Antoine Levitt

Derivative lost in 3-arg mul

4

``` julia> a = randn(3,3) b =3×3 Matrix{Float64}: ra 0.0237017 1.62282 -1.28889 -0.186575 -2.00309 0.502572 -0.413123 -1.99718 -0.174593 julia> b = randn(3,3) 3×3 Matrix{Float64}: -0.40664 1.80043 1.2399 1.22559 -0.828653 1.38103...

Surprising results with expressions involving additions

1

Got bit by this (in a more complicated context) ``` julia> a = randn(2) 2-element Vector{Float64}: -0.012727152255729035 -0.4625600586199899 julia> @tullio b := a[i]*a[i] 0.214123788235069 julia> @tullio b := a[i]*a[i]+1 2.214123788235069...

Integration into Optim

25

Hi, I just checked back, it seems there has been lots of activity on this project, great! Is it ready for prime time? In particular, can we replace Optim's implementation...

Latency

11

Could be good to run https://discourse.julialang.org/t/new-tools-for-reducing-compiler-latency/52882, although I would imagine that our latency cost is because of our deps, not because of us.

Figure out an API for eigensolvers/SCF/solvers

2

Ref https://github.com/mfherbst/DFTK.jl/pull/30 Something like ``` struct Eigensolver tol maxiter precon # Promises to implement precon(ham) -> P solver # Promises to implement solver(A,X0,P,tol=tol,maxiter=maxiter) end default_eigensolver(tol=1e-6, maxiter=100) = Eigensolver(tol, maxiter, lobpcg_hyper)...

Move LOBPCG out

2

We should move LOBPCG to the broader ecosystem. Mohamed Tarek was open to moving it to IterativeSolvers if we can demonstrate it's superior to the existing implementation. We should benchmark...

Support 2D bandstructures

3

Would be great if eg a graphene band structure worked out of the box (without manual kpoint path selection)

Add local_potential(::Term)

Autodiff

2

Lots of boxes! Gotta check them all! ### Forward mode - [ ] libxc interfacing - [ ] upstream FFT stuff - [ ] figure out the T = promote_type...

Support isolated systems

5

First attempt at support for isolated systems. Right now this tackles only neutral molecules. TODO - [ ] systems with dipole moments - [ ] ions - [ ] tests