LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-06 22:23:52 +01:00
Code Issues Releases Wiki Activity

[transport] Replacing Im(G) by 1/(2i)*(G-G^dag)

Browse Source
This commit is contained in:
Manuel Zingl 2015-05-27 10:43:40 +02:00
parent d607f6c641
commit 8bfc950cb1
1 changed files with 11 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

17
python/sumk_dft_tools.py
View File

@ -685,13 +685,17 @@ class SumkDFTTools(SumkDFT):
for isp in range(n_inequiv_spin_blocks)]
for isp in range(n_inequiv_spin_blocks):
# Obtain A_kw from G_w (swapaxes is used to have omega in the 3rd dimension)
A_kw[isp].real = -copy.deepcopy(G_w[self.spin_block_names[self.SO][isp]].data.swapaxes(0,1).swapaxes(1,2)).imag / numpy.pi
# copy data from G_w (swapaxes is used to have omega in the 3rd dimension)
A_kw[isp] = copy.deepcopy(G_w[self.spin_block_names[self.SO][isp]].data.swapaxes(0,1).swapaxes(1,2));
# calculate A(k,w) for each frequency
for iw in xrange(n_om):
A_kw[isp][:,:,iw] = -1.0/(2.0*numpy.pi*1j)*(A_kw[isp][:,:,iw]-numpy.conjugate(numpy.transpose(A_kw[isp][:,:,iw])))
b_min = max(self.band_window[isp][ik, 0], self.band_window_optics[isp][ik, 0])
b_max = min(self.band_window[isp][ik, 1], self.band_window_optics[isp][ik, 1])
A_i = slice(b_min - self.band_window[isp][ik, 0], b_max - self.band_window[isp][ik, 0] + 1)
v_i = slice(b_min - self.band_window_optics[isp][ik, 0], b_max - self.band_window_optics[isp][ik, 0] + 1)
# loop over all symmetries
for R in self.rot_symmetries:
# get transformed velocity under symmetry R
@ -705,13 +709,14 @@ class SumkDFTTools(SumkDFT):
for iw in xrange(n_om):
for iq in range(len(self.Om_mesh)):
if(iw + iOm_mesh[iq] >= n_om or self.omega[iw] < -self.Om_mesh[iq] + energy_window[0] or self.omega[iw] > self.Om_mesh[iq] + energy_window[1]): continue
self.Gamma_w[direction][iq, iw] += (numpy.dot(numpy.dot(numpy.dot(vel_R[v_i, v_i, dir_to_int[direction[0]]],
A_kw[isp][A_i, A_i, iw]), vel_R[v_i, v_i, dir_to_int[direction[1]]]),
A_kw[isp][A_i, A_i, iw + iOm_mesh[iq]]).trace().real * self.bz_weights[ik])
for direction in self.directions:
self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y : x + y)
/ self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1] / self.n_symmetries)
for direction in self.directions:
self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y : x + y)
/ self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1] / self.n_symmetries)
def transport_coefficient(self, direction, iq, n, beta):