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Commit 52f36c5d authored by Johanna Zijderveld's avatar Johanna Zijderveld
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delete another unused example file

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examples/testInterface.ipynb deleted 100644 → 0
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%% Cell type:code id: tags:
``` python
from codes.tb.transforms import tb2kfunc
from codes.model import Model
import numpy as np
from codes.solvers import solver
```
%% Cell type:code id: tags:
``` python
# 1D
filling = 2
hopp = np.kron(np.array([[0, 1], [0, 0]]), np.eye(2))
h_0 = {(0, ): hopp + hopp.T.conj(), (1,): hopp, (-1,): hopp.T.conj()}
h_int = {
(0,): 4 * np.kron(np.eye(2), np.ones((2, 2))),
}
guess = np.random.rand(4, 4) * np.exp(1j * 2 * np.pi * np.random.rand(4, 4))
guess += guess.T.conj()
guess /= 2
mf_model = {(0,) : guess}
tb = Model(h_0, h_int, filling)
mf_sol = solver(tb, mf_model, nK=100)
```
%% Cell type:code id: tags:
``` python
# 2D
hopp = np.kron(np.array([[0, 1], [0, 0]]), np.eye(2))
h_0 = {(0, 0): hopp + hopp.T.conj(), (1, 0): hopp, (-1, 0 ): hopp.T.conj(), (0, 1): hopp, (0, -1): hopp.T.conj()}
h_int = {
(0, 0): 2 * np.kron(np.eye(2), np.ones((2, 2))),
}
mf_model = {(0, 0) : guess}
tb = Model(h_0, h_int, filling)
mf_sol = solver(tb, mf_model, nK=20) # does not run as fast, something is wrong in 2D
```
%% Output
---------------------------------------------------------------------------
KeyboardInterrupt Traceback (most recent call last)
Cell In[16], line 10
8 mf_model = {(0, 0) : guess}
9 tb = Model(h_0, h_int, filling)
---> 10 mf_sol = solver(tb, mf_model, nK=20) # does not converge as fast, something is wrong in 2D
File ~/Projects/kwant-scf/examples/codes/solvers.py:59, in solver(Model, mf_guess, nK, optimizer, optimizer_kwargs)
56 mf_params = mf2rParams(mf_guess)
57 f = partial(cost, Model=Model, nK=nK)
58 result = rParams2mf(
---> 59 optimizer(f, mf_params, **optimizer_kwargs), list(Model.h_int), shape
60 )
61 Model.calculateEF(nK=nK)
62 local_key = tuple(np.zeros((Model._ndim,), dtype=int))
File <string>:6, in anderson(F, xin, iter, alpha, w0, M, verbose, maxiter, f_tol, f_rtol, x_tol, x_rtol, tol_norm, line_search, callback, **kw)
File ~/mambaforge/lib/python3.11/site-packages/scipy/optimize/_nonlin.py:214, in nonlin_solve(F, x0, jacobian, iter, verbose, maxiter, f_tol, f_rtol, x_tol, x_rtol, tol_norm, line_search, callback, full_output, raise_exception)
212 # Line search, or Newton step
213 if line_search:
--> 214 s, x, Fx, Fx_norm_new = _nonlin_line_search(func, x, Fx, dx,
215 line_search)
216 else:
217 s = 1.0
File ~/mambaforge/lib/python3.11/site-packages/scipy/optimize/_nonlin.py:293, in _nonlin_line_search(func, x, Fx, dx, search_type, rdiff, smin)
290 s, phi1, phi0 = scalar_search_wolfe1(phi, derphi, tmp_phi[0],
291 xtol=1e-2, amin=smin)
292 elif search_type == 'armijo':
--> 293 s, phi1 = scalar_search_armijo(phi, tmp_phi[0], -tmp_phi[0],
294 amin=smin)
296 if s is None:
297 # XXX: No suitable step length found. Take the full Newton step,
298 # and hope for the best.
299 s = 1.0
File ~/mambaforge/lib/python3.11/site-packages/scipy/optimize/_linesearch.py:692, in scalar_search_armijo(phi, phi0, derphi0, c1, alpha0, amin)
678 def scalar_search_armijo(phi, phi0, derphi0, c1=1e-4, alpha0=1, amin=0):
679 """Minimize over alpha, the function ``phi(alpha)``.
680
681 Uses the interpolation algorithm (Armijo backtracking) as suggested by
(...)
690
691 """
--> 692 phi_a0 = phi(alpha0)
693 if phi_a0 <= phi0 + c1*alpha0*derphi0:
694 return alpha0, phi_a0
File ~/mambaforge/lib/python3.11/site-packages/scipy/optimize/_nonlin.py:277, in _nonlin_line_search.<locals>.phi(s, store)
275 return tmp_phi[0]
276 xt = x + s*dx
--> 277 v = func(xt)
278 p = _safe_norm(v)**2
279 if store:
File ~/mambaforge/lib/python3.11/site-packages/scipy/optimize/_nonlin.py:168, in nonlin_solve.<locals>.func(z)
167 def func(z):
--> 168 return _as_inexact(F(_array_like(z, x0))).flatten()
File ~/Projects/kwant-scf/examples/codes/solvers.py:25, in cost(mf_param, Model, nK)
23 shape = Model._size
24 mf_tb = rParams2mf(mf_param, list(Model.h_int), shape)
---> 25 mf_tb_new = Model.mfieldFFT(mf_tb, nK=nK)
26 mf_params_new = mf2rParams(mf_tb_new)
27 return mf_params_new - mf_param
File ~/Projects/kwant-scf/examples/codes/model.py:34, in Model.mfieldFFT(self, mf_model, nK)
33 def mfieldFFT(self, mf_model, nK=200):
---> 34 self.density_matrix = self.makedensity_matrix(mf_model)
35 return addTb(
36 meanFieldFFT(self.density_matrix, self.h_int, n=self._ndim, nK=nK),
37 {self._local_key: -self.EF * np.eye(self._size)},
38 )
File ~/Projects/kwant-scf/examples/codes/model.py:20, in Model.makedensity_matrix(self, mf_model, nK)
18 def makedensity_matrix(self, mf_model, nK=200):
19 self.hkfunc = tb2kfunc(addTb(self.h_0, mf_model))
---> 20 self.calculateEF(nK=nK)
21 return density_matrixGenerator(self.hkfunc, self.EF)
File ~/Projects/kwant-scf/examples/codes/model.py:24, in Model.calculateEF(self, nK)
23 def calculateEF(self, nK=200):
---> 24 self.EF = fermi_on_grid(self.hkfunc, self.filling, nK=nK, ndim=self._ndim)
File ~/Projects/kwant-scf/examples/codes/mf.py:54, in fermi_on_grid(hkfunc, filling, nK, ndim)
52 hkarray = np.array([hkfunc(k) for k in ks])
53 if ndim == 2:
---> 54 hkarray = np.array([[hkfunc((kx, ky)) for kx in ks] for ky in ks])
55 elif ndim > 2:
56 raise NotImplementedError("Fermi energy calculation is not implemented for ndim > 2")
File ~/Projects/kwant-scf/examples/codes/mf.py:54, in <listcomp>(.0)
52 hkarray = np.array([hkfunc(k) for k in ks])
53 if ndim == 2:
---> 54 hkarray = np.array([[hkfunc((kx, ky)) for kx in ks] for ky in ks])
55 elif ndim > 2:
56 raise NotImplementedError("Fermi energy calculation is not implemented for ndim > 2")
File ~/Projects/kwant-scf/examples/codes/mf.py:54, in <listcomp>(.0)
52 hkarray = np.array([hkfunc(k) for k in ks])
53 if ndim == 2:
---> 54 hkarray = np.array([[hkfunc((kx, ky)) for kx in ks] for ky in ks])
55 elif ndim > 2:
56 raise NotImplementedError("Fermi energy calculation is not implemented for ndim > 2")
File ~/Projects/kwant-scf/examples/codes/tb/transforms.py:24, in tb2kfunc.<locals>.bloch_ham(k)
22 ham = 0
23 for vector in h_0.keys():
---> 24 ham += h_0[vector] * np.exp(
25 -1j * np.dot(k, np.array(vector, dtype=float))
26 )
27 return ham
KeyboardInterrupt:
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