Antoine Levitt
Antoine Levitt
It would be good to have an optimal linesearch, mostly for testing purposes (it somewhat reduces the noise in comparing two methods). I took a stab at implementing this using...
Hi and thanks for this package! I'm interested in matrix-free problems (matvecs provided as a function), are any of the solvers usable?
It'd be nice to be able to do `cg(A,b,x0=x0)`.
From the docs of Base.:* > Return the CompositeMap A*LinearMap(X), interpreting the matrix X as a linear operator, rather than a collection of column vectors. To compute the action of...
It is often useful to define linear operators on arbitrary linear spaces, not necessarily AbstractVectors (e.g. the discretization of a n-d PDE). At the moment this is not supported by...
I get a segfault when getting results out using VelocityVerlet, in a getindex. I'm guessing overagressive inbounds somewhere? I'm too lazy to do an MWE but the below should reproduce...
@azadoks Do you agree? The wavefunctions are not in units of energy, so there should not be a factor of 2 here.
Getting the forces on Silicon with a 2x1x1 kgrid gets a nonzero result (irrespective of symmetries settings). This is consistent with finite differences. OTOH abinit gives zero by default. Setting...
Unless I'm missing something, this is only approximately true currently with atomic pseudopotentials, and is not true at all with custom potentials
We should probably fix the phase of the psi after computation, so that it's easier to visualize when doing eg a molecule