mirror of https://gitlab.com/QEF/q-e.git
207 lines
7.4 KiB
Plaintext
207 lines
7.4 KiB
Plaintext
TODO LIST - November 2006
|
|
|
|
BUGS TO EXAMINE
|
|
|
|
- Zr pp buggy?
|
|
- strange empty states with C blyp ?
|
|
- O pseudopotentials?
|
|
- Zval is wrong for pseudopotentials generated on a ionic
|
|
configuration, when semicore states are in the valence
|
|
- discrepancies between spin-unpolarized and spin=0 spin-polarized
|
|
results with gradient corrections
|
|
|
|
INSTALLATION/PORTING
|
|
|
|
- add support for more Nec's
|
|
- remove install/
|
|
- put misc scripts into a Utils/ subdirectory
|
|
- release.sh is clumsy, simplify
|
|
- some machines do not allow to open more than 32000 directories:
|
|
this sets a limit to the numbe of k-points (AdC)
|
|
|
|
COMMON
|
|
|
|
- uniform and clear values for constants in Modules/constants.f90
|
|
(almost finished)
|
|
|
|
- check whether license is written in the header of the file
|
|
|
|
- pseudopotentials: support new format (XML) if/when ready
|
|
|
|
- adding/removing/modifying input variables is too complex
|
|
Why are some checks on input variables performed in read_namelist,
|
|
while others apparently similar are in */input.f90?
|
|
|
|
- time steps in fs (both in input and in output)
|
|
|
|
- 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
|
|
|
|
- merge spherical harmonics between CP-PW and FPMD
|
|
merge integration routines, random number generators
|
|
|
|
- spherical bessel functions: only one function calculating dj_l/dx
|
|
j_l with l=-1 should not be needed
|
|
|
|
- error is in flib/ but requires modules: not a good solution,
|
|
things in flib/ should not use modules except maybe kinds
|
|
and other very low level modules
|
|
- too many confusing error messages are still around
|
|
|
|
- replace calls to level-1 blas copy, scal, axpy, with f90 syntax
|
|
|
|
- CP "small boxes" vs PW "real-space" approach
|
|
|
|
PW
|
|
|
|
- real matrices with inversion symmetry (Dario)
|
|
- Add option to prevent writing the final file (Dario)
|
|
|
|
- Add option to avoid reading/writing wfc all the time,
|
|
keep everything in memory
|
|
|
|
- nscf calculations are slow. There must be a way to
|
|
make a better usage of the available information
|
|
from the scf calculation: wavefunctions are just
|
|
discarded. Same for phonon calculation: it shouldn't
|
|
be needed to recalculate everything almost from scratch
|
|
at each different q-points
|
|
|
|
- DIIS still doesn't work!
|
|
|
|
- Fermi-Dirac: pass T instead of "broadening", make it possible
|
|
to use it on top of smearing for free-energy calculations
|
|
|
|
- add possibility to read atomic positions from file
|
|
|
|
- Use more standard choices for crystal axis (if any)
|
|
|
|
- make hpsi/spsi/newd/addusdens/CG/DIIS faster
|
|
- remove complex factor i**l from beta fct and q(r) (preliminary)
|
|
- shift structure factor from beta to psi when computing becp (reduce memory)
|
|
- use real BLAS routine instead of COMPLEX one in hpsi/spsi
|
|
(at least 2 times faster).
|
|
- use only half of the G's when computing real integrals (2 times faster)
|
|
- seek for CG and DIIS algoritms that only use (H-eS)|psi> and not
|
|
the two vector separately ... compute it in one single call. (this way
|
|
S|psi> is inexpensive)
|
|
|
|
- output should be more informative and less confused
|
|
the printout with UPF PP is incomplete or misleading (lloc=0)
|
|
|
|
- write explicitly and unambiguosly the units of output quantities
|
|
and also what are exactly the output quantites!
|
|
|
|
- some symmetry-related routines such as sgama are too complex
|
|
Verify that a group is a group (call multable again in sgama)
|
|
|
|
Low priority:
|
|
|
|
- add traceback in error (error_handler module)
|
|
|
|
POSTPROCESSING
|
|
|
|
- complete postprocessing in Gamma case (only average missing),
|
|
and with CP/FPMD data
|
|
|
|
- stm_wfc_matching not working
|
|
|
|
- the dynamical matrix written by the phonon code does not contain
|
|
the information on lattice basis vectors if ibrav=0.
|
|
As a consequence most postprocessing codes will not work.
|
|
The file format should be reconsidered: XML ?
|
|
|
|
- chdens in parallel execution
|
|
|
|
- pwtools: add example of a plot of phonon dispersions
|
|
Fix fqha.f90
|
|
|
|
PH, D3, Gamma
|
|
|
|
- use charge mixing instead of potential mixing
|
|
|
|
- move all phonon-specific stuff (symmetry etc) from pw into phonon
|
|
|
|
- clean up the logic of symmetry: there shouldn't be any longer the
|
|
present confusion on whose symmetries we are dealing with. We should
|
|
either keep unchanged the crystal symmetries and use indices to
|
|
locate symmetries of the small group of q, or keep different copies
|
|
for the symmetries of the crystal and of the small group of q
|
|
|
|
- same input for Gamma and PH
|
|
|
|
- replace "use pwcom" into more "use" statements
|
|
|
|
- stop with 'prefix.EXIT' and restart (PH now has it; D3 & Gamma do not
|
|
have any infrastructure for stopping like this)
|
|
|
|
|
|
DOCUMENTATION
|
|
|
|
- move to wiki-based documentation
|
|
|
|
- update documentation for file format
|
|
|
|
- single source (xml?) for text file, GUI help file, user guide
|
|
(Tone?)
|
|
|
|
- better automated testing procedure, quick and distinct from examples!
|
|
|
|
- add some benchmarks
|
|
|
|
CP/FPMD:
|
|
|
|
- PWGui for CP/FPMD?
|
|
|
|
- reduce usage of nonscalable static and dynamical memory:
|
|
qfunc, qrad, uspp, etc
|
|
|
|
- check on small box size
|
|
|
|
- Proposals from Princeton:
|
|
* just one name for CP and FPMD
|
|
* default set up for molecular calculations
|
|
* default cutoff values as well as radii of augmented charge
|
|
from pseudopotential files
|
|
* default choice for spin restricted and spin unrestricted configurations
|
|
for neutral systems (maybe already there?)
|
|
* automatic FFT grids from cutoff
|
|
* automatic box grid for USPP from radii of augmented charge
|
|
* default values for emass(emass=300), for dt (dt=7), for preconditioning
|
|
cutoff (3)
|
|
* the code should consider a common error:
|
|
dt^2/emass too large does not allow ortho to converge
|
|
or cause energy to increase as time step evolve
|
|
* Electronic minimization: SD should be discouraged: use damp as default,
|
|
introduce an automatic default schedule, something as:
|
|
1st step sd followed by 5 steps with with damp= 0.8,
|
|
followed by 5 steps with damp=0.5,
|
|
followed by 10 steps with damp=0.3,
|
|
followed by 10 steps with damp=0.2,
|
|
followed by as many steps as necessary
|
|
to achieve the required convergence with damp=0.1
|
|
A max number of steps should be included to ensure program termination
|
|
The other option allowed should be conjugate gradients:
|
|
see Nicola - eventually it could become the default
|
|
* Ionic minimization: again SD should be discouraged
|
|
A default scheme for simultaneous damped dynamics should be given
|
|
(to be tested) for example: zero damp on ions and start with damp=0.5
|
|
on electrons to become then 0.1 or perhaps the values should be set
|
|
given the forces on the ions
|
|
When moving ions and electrons simultaneously an important parameter
|
|
is the ratio between electron and ion masses - For minimization it
|
|
is better to set up all the ion masses equal - A default value for
|
|
the ion masses (considering the defaults for emass and dt) is perhaps
|
|
10 AMU (we should do some test to see if 20 AMU is s a safer value)
|
|
* Default values for randomization should be given
|
|
amprp=0.1 is a decent value - amprp=0.01 is too small
|
|
* Car-Parrinello dynamics: the proper masses for the ions, an optimal value
|
|
for emass and dt should be set up by the code, based on the smaller atomic
|
|
mass and the default value used in the minimizationi
|
|
e.g. Amass_default=10 AMU. If the minimum physical AMASS is 20 then
|
|
dt=sqrt(2) dt_default and emass should be increased so to keep
|
|
emass^2/dt constant
|
|
* defaults for the Nose thermostat
|
|
|