def set_calculator(self, config, filename):
kwargs = {}
kwargs.update(self.input_parameters)
if self.write_gpw_file is not None:
self.gpwfilename = filename[:-4] + 'gpw'
if 'txt' not in kwargs:
kwargs['txt'] = filename[:-4] + 'txt'
if not config.pbc.any():
# Isolated atom or molecule:
config.center(vacuum=self.vacuum)
if (len(config) == 1 and
config.get_initial_magnetic_moments().any()):
kwargs['hund'] = True
# Use fixed number of gpts:
if 'gpts' not in kwargs:
h = kwargs.get('h', 0.2)
gpts = h2gpts(h, config.cell)
kwargs['h'] = None
kwargs['gpts'] = gpts
self.calc = GPAW(**kwargs)
config.set_calculator(self.calc)
def __init__(self, gpwfilename, fixedenergy=0., spin=0, ibl=True,
basis='sz', zero_fermi=False, pwfbasis=None, lcaoatoms=None,
projection_data=None):
calc = GPAW(gpwfilename, txt=None, basis=basis)
assert calc.wfs.gd.comm.size == 1
assert calc.wfs.kpt_comm.size == 1
assert calc.wfs.band_comm.size == 1
if zero_fermi:
try:
Ef = calc.get_fermi_level()
except NotImplementedError:
Ef = calc.get_homo_lumo().mean()
else:
Ef = 0.0
self.ibzk_kc = calc.get_ibz_k_points()
self.nk = len(self.ibzk_kc)
self.eps_kn = [calc.get_eigenvalues(kpt=q, spin=spin) - Ef
for q in range(self.nk)]
self.M_k = [sum(eps_n <= fixedenergy) for eps_n in self.eps_kn]
print 'Fixed states:', self.M_k
self.calc = calc
self.dtype = self.calc.wfs.dtype
self.spin = spin
self.ibl = ibl
self.pwf_q = []
self.norms_qn = []
self.S_qww = []
self.H_qww = []
if ibl:
if pwfbasis is not None:
pwfmask = basis_subset2(calc.atoms.get_chemical_symbols(),
basis, pwfbasis)
if lcaoatoms is not None:
lcaoindices = get_bfi2(calc.atoms.get_chemical_symbols(),
basis,
lcaoatoms)
else:
lcaoindices = None
self.bfs = get_bfs(calc)
if projection_data is None:
V_qnM, H_qMM, S_qMM, self.P_aqMi = get_lcao_projections_HSP(
calc, bfs=self.bfs, spin=spin, projectionsonly=False)
else:
V_qnM, H_qMM, S_qMM, self.P_aqMi = projection_data
H_qMM -= Ef * S_qMM
for q, M in enumerate(self.M_k):
if pwfbasis is None:
pwf = ProjectedWannierFunctionsIBL(V_qnM[q], S_qMM[q], M,
lcaoindices)
else:
pwf = PWFplusLCAO(V_qnM[q], S_qMM[q], M, pwfmask,
lcaoindices)
self.pwf_q.append(pwf)
self.norms_qn.append(pwf.norms_n)
self.S_qww.append(pwf.S_ww)
self.H_qww.append(pwf.rotate_matrix(self.eps_kn[q][:M],
H_qMM[q]))
else:
if projection_data is None:
V_qnM = get_lcao_projections_HSP(calc, spin=spin)
else:
V_qnM = projection_data
for q, M in enumerate(self.M_k):
pwf = ProjectedWannierFunctionsFBL(V_qnM[q], M, ortho=False)
self.pwf_q.append(pwf)
self.norms_qn.append(pwf.norms_n)
self.S_qww.append(pwf.S_ww)
self.H_qww.append(pwf.rotate_matrix(self.eps_kn[q]))
for S in self.S_qww:
print 'Condition number: %0.1e' % condition_number(S)
