#!/usr/bin/env python

# -*- coding: utf-8 -*-

#

# Copyright notice

# ----------------

#

# Copyright (C) 2013-2014 Daniel Jung

# Contact: djungbremen@gmail.com

#

# This program is free software; you can redistribute it and/or modify it

# under the terms of the GNU General Public License as published by the Free

# Software Foundation; either version 2 of the License, or (at your option)

# any later version.

#

# This program is distributed in the hope that it will be useful, but WITHOUT

# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or

# FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for

# more details.

#

# You should have received a copy of the GNU General Public License along

# with this program; if not, write to the Free Software Foundation, Inc.,

# 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA.

#

"""Define tight binding systems using instances of :class:`tb.sc.SuperCell`."""

__created__ = '2013-07-12'

__modified__ = '2014-01-27'

import bundle

import dummy

import misc

import sc

try:

from frog import Frog, eval_if_str

except ImportError:

Frog = dummy.Decorator

# common frog configuration for all frogs defined in this module

shortopts = dict(scale='c', shape='s', mom='m', mix='x', iconcin='i',

iconcout='o', coup='j', rad='r', range='a', sconc='x',

iconc='t', space='d', shell='l')

longopts = dict(sconc='spheres', iconc='total', iconcin='inside',

iconcout='outside', space='dist', rad='radius')

preproc = dict(shape=eval_if_str)

opttypes = dict(mix=str)

optdoc = dict(scale='scale of the continuous probability ' +

shell='number of shells to consider for the couplings')

outmap = {0: '%0/scell', 1: '%0/param'}

@Frog(outmap=outmap, preproc=preproc, optdoc=optdoc, shortopts=shortopts)

def anderson(hop=-1., dist='uniform', loc=0., scale=1., shape=(10,),

return scell, pset

@Frog(outmap=outmap, preproc=preproc, optdoc=optdoc, shortopts=shortopts)

def andisp(hop=-1., dist='uniform', loc=0., scale=1., shape=(10,), bcond='p',

return scell, pset

@Frog(outmap=outmap, preproc=preproc, optdoc=optdoc, shortopts=shortopts)

def andis(hop=-1., dist='uniform', loc=0., scale=1., shape=(10,), bcond='p',

return scell, pset

@Frog(outmap=outmap, preproc=preproc, optdoc=optdoc, shortopts=shortopts)

def andheisp(hop=-1., dist='uniform', loc=0., scale=1., shape=(10,),

return scell, pset

@Frog(outmap=outmap, preproc=preproc, optdoc=optdoc, shortopts=shortopts)

def andheis(hop=-1., dist='uniform', loc=0., scale=1., shape=(10,),

return scell, pset

@Frog(outmap=outmap, preproc=preproc, optdoc=optdoc, shortopts=shortopts)

def heis(mix=.1, range=1., coup=1., mom=1., shell=1, bcond='p', shape=(10,)):

return scell, pset

@Frog(outmap=outmap, preproc=preproc, optdoc=optdoc, shortopts=shortopts,

longopts=longopts)

def spheres(mix=.1, range=1., coup=1., mom=1., shell=1, bcond='p',

return scell, pset

##class _VJ(TBModelHDP):

##"""Define V-J model. Use 1-band tight binding model, simple cubic, constant

##isotropic next-neighbour interaction."""

### 2011-12-28

##version = '2011-12-28'

##usage = '%prog [options] filename'

##def __init__(self):

##TBModelHDP.__init__(self)

### Set options

##self.op.add_option('-x', '--mixing-ratio', dest='mix', default='',

##help='set mixing ratio of magnetic impurities.')

##self.op.add_option('-V', dest='V', default=1., type=float,

##help='set position of the bound state with respect '+\

##'to the valence band edge')

# better use normal site-potential option instead of V? Allow first site to

# be different from zero?

#self.op.add_option('-J', '--coup', dest='coup', default=1.,

##type=float, help='set coupling strength')

#self.op.add_option('-S', '--impurity-spin', dest='impspin', default='5/2',

##type=str, help='set impurity spin (e.g. Mn: 5/2)')

#self.op.add_option('-a', '--lattice-parameter', dest='latpam', type=float,

#default=3.55,

#help='set lattice parameter (e.g. GaAs: 3.55 Angstrom)')

##### GaAs (zinc-blende) has a0 = 5.65 Angstrom, hence in simple cubic it

##### becomes a = a0/4**(1/3) = 3.55 Angstrom

##### lattice parameter could be shifted to TBModelHDP

##def __call__(self, *args, **kwargs):

##TBModelHDP.__call__(self, *args, **kwargs)

### check options

##if len(self.opts.hop) != 1:

##self.op.error('exactly one hopping parameter must be given')

##if len(self.opts.pot) > 0:

##self.op.error('no potential may be directly specified in this model')

##if self.opts.mix < 0. or self.opts.mix > 1.:

##self.op.error('bad mixing ratio: %f. ' % self.opts.mix +\

##'Must lie between 0.0 and 1.0.')

### define supercell

##dim = len(self.opts.shape)

##scell = sc.SuperCell(dim=dim)

### find probability distribution

##pot = (0., self.opts.V) ### include JS*s somehow

##### assume S = Sz (ferromagnetic groundstate)

##mix = (1.-self.opts.mix, self.opts.mix)

### define lattice

##lat = scell.add_scnn(pot=sc.multi(*zip(pot, mix)), hop=self.opts.hop[0],

##bcond=self.opts.bcond, shape=self.opts.shape,

##bvect=scipy.diag([self.opts.latpam,]*dim))

### create output parameter set

##self.pout[self.scdset] = scell

##self.pout.mix = mix

##self.pout.shape = self.opts.shape

##self.pout.dist = multi

##self.pout.dim = dim

##self.pout.V = self.opts.V

##self.pout.coup = self.opts.coup

##self.pout.impspin = self.opts.impspin

### store or return supercell definition

##if self.shellmode:

###self.save('/%s' % self.pgroup)

##self.save('param')

##else:

##return scell

##### create magic dataset name param to store or return the parameter

##### set (and to load the parameter sets from files or function arguments,

##### of course). OK, pout will be stored anyway, but also return it in

##### function mode!

##### return self.save('param')