mirror of https://gitlab.com/QEF/q-e.git
Minor updates to documentation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12318 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
parent
03f584e114
commit
719524eab9
|
@ -2246,6 +2246,10 @@ GIPAW http://qeforge.qe-forge.org/svn/qe-gipaw/trunk
|
|||
\section{Using git}
|
||||
\label{Sec:git}
|
||||
|
||||
The following links conatin an introduction to \texttt{git}:\\
|
||||
https://git-scm.com/book/en/v2/Getting-Started-Git-Basics\\
|
||||
https://git-scm.com/course/svn.html
|
||||
|
||||
\section{Bibliography}
|
||||
|
||||
Fortran books:
|
||||
|
|
63
TODO
63
TODO
|
@ -1,35 +1,31 @@
|
|||
|
||||
TODO (datafile & High throughput & reproducibility specific) - Jan 2016
|
||||
TODO (datafile & High throughput & reproducibility specific) - April 2016
|
||||
|
||||
0) XML input: can it be improved?
|
||||
1) XML input in AIDA (what do we need to have these two working in harmony?)
|
||||
2) Datafile recording _all_ input info for reproducibility (some format decisions have to be made here)
|
||||
3) Storing make.sys ? Does it make sense?
|
||||
3) Storing make.sys ? WanT trick is implemented in configure.
|
||||
4) Run time writing strategies at each scf step (do we really want this? can a new,optional "scf_history" file suffice? like bfgs history?)
|
||||
5) Datafile writing strategies for (vc)relax/md (data-file.0.xml 1.xml ...? giving the option to have the first and the last only)
|
||||
6) Finally, writing the output data in the datafile, fixing the redundant or missing pieces, and changing the language a bit so an outsider too can understand the content without too much suffering.
|
||||
7) or better, writing a documentation for the tags used...
|
||||
|
||||
TODO LIST - May 2014
|
||||
TODO LIST
|
||||
|
||||
0) Suspected bugs/problems:
|
||||
0.1 something happened to elf calculation between 4.1 to 4.2
|
||||
0.2 nstep ignored in vc-relax and other cases
|
||||
0.3 wf_collect and phonons on the grid + unneeded scf calculations
|
||||
0.4 phonon restart should not recalculate the entire initialization
|
||||
0.5 Small energy differences between PW and CP - maybe PP-related,
|
||||
0.2 wf_collect and phonons on the grid + unneeded scf calculations
|
||||
0.3 phonon restart should not recalculate the entire initialization
|
||||
0.4 Small energy differences between PW and CP - maybe PP-related,
|
||||
but might also be a problem of Ewald calculation in CP ("raggio"?)
|
||||
0.6 Numerical instabilities with: BLYP; TPSS; noncollinear GGA; LDA+U
|
||||
0.7 Strange numbers from phonon code in some specific cases
|
||||
0.8 tqr results are "noisy"
|
||||
0.9 ntg + nbgrp incompatibility in at least one case
|
||||
0.5 Numerical instabilities with: BLYP; TPSS; noncollinear GGA; LDA+U
|
||||
0.6 Strange numbers from phonon code in some specific cases
|
||||
0.7 XDM does not work with task groups
|
||||
0.8 Bands with DFT+U should read U from data file, not from input
|
||||
1.0 "S matrix not positive definite"
|
||||
|
||||
1) Organization
|
||||
1.0 Binary packages
|
||||
1.0.0 Debian compatibility:
|
||||
- one directory per package (notable offender: PHonon/PlotPhon/QHA.
|
||||
Move PlotPhon and QHA into PHonon or make separate packages?)
|
||||
- directory name and tarball name should be the same
|
||||
- No Java binaries (ColorCalculator)
|
||||
1.3 svn/packaging:
|
||||
|
@ -39,11 +35,6 @@ TODO LIST - May 2014
|
|||
1.4.1 Send monthly reminder? possibly with netiquette
|
||||
1.4.2 move to forums?
|
||||
1.7 Testing
|
||||
1.7.1 The automated tests should be moved to a machine that can
|
||||
send e-mail to q-e-commits
|
||||
1.7.2 The automated tests should be performed only when something has
|
||||
actually changed, for executables that have actually changed.
|
||||
The current mechanism is way too rough.
|
||||
1.7.3 Many functionalities are still untested and there is not even an
|
||||
example. PP/ is a notable offender: there are a lot of possible
|
||||
calculations, most of which are never tested. Other untested
|
||||
|
@ -58,16 +49,7 @@ TODO LIST - May 2014
|
|||
|
||||
3) Pseudopotentials
|
||||
|
||||
3.1 Set up standard tests for all PPs
|
||||
3.3 Implement OEP PPs
|
||||
3.4 Standard recipe for generating reasonable PPs:
|
||||
- Set of prescriptions for generation
|
||||
- Criteria for portability
|
||||
- Update PP table with PPs that follow the recipe
|
||||
3.5 Extend documentation in pseudo-gen.tex to the case of USPP
|
||||
(eventually to PAW)
|
||||
3.6 Add default cutoff values as well as radii of augmented charge
|
||||
in pseudopotential files (they are present in recent PP only)
|
||||
3.3 Implement OEP PPs?
|
||||
3.7 The intermediate hard NCPP is useless for PAW and should not be
|
||||
done when generating a PAW set
|
||||
3.8 Finish merge of Meta-GGA (TPSS) code into atomic code
|
||||
|
@ -86,24 +68,17 @@ TODO LIST - May 2014
|
|||
to exx, using coulomb_vcut trick.
|
||||
|
||||
4.1 New developments to be added (sooner or later):
|
||||
4.1.1 new xml input/output
|
||||
4.1.2 XMCD in XSpectra
|
||||
4.1.3 Genetic Algorithm
|
||||
4.1.4 LDA+U with Wannier functions
|
||||
4.1.5 EPW (electron-phonon with Wannier stuff): released,
|
||||
has to be aligned with current version
|
||||
4.1.6 Converse NMR
|
||||
4.1.7 QM-MM with MPI
|
||||
4.1.8 Wannier-based exact-exchange in CP (available)
|
||||
|
||||
4.2 Small new developments, desirable or to be added:
|
||||
4.2.0 Fermi energy in insulators (tetrahedron method) should either be
|
||||
at the top of the valence band or in the middle of the gap; now
|
||||
it is sometimes at the bottom of the conduction band (Eduardo)
|
||||
4.2.1 configure issues:
|
||||
- ifort+acml
|
||||
- ifort+mkl+scalapack troubles
|
||||
- add search for -lfftw3xf_intel
|
||||
- use environment variables MKL_* if available;
|
||||
guess MKL_ROOT otherwise, use it consistently
|
||||
4.2.2 constraints should be implemented in all cases;
|
||||
a check should be added if constraints break the symmetry
|
||||
4.2.3 inversion symmetry should allow real hamiltonian and wavefunctions
|
||||
|
@ -177,7 +152,6 @@ TODO LIST - May 2014
|
|||
- seek for CG and DIIS algoritms that only use (H-eS)|psi>
|
||||
and not the two vector separately ... compute it in one single
|
||||
call. In this way S|psi> is inexpensive
|
||||
4.3.2 Try the new "Density-Matrix-Based" diagonalization algorithm
|
||||
4.3.3 PH: use charge mixing instead of potential mixing
|
||||
4.3.4 D3: verify status of parallelization, clean it up if needed
|
||||
|
||||
|
@ -225,7 +199,6 @@ TODO LIST - May 2014
|
|||
4.4.9 too many confusing error messages are still around
|
||||
4.4.10 Output should be more informative and less confused, better
|
||||
structured, and ready for automatic reading (.e.g by xcrysden)
|
||||
4.4.11 any possibility to merge the various solve_* in PH ?
|
||||
4.4.12 Replace "use pwcom" with more "use" statements
|
||||
4.4.13 Move all plots requiring Fourier (or real-space) interpolation
|
||||
into pawplot.x, leaving in pp.x only gaussian cube and 3d xsf
|
||||
|
@ -259,10 +232,6 @@ TODO LIST - May 2014
|
|||
4.5.6 epsilon.x should be extended at least to have the nonlocal
|
||||
contribution included; there should be a pointer in the
|
||||
documentation explaining how to make a better calculation.
|
||||
4.5.7 There should be a check on the FFT grid preventing a bad
|
||||
choice of Nr1,Nr2,Nr3 (e.g. different Nr for axis of the
|
||||
same length or even worse related by symmetry): this is a
|
||||
frequent source of trouble with electron-phonon calculations
|
||||
4.5.8 Still a few quirks with the atomic coordinate parser, if
|
||||
DOS characters or tabulators are present (Lorenzo)
|
||||
4.5.9 Spin-polarized cases: input is clumsy, confusing, error-prone;
|
||||
|
@ -287,12 +256,6 @@ TODO LIST - May 2014
|
|||
5.4 Some inconsistencies between PW and CP in the xml file format
|
||||
(and inconsistencies with the documentation). Also: CP should
|
||||
behave like PW and create a directory if not existent
|
||||
5.5 XML files:
|
||||
1) removal of obsolete variables,
|
||||
2) addition of variables that should be present,
|
||||
3) possibility to reduce the number of files and directories
|
||||
(hardcoded limit, more kpoints per directory, would replace
|
||||
and extend lkpoint_dir)
|
||||
5.6 There should be a lock mechanism that prevents people from
|
||||
overwriting files of running processes. Should be done with
|
||||
care, or else every time a code crashes will make the following
|
||||
|
|
Loading…
Reference in New Issue