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These are codes of toy physics models that contain building blocks for understanding the concept behind EVCCPMC

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echanj/EVPT_2D_toy_models

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Extended Variable Parallel Tempering Toy models

Author: Eric J. Chan

Date(repo created): 3/5/2023 Date(began coding): ~ 1/3/2023

Description:

Python notebokk files which demonstrate stepwise development of the Extended Variable Parallel Tempering Method which I tested and used to perform CSP sampling in the 7th blind test. Python note book files that demonstrate stepwise development of the Extended Variable Parallel Tempering (EVPT) method that I tested and used to perform a lot of CSP sampling in the 7th blind test I am currently still developing this method as a means of biassing a CSP search for elucidating crystal structure models from PXRD without the need for unit-cell indexing. The work remains unfunded and has been placed as a low priority.

2D_double_well.ipynb - check the double well potential is working basin_hop_legacy_test.ipynb  - original basin hop algoritham construction test ground, defined later in .py modules basin_hop_local_minima.ipynb - running BH on surface with many local minima      basin_hop_rough_surface.ipynb - more test with BH. this is an important notebook that also demonstrates the quasi-random and pseudo-random methods with the same PES PT_rough_surface.ipynb  - just vanilla PT on the 2D- surface, then we make the jump to PT with BH   EVPT_rough_surface.ipynb      - this is the EVPT algoritham as a toy model

associated module files:

optimize_functions.py energy_functions.py   parallel_temper_BH.py parallel_temper.py      parallel_temper1D.py parallel_temper_EVBH.py run.py

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These are codes of toy physics models that contain building blocks for understanding the concept behind EVCCPMC

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