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

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Nils Wentzell 2024-07-01 06:50:33 -04:00 committed by Alexander Hampel
parent 3ff06e51e2
commit a385cc3861
1 changed files with 5 additions and 5 deletions
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10
python/triqs_dft_tools/sumk_dft_transport.py
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@ -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