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Set up Li2 example #297

Merged
merged 44 commits into from
Sep 6, 2024
Merged

Set up Li2 example #297

merged 44 commits into from
Sep 6, 2024

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siuwuncheung
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@siuwuncheung siuwuncheung commented Aug 8, 2024 •
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  • Add Li2 GTH potential case (-p 5 is a stacked Gaussian that we'll use in the paper, -p 6 is a copy of the definition of GTH potential in MGMOL)
  • Change some default values and add some comments for the variables.

@siuwuncheung
Add boundary condition switch
ff004a4
@siuwuncheung
Output eigenvalue absolute error
af1f38d
@siuwuncheung
Make eigenfunction sign in FOM and ROM consistent
861bcdb
@siuwuncheung
Clean up problems
e60ca5d
@siuwuncheung
Change Gaussian radius
c523237
@siuwuncheung
Change calculation of Gaussian width
333103d
@siuwuncheung
Slight changes in example command lines
0e1f903
@siuwuncheung
Change filenames
8239b14
@siuwuncheung
Remove TODO
157a2e9
@siuwuncheung
Astyle
6c7a0f8
@siuwuncheung
Change filenames. Change calculation of Gaussian width
8ab3481
@siuwuncheung
Slight changes to filenames
e2add1b
@siuwuncheung
Consistent sign over parameters and eigenvector ordering
8e17778
@siuwuncheung
Astyle
69812cf
@siuwuncheung
Fix visualization signs
958bd25
@siuwuncheung
Fix stream names
ec0d4c1
@siuwuncheung
Reset stream name
9e78052
@siuwuncheung
Reorganize reference mode sign logic
1e864d6
@siuwuncheung
Clean up
95d9533
@siuwuncheung
Change variable names
8760daf
@siuwuncheung
Warning meesages
1ebd1f2
@siuwuncheung
Astyle
91fba19
@siuwuncheung
Normalize
11d63b0
@siuwuncheung
Adjust Gaussian
a819f82
@siuwuncheung
Rename variables
b4fc1fd
@siuwuncheung
Remove verbose
88a9368
@siuwuncheung
Update example in header
60f0013
@siuwuncheung
Fix failing CI
4d0abab
@siuwuncheung
Updates
16fc913
@siuwuncheung
Fix verbose
a199925
@siuwuncheung siuwuncheung self-assigned this Aug 8, 2024
@siuwuncheung siuwuncheung added the WIP Work in progress label Aug 8, 2024
@siuwuncheung siuwuncheung added RFR Ready for review and removed WIP Work in progress labels Aug 29, 2024
@ckendrick ckendrick merged commit 6218f38 into master Sep 6, 2024
7 checks passed
@siuwuncheung siuwuncheung deleted the Li2_example branch October 29, 2024 16:14
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Reviewers

@chldkdtn chldkdtn chldkdtn approved these changes

@ckendrick ckendrick ckendrick approved these changes

@dreamer2368 dreamer2368 Awaiting requested review from dreamer2368

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@siuwuncheung siuwuncheung

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3 participants
@siuwuncheung @ckendrick @chldkdtn