Search found 124 matches

by Neil Drummond
Thu Sep 11, 2025 9:59 pm
Forum: The CASINO program
Topic: Bug report & feature request for adf2stowf.py utility
Replies: 4
Views: 202

Re: Bug report & feature request for adf2stowf.py utility

ChatGPT told me that instead of scipy.weave, I could use pybind11 and rewrote part of the code as an...
I've spent much of my life so far happily telling computers what to do. I do hope it's not going to be the other way round in the future.
by Neil Drummond
Wed Sep 10, 2025 4:39 pm
Forum: The CASINO program
Topic: Bug report & feature request for adf2stowf.py utility
Replies: 4
Views: 202

Re: Bug report & feature request for adf2stowf.py utility

Thanks for this. I don't think any of us have access to ADF. Perhaps it would be best if we were simply to remove adf2stowf from CASINO and replace it with a note pointing to your version on GitHub.

Best wishes,

Neil.
by Neil Drummond
Tue May 06, 2025 4:09 pm
Forum: Quantum Monte Carlo
Topic: Exchange energy
Replies: 1
Views: 205651

Re: Exchange energy

Particles in different layers are distinguishable, and hence there is no exchange effect between particles in different layers. Hence the Hartree-Fock energy is (correctly) independent of interlayer separation. To calculate the interaction between electron gases in different layers, one needs to use...
by Neil Drummond
Tue May 06, 2025 3:58 pm
Forum: Quantum Monte Carlo
Topic: Open Boundary Condition in CASINO
Replies: 1
Views: 33671

Re: Open Boundary Condition in CASINO

Please see my reply to this question in "The CASINO program" forum.

Best wishes,

Neil.
by Neil Drummond
Tue May 06, 2025 3:55 pm
Forum: The CASINO program
Topic: I congratulate the Casino developers for neural networks implementing in the code.
Replies: 3
Views: 148929

Re: I congratulate the Casino developers for neural networks implementing in the code.

At present the NNJAS term mixes up u-like and chi-like terms. But it is not too difficult to add new features to the NNJAS term, to see what works.

Best wishes,

Neil.
by Neil Drummond
Tue May 06, 2025 3:51 pm
Forum: The CASINO program
Topic: Open Boundary Condition in CASINO
Replies: 1
Views: 44952

Re: Open Boundary Condition in CASINO

In aperiodic calculations, particles and complexes are allowed to move freely. If a complex is bound to a fixed impurity ion then the complex will remain in the vicinity of the fixed ion over the course of a VMC or DMC simulation. If there are no fixed ions or external potentials then the wave funct...
by Neil Drummond
Mon Sep 30, 2024 5:32 pm
Forum: The CASINO program
Topic: gautol
Replies: 1
Views: 33313

Re: gautol

Implementing screening appears to be on the to-do list for stowfdet.f90.

Best wishes,

Neil.
by Neil Drummond
Fri Sep 06, 2024 4:53 pm
Forum: The CASINO program
Topic: DMC without loadbalancing
Replies: 4
Views: 68811

Re: DMC without loadbalancing

If you do this (scaling down the number of stats accumulation steps for each independent calculation rather than scaling down the target population for each independent calculation) then you will spend nearly all your time equilibrating walkers.

Best wishes,

Neil.
by Neil Drummond
Fri Sep 06, 2024 9:09 am
Forum: The CASINO program
Topic: DMC without loadbalancing
Replies: 4
Views: 68811

Re: DMC without loadbalancing

The other obvious point is that if you just want a series of independent DMC calculations, you can just submit independent jobs with timer-derived random seeds and average the results at the end. If you want to be more careful about non-duplication of random seeds, there is a script called set_rando...