.892, 0.00547, 'fcc'), |
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'Au': (-3.80, 3.00, 2.321, 1.674, 2.873, 2.182, 0.00703, 'fcc'), |
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'Ni': (-4.44, 2.60, 3.673, 1.669, 2.757, 1.948, 0.01030, 'fcc'), |
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'Pd': (-3.90, 2.87, 2.773, 1.818, 3.107, 2.155, 0.00688, 'fcc'), |
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'Pt': (-5.85, 2.90, 4.067, 1.812, 3.145, 2.192, 0.00802, 'fcc'), |
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'C': (-1.97, 1.18, 0.132, 3.652, 5.790, 2.892, 0.01322, 'dimer'), |
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'N': (-4.97, 1.18, 0.132, 2.652, 3.790, 2.892, 0.01222, 'dimer'), |
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'O': (-2.97, 1.25, 2.132, 3.652, 5.790, 4.892, 0.00850, 'dimer')} |
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beta = 1.809 #(16 * pi / 3)**(1.0 / 3) / 2**0.5 |
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# but preserve historical rounding.
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#eta1 = 0.5 / Bohr
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class EMT: |
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disabled = False # Set to True to disable (asap does this). |
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def __init__(self, fix_alloys=False): |
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self.energy = None |
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self.fix_alloys = fix_alloys
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if self.disabled: |
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print >>sys.stderr, """ |
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ase.EMT has been disabled by Asap. Most likely, you
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intended to use Asap's EMT calculator, but accidentally
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imported ase's EMT calculator after Asap's. This could
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happen if your script contains the lines
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from asap3 import *
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from ase.calculators.emt import EMT
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Swap the two lines to solve the problem.
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(or 'from ase import *' in older versions of ASE.) Swap
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the two lines to solve the problem.
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In the UNLIKELY event that you actually wanted to use
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ase.calculators.emt.EMT although asap3 is loaded into memory, please
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reactivate it with the command
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ase.calculators.emt.EMT.disabled = False
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"""
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raise RuntimeError('ase.EMT has been disabled. ' + |
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'See message printed above.')
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def get_spin_polarized(self): |
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return False |
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def initialize(self, atoms): |
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self.par = {}
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self.rc = 0.0 |
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self.numbers = atoms.get_atomic_numbers()
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maxseq = 0.0
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seen = {}
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for Z in self.numbers: |
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if Z not in seen: |
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seen[Z] = True
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ss = parameters[chemical_symbols[Z]][1] * Bohr
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if maxseq < ss:
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maxseq = ss |
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rc = self.rc = beta * maxseq * 0.5 * (sqrt(3) + sqrt(4)) |
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rr = rc * 2 * sqrt(4) / (sqrt(3) + sqrt(4)) |
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self.acut = np.log(9999.0) / (rr - rc) |
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for Z in self.numbers: |
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if Z not in self.par: |
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p = parameters[chemical_symbols[Z]] |
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s0 = p[1] * Bohr
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eta2 = p[3] / Bohr
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kappa = p[4] / Bohr
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x = eta2 * beta * s0 |
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gamma1 = 0.0
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gamma2 = 0.0
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if p[7] == 'fcc': |
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for i, n in enumerate([12, 6, 24, 12]): |
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r = s0 * beta * sqrt(i + 1)
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x = n / (12 * (1.0 + exp(self.acut * (r - rc)))) |
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gamma1 += x * exp(-eta2 * (r - beta * s0)) |
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gamma2 += x * exp(-kappa / beta * (r - beta * s0)) |
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elif p[7] == 'dimer': |
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r = s0 * beta |
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n = 1
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x = n / (12 * (1.0 + exp(self.acut * (r - rc)))) |
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gamma1 += x * exp(-eta2 * (r - beta * s0)) |
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gamma2 += x * exp(-kappa / beta * (r - beta * s0)) |
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else:
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raise RuntimeError |
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self.par[Z] = {'E0': p[0], |
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's0': s0,
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'V0': p[2], |
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'eta2': eta2,
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'kappa': kappa,
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'lambda': p[5] / Bohr, |
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'n0': p[6] / Bohr**3, |
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'rc': rc,
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'gamma1': gamma1,
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'gamma2': gamma2}
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#if rc + 0.5 > self.rc:
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# self.rc = rc + 0.5
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self.ksi = {}
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for s1, p1 in self.par.items(): |
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self.ksi[s1] = {}
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for s2, p2 in self.par.items(): |
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#self.ksi[s1][s2] = (p2['n0'] / p1['n0'] *
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# exp(eta1 * (p1['s0'] - p2['s0'])))
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self.ksi[s1][s2] = p2['n0'] / p1['n0'] |
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self.forces = np.empty((len(atoms), 3)) |
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self.sigma1 = np.empty(len(atoms)) |
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self.deds = np.empty(len(atoms)) |
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def update(self, atoms): |
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if (self.energy is None or |
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len(self.numbers) != len(atoms) or |
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(self.numbers != atoms.get_atomic_numbers()).any()):
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self.initialize(atoms)
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self.calculate(atoms)
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elif ((self.positions != atoms.get_positions()).any() or |
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(self.pbc != atoms.get_pbc()).any() or |
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(self.cell != atoms.get_cell()).any()):
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self.calculate(atoms)
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def calculation_required(self, atoms, quantities): |
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if len(quantities) == 0: |
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return False |
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return (self.energy is None or |
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len(self.numbers) != len(atoms) or |
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(self.numbers != atoms.get_atomic_numbers()).any() or |
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(self.positions != atoms.get_positions()).any() or |
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(self.pbc != atoms.get_pbc()).any() or |
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(self.cell != atoms.get_cell()).any())
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def get_potential_energy(self, atoms): |
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self.update(atoms)
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return self.energy |
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def get_numeric_forces(self, atoms): |
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self.update(atoms)
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p = atoms.positions |
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p0 = p.copy() |
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forces = np.empty_like(p) |
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eps = 0.0001
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for a in range(len(p)): |
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for c in range(3): |
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p[a, c] += eps |
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self.calculate(atoms)
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de = self.energy
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p[a, c] -= 2 * eps
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self.calculate(atoms)
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de -= self.energy
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p[a, c] += eps |
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forces[a, c] = -de / (2 * eps)
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p[:] = p0 |
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return forces
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def get_forces(self, atoms): |
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self.update(atoms)
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return self.forces.copy() |
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def get_stress(self, atoms): |
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raise NotImplementedError |
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def calculate(self, atoms): |
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self.positions = atoms.get_positions().copy()
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self.cell = atoms.get_cell().copy()
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self.pbc = atoms.get_pbc().copy()
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icell = np.linalg.inv(self.cell)
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scaled = np.dot(self.positions, icell)
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N = [] |
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for i in range(3): |
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if self.pbc[i]: |
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scaled[:, i] %= 1.0
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v = icell[:, i] |
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h = 1 / sqrt(np.dot(v, v))
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N.append(int(self.rc / h) + 1) |
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else:
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N.append(0)
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R = np.dot(scaled, self.cell)
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self.energy = 0.0 |
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self.sigma1[:] = 0.0 |
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self.forces[:] = 0.0 |
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N1, N2, N3 = N |
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natoms = len(atoms)
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for i1 in range(-N1, N1 + 1): |
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for i2 in range(-N2, N2 + 1): |
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for i3 in range(-N3, N3 + 1): |
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C = np.dot((i1, i2, i3), self.cell)
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Q = R + C |
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c = (i1 == 0 and i2 == 0 and i3 == 0) |
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for a1 in range(natoms): |
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Z1 = self.numbers[a1]
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p1 = self.par[Z1]
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ksi = self.ksi[Z1]
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for a2 in range(natoms): |
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if c and a2 == a1: |
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continue
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d = Q[a2] - R[a1] |
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r = sqrt(np.dot(d, d)) |
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if r < self.rc + 0.5: |
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Z2 = self.numbers[a2]
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if self.fix_alloys: |
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p2 = self.par[Z2]
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else:
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p2 = p1 # Old buggy behaviour
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self.interact1(a1, a2, d, r, p1, p2, ksi[Z2])
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for a in range(natoms): |
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Z = self.numbers[a]
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p = self.par[Z]
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try:
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ds = -log(self.sigma1[a] / 12) / (beta * p['eta2']) |
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except (OverflowError, ValueError): |
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self.deds[a] = 0.0 |
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self.energy -= p['E0'] |
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continue
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x = p['lambda'] * ds
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y = exp(-x) |
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z = 6 * p['V0'] * exp(-p['kappa'] * ds) |
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self.deds[a] = ((x * y * p['E0'] * p['lambda'] + p['kappa'] * z) / |
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(self.sigma1[a] * beta * p['eta2'])) |
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e = p['E0'] * ((1 + x) * y - 1) + z |
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self.energy += p['E0'] * ((1 + x) * y - 1) + z |
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for i1 in range(-N1, N1 + 1): |
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for i2 in range(-N2, N2 + 1): |
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for i3 in range(-N3, N3 + 1): |
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C = np.dot((i1, i2, i3), self.cell)
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Q = R + C |
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c = (i1 == 0 and i2 == 0 and i3 == 0) |
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for a1 in range(natoms): |
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Z1 = self.numbers[a1]
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p1 = self.par[Z1]
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ksi = self.ksi[Z1]
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for a2 in range(natoms): |
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if c and a2 == a1: |
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continue
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d = Q[a2] - R[a1] |
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r = sqrt(np.dot(d, d)) |
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if r < self.rc + 0.5: |
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Z2 = self.numbers[a2]
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if self.fix_alloys: |
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p2 = self.par[Z2]
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else:
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p2 = p1 # Old buggy behaviour
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self.interact2(a1, a2, d, r, p1, p2, ksi[Z2])
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def interact1(self, a1, a2, d, r, p1, p2, ksi): |
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x = exp(self.acut * (r - self.rc)) |
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theta = 1.0 / (1.0 + x) |
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y = (0.5 * p1['V0'] * exp(-p2['kappa'] * (r / beta - p2['s0'])) * |
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ksi / p1['gamma2'] * theta)
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self.energy -= y
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f = y * (p2['kappa'] / beta + self.acut * theta * x) * d / r |
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self.forces[a1] += f
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self.forces[a2] -= f
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self.sigma1[a1] += (exp(-p2['eta2'] * (r - beta * p2['s0'])) * |
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ksi * theta / p1['gamma1'])
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def interact2(self, a1, a2, d, r, p1, p2, ksi): |
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x = exp(self.acut * (r - self.rc)) |
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theta = 1.0 / (1.0 + x) |
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y = (exp(-p2['eta2'] * (r - beta * p2['s0'])) * |
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ksi / p1['gamma1'] * theta * self.deds[a1]) |
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f = y * (p2['eta2'] + self.acut * theta * x) * d / r |
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self.forces[a1] -= f
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self.forces[a2] += f
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