Commits

History for

Commits on Jun 17, 2024

Fixed the problem with fields in different order and added a multi-dimensional coupling functionality
Trovemaster
committedJun 17, 2024
Bug fixed: the ab initio weights were not taken in the right order
Trovemaster
committedJun 17, 2024

Commits on Feb 24, 2024

Update refinement.f90
Trovemaster
committedFeb 24, 2024

Commits on Feb 23, 2024

bug in complex field's N1,N2,N3 undefined in refinement fixed
Trovemaster
committedFeb 23, 2024

Commits on Jan 14, 2024

quadrupole half_strength OMP parallelised and .trans data are cached
Trovemaster
committedJan 14, 2024

Commits on Sep 6, 2023

fixed problem with reassignement of frequencies in the fit
Trovemaster
committedSep 6, 2023

Commits on Aug 25, 2023

Update refinement.f90
Trovemaster
committedAug 25, 2023

Commits on Aug 23, 2023

Merge branch 'master' of https://github.com/Trovemaster/Duo
Trovemaster
committedAug 23, 2023
range in fitting and swapping classes of abinitio and quadrupole
Trovemaster
committedAug 23, 2023

Commits on Aug 18, 2023

Bug fixes for Linux compiler
diatomicDisaster
committedAug 18, 2023

Commits on May 24, 2023

Fitting grid points as they were independent parameters: fixing bugs in refinement
Trovemaster
committedMay 24, 2023

Commits on May 23, 2023

Print Iteration = 0
Trovemaster
committedMay 23, 2023

Commits on Apr 17, 2023

Update refinement.f90
Trovemaster
committedApr 17, 2023

Commits on Apr 11, 2023

Update refinement.f90
Trovemaster
committedApr 11, 2023
Corrected 0.4 to 0.25 in coupled-beta and improved fitting output
Trovemaster
committedApr 11, 2023

Commits on Mar 21, 2023

simplified coupled diabatic_beta, only beta is needed
Trovemaster
committedMar 21, 2023

Commits on Mar 20, 2023

analytical->analytic; a new way to construct coupled PECs is introduced
Trovemaster
committedMar 20, 2023

Commits on Mar 16, 2023

Removed skipping duplicated frequency from refinement
Trovemaster
committedMar 16, 2023
Bugs fixed in the omega representation
Trovemaster
committedMar 16, 2023

Commits on Mar 15, 2023

Fixed bug in .pot with plotting abinio in the wrong order
Trovemaster
committedMar 15, 2023

Commits on Feb 19, 2023

update refinement (state labels in printout) and suppress Lobatto for now
Trovemaster
committedFeb 19, 2023

Commits on Feb 18, 2023

Change in fitting to print out iTAG (state names)
Trovemaster
committedFeb 18, 2023

Commits on Jan 4, 2023

Printing out field's labels instead of numbers in refinement
Trovemaster
committedJan 4, 2023

Commits on Jan 1, 2023

a few fixes in the bobrot, new treatment of objects and fields
Trovemaster
committedJan 1, 2023

Commits on Dec 31, 2022

Debugging the modification of the abinitio fields
Trovemaster
committedDec 31, 2022

Commits on Dec 24, 2022

Using state label instead of a state number
Trovemaster
committedDec 24, 2022

Commits on Jun 30, 2022

Fixing non-standard Fortran issues
Trovemaster
committedJun 30, 2022

Commits on Mar 6, 2022

new NAC field added (in progress)
Trovemaster
committedMar 6, 2022

Commits on Nov 16, 2021

hyperfine: consistent with morphing and fitting
14N16O
committedNov 16, 2021

Commits on Mar 26, 2021

Added Duo output reader Python script and fixed undeclared variable errors in RWF.f90
diatomicDisaster
committedMar 26, 2021

Commits on Jan 27, 2021

Fixed Armijo parameter bug (added Armijo = false when linear search off)
diatomicDisaster
committedJan 27, 2021

Commits on Oct 17, 2020

EMO and refinement
Trovemaster
committedOct 17, 2020

Commits on Jul 18, 2020

linear scaling and readthedocs
Trovemaster
committedJul 18, 2020

Commits on Jul 17, 2020

new fitting option linear_scaling
Trovemaster
committedJul 17, 2020

Commits on Jul 11, 2020

fit-scale
Trovemaster
committedJul 11, 2020