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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2125 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2005-08-24 14:39:40 +00:00
parent 4652e9f60d
commit 0eef2856b1
1 changed files with 8 additions and 5 deletions

13
TODO
View File

@ -1,4 +1,4 @@
TODO LIST - 7 june 2005
TODO LIST - 24 aug 2005
BUGS TO EXAMINE
@ -33,6 +33,8 @@ COMMON
- data files: What is exactly the status of file compatibility
between PW and CP/FPMD?
- better-structured (easily parsable) output format: XML?
- fix shift in eigenvalues between CP/FPMD and PW
The eigenvalues should be the same
Total energies for charged systems should also be the same
@ -110,8 +112,7 @@ PH, D3, Gamma, Raman
- use charge mixing instead of potential mixing
- finish simplification of phonon dispersion calculation:
move all phonon-specific stuff (symmetry etc) from pw into phonon
- move all phonon-specific stuff (symmetry etc) from pw into phonon
- same input for Gamma and PH
@ -124,8 +125,10 @@ DOCUMENTATION
- single source (xml?) for text file, GUI help file, user guide
(Tone?)
- examples for some features (notably variable cell) still missing
automated testing procedure: how to deal with numerical differences?
- examples for some features (e.g. variable cell, many postprocessings)
still missing
- automated testing procedure
- expand and update the manual; add a list of FAQ, or of already
answered questions