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Better initialization of momenta in GLE-MD #25

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danielhollas opened this issue Dec 18, 2019 · 0 comments
Open

Better initialization of momenta in GLE-MD #25

danielhollas opened this issue Dec 18, 2019 · 0 comments
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enhancement

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@danielhollas
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I suspect we do not initialize the atomic momenta correctly when using the GLE thermostat, leading for example to a very slow convergence towards the final temperature in Quantum Thermostat simulations.

See this line in code:

ABIN/gle.F90

Line 305 in 960bb30

! TODO, actually pass this to initialize momenta

@danielhollas danielhollas self-assigned this Dec 18, 2019
@danielhollas danielhollas removed the bug label Oct 1, 2020
danielhollas added a commit that referenced this issue Oct 12, 2020
@danielhollas
WIP: Attempt for better GLE initialize
387c0b7 
Does not seem to work, so commented out for now.
Trying to solve #25
danielhollas added a commit that referenced this issue Nov 2, 2020
@danielhollas
WIP: Attempt for better GLE initialize
ce9020a 
Does not seem to work, so commented out for now.
Trying to solve #25
danielhollas added a commit that referenced this issue Dec 11, 2020
@danielhollas
WIP: Attempt for better initialize GLE
920bf0f 
Does not seem to work so commented out for now.
Trying to solve #25
danielhollas added a commit that referenced this issue Dec 18, 2020
@danielhollas
WIP: Attempt for better initialize GLE
28480f4 
Does not seem to work so commented out for now.
Trying to solve #25
@danielhollas danielhollas removed their assignment Jul 19, 2022
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