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