Ondřej Čertík certik

1D Semiconductor Physics Equations

Equations are here (4):

	from StringIO import StringIO

	from sympy import *
	from sympy import pprint

	cfile = StringIO()
	cfile.write("""
	inline void mohrCoulomb(const double& phi, const double& psi, const
	double& c, const double stress[nSymTen], //inputs
	double& f, double df[nSymTen], double

	from math import sqrt, log
	from numpy import exp, arange

	from qsnake.mesh import get_mesh_exp_params, mesh_exp

	def mesh_nist1_direct(r_min, r_max, N):
	r_min = float(r_min)
	r_max = float(r_max)
	n = arange(N+1)
	a = r_max / r_min

	program Hydrogen
	use rdirac
	use fmesh
	implicit none

	! Atomic number:
	integer, parameter :: Z = 92
	! Mesh parameters:
	real(dp), parameter :: r_min = 1e-8_dp, r_max = 50.0_dp, a = 1e6_dp
	integer, parameter :: NN = 3000

	from numpy import loadtxt, log, abs, sign, exp
	from scipy import polyfit
	from pylab import plot, show

	a = loadtxt("a.txt")
	E = a[:, 0]
	rt = a[:, 2]
	E_f = E[-1]
	E = E[:-1]
	rt = rt[:-1]

	ondrej@crow:~/repos/dftatom(master)$ tests/uranium/uranium_nonrel
	Hydrogen like nonrelativistic energies for Z=92 (U)
	Mesh parameters (r_min, r_max, a, N):
	1.00E-08 50.00 1.00E+06 3000

	n l E E_exact Error

	9 -0.74986248515115494
	10 -1.38325477745979727E-004
	11 -8.74251184857079945E-012

	This code:

	from IPython.core.ipapi import get as get_ipython
	ip = get_ipython()
	ip.config.InteractiveShell.confirm_exitip.config.InteractiveShell.confirm_exit = False
	IPython.frontend.terminal.embed.InteractiveShellEmbed(user_ns=namespace, banner1=banner).mainloop()


	produces:

	all:
	gfortran -Wextra -Wall -o w.o -c w.f90