Implement TNOE method for full vibronic models

bsonghao / hot-molecule

TFCC approach for thermal vibronic problem

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Open bsonghao opened 1 year ago

bsonghao commented 1 year ago

[ ] investigate behaviour of each individual amplitude
[ ] investigate f/f_bar dependence of the TNOE methed
[ ] Implement modified projection manifold
[ ] Benchmark against real vibronic models against MCTDH
[x] Write a python script to read in data for the output of the MCTDH block relaxation calculation
[x] Write interface to read in MCTDH operator files

bsonghao commented 1 year ago

f49ace4f019a7c37b455a6f372c3351cef56efaf implement interface to read in MCTDH operator files

bsonghao commented 1 year ago

bebcafc31cb287914e84d6f2cbf7bcd49d790226 implement python script to process data from MCTDH output

bsonghao commented 1 year ago

[ ]

bsonghao commented 1 year ago

Tested on vibronic model for water and ammonia, clearly there's numerical instability issues.