lacourjansenlab NISE_2017 issues

lacourjansenlab / NISE_2017

This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2DIR, 2DES, 2DSFG, and F-2DES).

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Error when using Hamiltonian Type Coupling in Analyse technique

#73 GHlacour opened 2 months ago
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SGEEV parameter number 13 had an illegal value

#72 GHlacour closed 2 months ago
1
Add long range dipole-dipole coupling on the fly

#71 GHlacour opened 3 months ago
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Fixed issue #69 NISE is now allowing any value of t2 for methods that…

#70 GHlacour closed 3 months ago
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NISE stops with statement that the trajectory is too short when t2 is large even thew method does not require t2

#69 GHlacour closed 3 months ago
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59 waiting time file names

#68 GHlacour closed 3 months ago
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Mcfret

#67 GHlacour closed 4 months ago
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Warning -final value of rate response is too high

#66 GHlacour closed 2 months ago
1
Added information on eigen energies of average Hamiltonian #64

#65 GHlacour closed 4 months ago
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Population transfer could provide more information

#64 GHlacour closed 4 months ago
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Added #62 log for population transfer calculations.

#63 GHlacour closed 4 months ago
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Log update in population transfer

#62 GHlacour closed 4 months ago
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2 dcg new

#61 GHlacour closed 4 months ago
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Multiple waiting times and or segments for 2DES

#60 GHlacour opened 4 months ago
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Waiting time file names

#59 GHlacour closed 3 months ago
1
57 hamiltonian types are not active in the population transfer calculations

#58 GHlacour closed 4 months ago
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Hamiltonian types are not active in the population transfer calculations

#57 GHlacour closed 4 months ago
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Allow doing the 1D FFT with different line broadening settings separately

#56 GHlacour opened 4 months ago
1
We want to add a simple vibrionic progression in the Fourier transform

#55 GHlacour opened 4 months ago
1
26 correlation functions

#54 GHlacour closed 4 months ago
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Fix issues with compiling for updating the branch on correlation functions

#53 GHlacour closed 5 months ago
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2 dcg new

#52 GHlacour closed 5 months ago
1
Updated manual with 2D-GC description

#51 GHlacour closed 3 months ago
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Update CG-2DES to make publication ready

#50 GHlacour closed 5 months ago
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Pre subtracted the average of the first and last frequency before cal…

#49 GHlacour closed 5 months ago
1
Correlation function average not always fully subtracted

#48 GHlacour closed 5 months ago
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Include recent changes in main branch on GC-2DES

#47 GHlacour closed 5 months ago
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Transition Polarizability seems to be right size already #44

#46 GHlacour closed 6 months ago
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Add information for MCFRET

#45 GHlacour opened 6 months ago
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Add six component the transition polarisability

#44 GHlacour closed 6 months ago
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41 add runge kutta 4 for population propagation

#43 GHlacour closed 7 months ago
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9 sgf still missing in 2017 version but transition polarizabilities are now available

#42 GHlacour closed 7 months ago
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Add Runge Kutta 4 for population propagation

#41 GHlacour closed 7 months ago
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Add projections in the DOS code

#40 GHlacour closed 5 months ago
1
Mcfret

#39 GHlacour closed 7 months ago
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Mcfret

#38 GHlacour closed 8 months ago
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The average density matrix for MCFRET is not always divided with the correct number of samples

#37 GHlacour closed 2 months ago
1
Make it possible to calculate emission rates directly from NISE

#36 GHlacour opened 9 months ago
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Fixed clustering algorithm to merge existing clusters #1

#35 GHlacour closed 9 months ago
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Merging in recent changes in master code to make MCFRET up to date

#34 GHlacour closed 10 months ago
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Added a clustering method for automatically defining segments #30

#33 GHlacour closed 10 months ago
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relative filepaths in inputfile are unintuitive

#32 Kimvana opened 11 months ago
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Population transfer

#31 GHlacour closed 11 months ago
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Add a method for automatically identify segments based on delocalization

#30 GHlacour closed 2 months ago
1
Fixed error in correlation function for calculating mean for long tra…

#29 GHlacour closed 11 months ago
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Extended the analysis code to include the participation ratio matrix

#28 GHlacour closed 11 months ago
1
Develop

#27 GHlacour closed 12 months ago
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Correlation functions

#26 GHlacour closed 4 months ago
2
Improve parallel information provided to users

#25 GHlacour closed 2 months ago
1
Thermalisation for luminescence

#24 GHlacour opened 1 year ago
0