Activity for WavePacket (Matlab/Octave)
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Leonardo Araujo committed [235feb] on Git repository
Added a new choice (option = 2) to rescale the momentum after a hop: instead of ensuring that the total diagonal energy element is conserved, we ensure that total energy coming from the full adiabatic Hamiltonian matrix (including NAC) is conserved by using super adiabatic states.
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Merge remote-tracking branch 'origin/master' into Leo_understanding_hop
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WavePacket (Matlab/Octave) released /7.2.1/WavePacket-7.2.1.zip
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obj <-> state typo
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Burkhard Schmidt committed [8b4c08] on Git repository
Added CodeMeta.json
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Burkhard Schmidt committed [6d5491] on Git repository
After today's release of version 7.2.0
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Burkhard Schmidt committed [36a004] on Git repository
Happy New Year 2024!
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Burkhard Schmidt committed [4ff937] on Git repository
Distinctly measuring CPU time and wall-clock time
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Added new traj variable to ensure the continuity of the computed adiabatic eigenstates if needed
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Merge remote-tracking branch 'origin/master'
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Corrected super_adi according to the latest changes of eval_V_F
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Burkhard Schmidt committed [aa2b57] on Git repository
Draw textbox with trajectory details only at first time step
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Cleaning up the sht variants
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Burkhard Schmidt committed [496a6b] on Git repository
Running qm_setup|qm_cleanup before|after every simulation
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Burkhard Schmidt committed [ff5403] on Git repository
Using default propagator, i.e. Strang-Marchuk
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Burkhard Schmidt committed [3defb6] on Git repository
Running qm_setup|qm_cleanup before|after every simulation
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Burkhard Schmidt committed [cbcd01] on Git repository
Merge branch 'master' of https://git.code.sf.net/p/wavepacket/matlab/git
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Burkhard Schmidt committed [c4a110] on Git repository
Using exactly the same time step counts for the four short time propagators
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only calling solve_tdse_adi if the electronic amplitudes are really needed
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Merge remote-tracking branch 'origin/master' into Leo_understanding_hop
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Removed lvc_2D_type2
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Using property 'empty'
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Merge remote-tracking branch 'origin/master'
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Merge remote-tracking branch 'origin/Leo_understanding_hop'
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Burkhard Schmidt committed [2293b5] on Git repository
Getting ready for version 7.2.0 to be published "soon"
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Burkhard Schmidt committed [df51d1] on Git repository
Fixing a stupid bug in efi/interp.m after 10 months
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Added new time variable for saving the CPU and wall clock time as part of the global variable 'info'
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Merge remote-tracking branch 'origin/Leo_understanding_hop'
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Corrected the trapezoidal rule for propagating the electronic amplitudes. (Previous commits: fast-forward merge with master)
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Burkhard Schmidt committed [6a3c81] on Git repository
Using 'pot.generic' instead of 'pot.empty' throughout
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Burkhard Schmidt committed [a344fe] on Git repository
Removed obsolete "global" statements for the "new" potential energy models
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Burkhard Schmidt committed [bdd0f0] on Git repository
Changed the file names for the "new" potential energy models to lower case notation
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Burkhard Schmidt committed [0af271] on Git repository
Adding references for the "new" potential energy models
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Model X was not running since obj.empty = false was missing
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Added the trapezoidal rule to the propagation of the TDSE. Also renamed tdse_adi_2 to tdse_adi_euler to properly name the methods.
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Modified the comments for calculation of the Hessian matrix of the potential energy
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Some corrections regarding log -> prt
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Added "obj.empty = false" to the new potential functions.
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Merge remote-tracking branch 'origin/master' into Leo_understanding_hop
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Added a new option of eq_motion which is a variant of QTSH
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Added second derivative of the diabatic potential energies of Tully's systems.
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Corrected a typo in the spin-boson method
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Burkhard Schmidt committed [55c76d] on Git repository
WavePacket logo: Reduce canvas size
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Burkhard Schmidt committed [518f8f] on Git repository
WavePacket logo: Now with color scheme from my web page, adapted from arXiv
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Burkhard Schmidt committed [9c5938] on Git repository
Optionally localize pendular wave functions inside [-pi,pi] interval
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Burkhard Schmidt committed [dc0a85] on Git repository
Deleted initial Mises state because it is a special case of the initial pendular states
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Burkhard Schmidt committed [368254] on Git repository
Added position and momentum shifts to exact pendular eigenstates
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Burkhard Schmidt committed [d62d11] on Git repository
Added von Mises distribution as an initial wave function
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Burkhard Schmidt committed [e5daa6] on Git repository
Setting default values for initial Gaussians: pos_0 and width
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Burkhard Schmidt committed [962cf7] on Git repository
Added multiplicity to cos-like dipole moment and polarizability
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Burkhard Schmidt committed [31e072] on Git repository
Fixed qm_bound for the full storage scheme
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Burkhard Schmidt committed [ac0893] on Git repository
By MK: Made sparsification of matrix representation of kinetic operator much faster
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Burkhard Schmidt committed [bdea7f] on Git repository
By MK: Saving/loading kinetic operator from file for a series of qm_bound calculations
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Burkhard Schmidt committed [bf24ac] on Git repository
Fixed the version number in the README file
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Burkhard Schmidt committed [443d68] on Git repository
Not using complex-valued fields anymore
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Burkhard Schmidt committed [e78dd3] on Git repository
Simplified Trotter propagation
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Burkhard Schmidt committed [47860c] on Git repository
Simplified propagators for wave functions: Now without sub-step index k
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Burkhard Schmidt committed [73e69c] on Git repository
Introducing a counter for the temporal sub-steps makes the dubious offset obsolete
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Burkhard Schmidt committed [2b4c79] on Git repository
Introducing a counter for the temporal sub-steps makes the dubious offset obsolete
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Burkhard Schmidt committed [6775d3] on Git repository
Fixed error for very last sub-step in Strang propagation
