Skip to content

[WIP] TsLess cavity, take 3 #140

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
wants to merge 3 commits into
base: master
Choose a base branch
from

Conversation

robertodr
Copy link
Member

Add the tessellationless integration grid for the PCM as described in Pomelli 2004
This supersedes #65 which got outdated and impossible to rebase against the current release series.

Description

The GePol algorithm is based on a partition of the spheres that involves the use of spherical polygons. The TsLess algorithm uses a different strategy for the partition of the spheres that makes away with the polygons altogether in favor of just points and weights.

How Has This Been Tested?

  • Comparison of the number of points, cavity surface and cavity volume with reference values. This is done for a single sphere, the HF and the NH3 molecules. TESTS CURRENTLY BROKEN
  • Comparison of the total surface charge calculated with CPCM and IEFPCM with the exact value from Gauss' theorem. . This is done for a single sphere and the NH3 molecules. TESTS CURRENTLY BROKEN
    • We can compare our Leopardi partitioning of the spheres with the original EQP code
  • Comparison of QM energies with those published in the original article.

Todos

  • Developer Interest
  • Symmetry-handling in the TsLess Fortran backend.
  • Code duplication between the PEDRA and TsLess Fortran backends.
  • User-Facing for Release Notes
  • New cavity generator.

Types of changes

  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds functionality)
  • Breaking change (fix or feature that would cause existing functionality to change)

Questions

  • Should we make TsLess the new default algorithm for cavity generation?

Status

  • Ready to go

Sorry, something went wrong.

@MinazoBot
Copy link

2 Warnings
⚠️ PR is classed as Work in Progress
⚠️ Consider adding supporting documentation to this change. Documentation sources can be found in the doc directory.

Generated by 🚫 Danger

@arnfinn arnfinn closed this Apr 26, 2018
@arnfinn arnfinn changed the base branch from release/1.2.Z to master April 26, 2018 20:02
@arnfinn arnfinn reopened this Apr 26, 2018
@robertodr robertodr mentioned this pull request May 2, 2018
24 tasks
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

None yet

3 participants