Commits

Commits on Jun 27, 2024

Update functions.rst
Trovemaster
committedJun 27, 2024
EMO_switch is added
Trovemaster
committedJun 27, 2024

Commits on Jun 21, 2024

Description of sigmoid
Trovemaster
committedJun 21, 2024
new exe (release) and omega-unitary transformation
Trovemaster
committedJun 21, 2024
rref added to sigmoid and new exe
Trovemaster
committedJun 21, 2024
clean executables; new sigmoid function
Trovemaster
committedJun 21, 2024

Commits on Jun 19, 2024

Handling of the omitted states from input is improved by replacing the slot insert with slot check in timer.f90
Trovemaster
committedJun 19, 2024
Update functions.rst
Trovemaster
committedJun 19, 2024

Commits on Jun 18, 2024

Description of the multi-diabatic coupling is proved to manual
Trovemaster
committedJun 18, 2024

Commits on Jun 17, 2024

Commits on Jun 15, 2024

TDM off
Trovemaster
committedJun 15, 2024

Commits on Jun 13, 2024

Update makefile
Trovemaster
committedJun 13, 2024

Commits on Jun 2, 2024

Update diatom.f90
Trovemaster
committedJun 2, 2024

Commits on May 29, 2024

intensity photabsorption with interpolate
Trovemaster
committedMay 29, 2024

Commits on May 21, 2024

changed renorm to how it is given by Le Roy
Trovemaster
committedMay 21, 2024
Update diatom.f90
Trovemaster
committedMay 21, 2024

Commits on May 20, 2024

added NAC_omega temporally
Trovemaster
committedMay 20, 2024

Commits on May 2, 2024

ZPE in intensity takes into account gns=0
Trovemaster
committedMay 2, 2024

Commits on May 1, 2024

Zero point energy is applied to the physical energies only (gns<>0), in quadrupole
Trovemaster
committedMay 1, 2024

Commits on Apr 5, 2024

Commits on Apr 2, 2024

Update diatom.f90
Trovemaster
committedApr 2, 2024
move img folder
Trovemaster
committedApr 2, 2024
density docs
Trovemaster
committedApr 2, 2024

Commits on Mar 7, 2024

bug fix: number of NaCs changed to ncouplings and a symmetry check fo homonuclear molecules is introduced
Trovemaster
committedMar 7, 2024

Commits on Mar 5, 2024

Update diatom.f90: a bug in NAC fixed
Trovemaster
committedMar 5, 2024

Commits on Mar 2, 2024

Adding a procedure (develop) for copying fields in Omega representaion
Trovemaster
committedMar 2, 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 Feb 22, 2024

bug is the extension of the fit_range field fixed
Trovemaster
committedFeb 22, 2024

Commits on Jan 14, 2024

number of spin-spin objects changed to Ncouplings from Nestates
Trovemaster
committedJan 14, 2024
quadrupole half_strength OMP parallelised and .trans data are cached
Trovemaster
committedJan 14, 2024
omp parallelisation of half_line_strength in magnetic and swapping trans data into _RAM(:) arrays
Trovemaster
committedJan 14, 2024

Commits on Dec 18, 2023

Remove overlap calculations
diatomicDisaster
committedDec 18, 2023