acroy
acroy
This PR adds two functions, `verlet_fixed` and `verlet_hh2`, which implement the velocity Verlet method with fixed and adaptive time-steps, respectively. The latter uses an estimate of the error based on...
In Julia 1.0 the matrix exponential is done via `exp` and not `expm` as before. To have a consistent naming I would suggest to rename `expmv` and `phimv`.
As briefly discussed in #9 and #18 having benchmarks of a couple of "real world problems" would be nice. Some suitable examples are provided in [this paper](http://profs.sci.univr.it/%7Ecaliari/pdf/preCKOR13.pdf), among them the...
As partly discussed in #20. Might still need some smoothing.
There is a problem with our type promotion for QuArrays: ``` julia> sigmax 2x2 QuMatrix in FiniteBasis{Orthonormal}: ...coefficients: Array{Float64,2} [0.0 1.0 1.0 0.0] julia> sigmay 2x2 QuMatrix in FiniteBasis{Orthonormal}: ...coefficients:...
This adds two new types `QuStateVec` (for state vectors/wave functions) and `QuDensityMatrix` (for density matrices). I am not sure we want/need the former, but since I had implemented it anyways...
Although there are already some ideas in #3, we should have more fine-grained discussion on the content of QuBase. Maybe we can use this issue to collect some ideas and...
In several places in the library code `exit` is used to handle (fatal) errors. This is problematic since the whole process is terminated without a chance to take care of...
**Is your feature request related to a problem? Please describe.** Currently, it is not possible to get energies (and forces, etc.) consistent with some given initial charges (i.e., with `maxSCCIterations=1`)....