Code

Schwenke numerical#174

Code

Merged

danielhollas merged 22 commits intoPHOTOX:masterPHOTOX/ABIN:masterfrom mbarnfield63:Schwenke_numericalmbarnfield63/ABIN:Schwenke_numericalCopy head branch name to clipboardMar 11, 2024

+1,870-8

Commits

Commits on Jan 29, 2024

• Implemented numerical forces, still segmentation fault

  mbarnfield63

  committed
  9ed5f88

Commits on Feb 5, 2024

• Implemented scan for CVRQD & numerical forces

  mbarnfield63

  committed
  e7604ed

Commits on Feb 6, 2024

• x & y working, z has allocation issue with rij in full force subroutine

  mbarnfield63

  committed
  cc447dc

Commits on Feb 7, 2024

• still deciphering the memory error around fz

  mbarnfield63

  committed
  4b9f91e

Commits on Feb 20, 2024

• continued testing numerical_forces

  mbarnfield63

  committed
  d07e918

• Numerical forces now compiling correctly. Need to implement beads and further calculations corrections.

  mbarnfield63

  committed
  b859793

Commits on Feb 22, 2024

• Cleaned up force_h2o

  mbarnfield63

  committed
  42c20b5

Commits on Feb 23, 2024

• Trialing forward and backward force calculations

  mbarnfield63

  committed
  f9cc5f8

Commits on Feb 24, 2024

• Fully working numerical forces subroutine

  mbarnfield63

  committed
  c37008a

Commits on Feb 26, 2024

• Completed force_h2o numerical forces implementation

  mbarnfield63

  committed
  1b4baa6

Commits on Feb 29, 2024

• updated numerical_forces to work with PIMD

  mbarnfield63

  committed
  d524dae

Commits on Mar 4, 2024

• Reverted changes to gitignore and sample input files

  mbarnfield63

  committed
  aa93f42

• Removed binary file

  mbarnfield63

  committed
  8189abc

• Reference files added for Schwenke testing

  mbarnfield63

  committed
  45d770c

Commits on Mar 5, 2024

• Updated input for Schwenke testing to zero K, now passes tests

  mbarnfield63

  committed
  98ca4b5

• prettified and fixed new_rij array limits

  mbarnfield63

  committed
  e2a8d7b

Commits on Mar 11, 2024

• PIMD implemented properly & tests added

  mbarnfield63

  committed
  a8da962

• Add H2O_SCHWENKE_PIMD test to the test suite

  danielhollas

  committed
  6e39e5f

• Remove unneeded whitespace changes

  danielhollas

  committed
  e44adb8

• Autoformat scan programs

  danielhollas

  committed
  ba9d208

• Move scan programs to tests/

  danielhollas

  committed
  de057a3

• Merge branch 'master' into Schwenke_numerical

  danielhollas

  authored
  431080d