Commits

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

revert changed to the original definition of desh_thresh but rescale the reduced density with hstep before printing
Trovemaster
committedApr 5, 2024
Scaled density by 1/hstep which is now actual density not probability
Trovemaster
committedApr 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
Merge branch 'master' of github.com:Trovemaster/Duo
diatomicDisaster
committedDec 18, 2023
Switch vibrational overlap for selection rule
diatomicDisaster
committedDec 18, 2023

Commits on Dec 14, 2023

magnetic overlap
Trovemaster
committedDec 14, 2023

Commits on Dec 12, 2023

Create 16O2_abinitio_magdipole_08.inp
Trovemaster
committedDec 12, 2023

Commits on Dec 11, 2023

makefile to include magnetic_dipole
Trovemaster
committedDec 11, 2023

Commits on Nov 19, 2023

overlap removed to make the calcutions faster
Trovemaster
committedNov 19, 2023
a new object magnetictm is introduced and used to replace lxly in the magnetic module
Trovemaster
committedNov 19, 2023

Commits on Nov 16, 2023

Update magnetic_dipole.f90
Trovemaster
committedNov 16, 2023

Commits on Nov 14, 2023

Merge branch 'master' of github.com:Trovemaster/Duo
diatomicDisaster
committedNov 14, 2023
Magnetic dipole sign change
diatomicDisaster
committedNov 14, 2023
Update magnetic_dipole.f90
Trovemaster
committedNov 14, 2023

Commits on Nov 10, 2023

change sign in magnetic dipole and docs
Trovemaster
committedNov 10, 2023

Commits on Nov 6, 2023

Update diatom.f90
Trovemaster
committedNov 6, 2023
change to Wilf's format?
Trovemaster
committedNov 6, 2023
Update magnetic_dipole.f90
Trovemaster
committedNov 6, 2023
Merge branch 'master' of https://github.com/Trovemaster/Duo
Trovemaster
committedNov 6, 2023
updated half_linestrength in magnetic
Trovemaster
committedNov 6, 2023