LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-21 20:03:41 +01:00
Code Issues Releases Wiki Activity

Use scipy.integrate.simpson instead of scipy.integrate.simps (#255)

Browse Source
This commit is contained in:
Nils Wentzell 2024-07-01 06:50:33 -04:00 committed by Nils Wentzell
parent 0108b39c83
commit 011f69de57
1 changed files with 5 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
python/triqs_dft_tools/sumk_dft_transport.py
View File

@ -764,7 +764,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
beta : double
Inverse temperature :math:`\beta`.
method : string
Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simps'), trapezoidal rule ('trapz'), rectangular integration (otherwise)
Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simpson'), trapezoidal rule ('trapz'), rectangular integration (otherwise)
Note that the sampling points of the the self-energy are used!
Returns
@ -774,7 +774,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
"""
from scipy.interpolate import interp1d
from scipy.integrate import simps, quad
from scipy.integrate import simpson, quad
if not (mpi.is_master_node()):
return None
@ -796,9 +796,9 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
A = quad(A_int_interp, min(omega), max(omega),
epsabs=1.0e-12, epsrel=1.0e-12, limit=500)
A = A[0]
elif method == 'simps':
elif method == 'simpson':
# simpson rule for w-grid
A = simps(A_int, omega)
A = simpson(A_int, omega)
elif method == 'trapz':
# trapezoidal rule for w-grid
A = numpy.trapz(A_int, omega)
@ -835,7 +835,7 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
beta : double
Inverse temperature :math:`\beta`.
method : string
Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simps'), trapezoidal rule ('trapz'), rectangular integration (otherwise)
Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simpson'), trapezoidal rule ('trapz'), rectangular integration (otherwise)
Note that the sampling points of the the self-energy are used!
Returns