Constrained derivatives.

General discussion of quantum Monte Carlo in electronic structure theory
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Joined: Wed Apr 15, 2015 3:14 pm

Re: Constrained derivatives.

Post by Vladimir_Konjkov »

Hello Neil.

I created a repository to illustrate my algorithm
You can install it with the command (under Linux to virtualenv) pip install . from project root directiry.
You can execute the test task by running any path from the file ... /

for example:
mpiexec pycasino stowfn/He/HF/QZ4P/CBCS/Slater/

The code that performs the varmin optimization is at ...

procedure that projects parameters is at ...

it calls Jastrow, backflow and Slater corresponding procedures, for example in Jastrow ...

which make projection matrix to project unconstrained Jastrow gradient w.r.t. parameters to constrained one.

unfortunately due to numba issue
before each launch, approximately 150 seconds are spent on caching numba classes.
This can be fixed by creating a client-server architecture, maybe in the near future.

Best, Vladimir.
In Soviet Russia Casino plays you.
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