[Wavepacket-user] 4.7.1 released

[Ulf L. <ulf...@ke...>]

Hello again,

today is the release date of the next version of WavePacket. This is a
maintenance release that mainly fixes a couple of bugs.

Changes:


* fixed bug #2818039 (possible error with split operator and large time
  steps)
  
	This bug only occured if you use the split operator with permanent
	dipole moments, and if the product of the dipole moment and the time
	step is larger than 2*pi, as can happen for alignment of molecules
	in unscaled units.

* fixed bug when transforming to different grid size (FFT grid)

	In 4.7, a fix for the Fourier-grid was implemented that corrects the
	phases after a DVR->FBR transform. This broke some other code that
	deals with transforming the grid to another one with a different
	number of points.

* expectation values are always calculated for all states

    Implemented due to a user request. This can slightly shift the
	output expectation values because the total potential energy etc. is
	now calculated also for states that are not logged.


Ulf