Currently the C++ code in freud does not ensure that r_min is non-negative (>= 0) in several classes. Values of r_min < 0 should raise an error in the constructor like this:
A python script that solves the one dimensional time-independent Schrodinger equation for bound states. The script uses a Numerov method to solve the differential equation and displays the desired energy levels and a figure with an approximate wave function for each of these energy levels.
GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
Currently the marker size for the particles in the mpl plots is deteremined based on the size of the simulation cell. However, with the release 1.1, it is now possible to change the forcefield and the values of A and B, therefore requiring the particle marker size to scale with both the simulation cell size and the nature of the potential model.
Currently the C++ code in freud does not ensure that
r_minis non-negative (>= 0) in several classes. Values ofr_min < 0should raise an error in the constructor like this:https://github.com/glotzerlab/freud/blob/eb2a97bac302ed45236f26e0a7e6a0346071c579/cpp/density/RDF.cc#L17-L28
This applies to classes like
RDFandand other classes that deal with radial distCorrelationFunction