Out-of-the-box outside-of-the-box thinking
License: MIT License
BraketLab is a pure Python-code for doing quantum theory in Jupyter Notebooks.
BraketLab is being developed by Audun Skau Hansen ([email protected]) at the Department of Chemistry, Hylleraas Centre for Quantum Molecular Sciences, University of Oslo.
Install the BraketLab-module using pip install braketlab from your terminal.
x,y,z = sp.symbols("x y z")
psi_a = bk.ket( sp.exp(-.1*x**2), name = "psi_a")
psi_b = bk.ket( x*sp.exp(-.2*x**2), name = "psi_b")
ab = psi_a@psi_b
Gives the error message:
Traceback (most recent call last):
File "braketlab2/braketlab/testing/generalize_plotting_tests.py", line 55, in <module>
ab = psi_a@psi_b
File "/Users/<USERNAME>/Library/Python/3.8/lib/python/site-packages/braketlab/braketlab.py", line 1106, in __matmul__
bij, sep = relabel_direct(self.basis[i].ket_sympy_expression, other.basis[j].ket_sympy_expression)
File "/Users/<USERNAME>/Library/Python/3.8/lib/python/site-packages/braketlab/braketlab.py", line 1330, in relabel_direct
p1 = get_particles_in_expression(s1)
File "/Users/<USERNAME>/Library/Python/3.8/lib/python/site-packages/braketlab/braketlab.py", line 1314, in get_particles_in_expression
particles.append( int(i.name.split("{")[1].split(";")[0] ) )
IndexError: list index out of range
While the following works fine. Both ways of defining a sympy symbol (?) are used in the tutorial, so maybe that should be changed?
x,y,z = bk.get_default_variables(1,3)
psi_a = bk.ket( sp.exp(-.1*x**2), name = "psi_a")
psi_b = bk.ket( x*sp.exp(-.2*x**2), name = "psi_b")
ab = psi_a@psi_b
Could change it so it calls the locate() function and uses it to determine the x values to use. Would love to do it, but I currently do not have the time.
Hello,
I have an issue using the one-body Coulomb operator. This is the code I'm trying to run:
x, y, z = bk.get_default_variables(1,3) #
a = 1; b = 1; c = 1
k = bk.ket(a*sp.exp(-(x-b)**2/2*c**2), name="k")
norm = (k.bra@k)**-0.5
knorm = k*norm
T = bk.get_kinetic_operator()
V = bk.onebody_coulomb_operator()
print(knorm.bra@(T*knorm))
print(knorm.bra@(V*knorm))
This yields the output:
0.25
<lambdifygenerated-9>:2: RuntimeWarning: divide by zero encountered in double_scalars
return (Dummy_35**2)**(-0.5)*exp(-1/2*(Dummy_35 - 1)**2)
-inf
The code from the tutorial works:
n,l,m = 1,0,0
psi_0 = bk.basisbank.get_hydrogen_function(n,l,m)
print(psi_0.bra@(V*psi_0))
Is this a bug, or is there an obvious, quantum-mechical explanation for this that I'm missing?
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