overshiki

Hi, Recently, I tried to use the combination of rewriters to achieve the idea of rewriting until no changes. More specifically, I use `Fixpoint(Postwalk(PassThrough(r)))` to traverse an Expr, hoping a...

expectation and gradient calculation for <A|H|B> form?

7

Hi, I am working on the algorithms of natural gradient descent and ansatz-based imaginary time evolution, in which I want to calculate the hessian with respect to parameters in a...

key "HB1" not found in forcefield

1

Hi, I'm trying to use `Molly.jl` to reproduce some of the work I have done in `Gromacs`, however, it raises error in `System` building stage. Specifically, I use the following...