pkozlows / fci

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Should I figure out the einstein some or use pauling? #15

Closed pkozlows closed 1 year ago

pkozlows commented 1 year ago

My implementation using for loops is so per slow, as expected, so I am wondering if incorporating einsum, Which I don't completely understand yet, would speed up the full configuration intervention mat genervation enough or what I want to use a supercomputer like pauling any ways? I have not Learned to use this supercomputer prefer, so I would need to learn how to summit jobs to it, which I imagine would be fairly simple. I got a login to pauling from Mark, so I have that covered, but I would need to learn how to submit jobs to it.

Walter-Feng commented 1 year ago

Theoretically using a super computer will not be helping, as you are using single thread, and CPUs on super computers won’t be having a better single-thread performance than PCs.

pkozlows commented 1 year ago

For reference. How long does your fill configuration interaction, matrix generation take to run? I'm wondering how long I need to wait for this to be normal or if I should right away. Try to make my implementation more efficient.

Walter-Feng commented 1 year ago

There were several optimizations beyond the einsum, so not too much to worry about - it was 1.36s from start of the program to getting the eigenvalue. Matrix generating process should be taking less time than that.

Walter-Feng commented 1 year ago

And maybe I was using a more powerful CPU, so time may vary.