mirror of https://gitlab.com/QEF/q-e.git
213 lines
8.5 KiB
Plaintext
213 lines
8.5 KiB
Plaintext
TODO LIST - December 2007
|
|
|
|
TO BE DONE BEFORE THE 4.0 VERSION (to be released hopefully soon)
|
|
|
|
- License: update copyright notice in the header of all files
|
|
- Web: move download and PP page from pwscf.org to quantum-espresso.org;
|
|
move Tutorial and Examples from wiki into Learn page;
|
|
find a way to extract the User Guide and other info from wiki
|
|
into a printable format (pdf or html);
|
|
advertise the forthcoming release
|
|
- Doc: write reference paper for q-e
|
|
- Doc: move the contents of the various README and most of the contents
|
|
of the Doc/ directory from CVS into wiki
|
|
- Doc: add benchmarks suite and results
|
|
- Code: PAW, including PAWsets (Lorenzo-SdG)
|
|
- Code: GIPAW (Paris-Davide)
|
|
- Code: electron-phonon (Paris 2)?
|
|
- Code: other "external" contributions to Q-E: Wannier, Want, SAX, ...
|
|
- Contrib: QHA + projected phonon DOS codes (Eyvaz)
|
|
- Contrib: band plotting (Jonathan)
|
|
- Bug: xcrysden doesn't read any longer some output files
|
|
- Bug: more problems in electric fields/Berry phase noticed by David V.
|
|
- UPF: update UPF format to allow hack-free inclusion of spin-orbit/GIPAW/PAW
|
|
- Bin: should we make a few binary distributions?
|
|
- Mac OS-X 10.4 Intel
|
|
- Linux Intel 32bit serial
|
|
- Linux Intel/AMD 64bit serial
|
|
|
|
Postponed:
|
|
- Code: corrections for charged/isolated systems (Ismaila-Nicola)
|
|
- Contrib: metaGGA atomic code (Yosuke-needs work)
|
|
- Contrib: math parser (Javier-license problem)
|
|
|
|
CVS/INSTALLATION/PORTING
|
|
|
|
- restructuring of the CVS repository, dividing it into "base libs",
|
|
"base QE", additional packages - release.sh is clumsy, simplify
|
|
- remove obsolete stuff from install/
|
|
- put misc scripts into a Utils/ subdirectory
|
|
|
|
COMMON
|
|
|
|
- use qexml for xml file processing so that a single, easily
|
|
exportable routine, is used everywhere. Requires some though
|
|
on how to deal with parallelism without filling qexml with
|
|
parallel stuff
|
|
|
|
- pseudopotentials: support new format (xml) if/when ready
|
|
add default cutoff values as well as radii of augmented charge
|
|
in pseudopotential files
|
|
|
|
- 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 ps/fs (both in input and in output)
|
|
|
|
- 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
|
|
|
|
- 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. Why is the real-space
|
|
approach not working well with rrkjus PP?
|
|
|
|
- It would be nice to merge "cell_base_init" from CPV to PW,
|
|
and also "cellmd" module of PW into "cell_base" of CPV
|
|
|
|
- there should be a single function or routine for periodic boundary
|
|
conditions (i.e. bringing all atoms inside the unit cell)
|
|
|
|
PW
|
|
|
|
- inversion symmetry should allow real hamiltonian and wavefunctions (Dario)
|
|
|
|
- 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
|
|
|
|
- atomic coordinates should be read from file and only optionally
|
|
from input in non-scf calculations: the present method is error-prone
|
|
|
|
- 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
|
|
|
|
- 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)
|
|
|
|
- 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
|
|
|
|
- Move to a xml-based format for the dynamical matrix files
|
|
|
|
- pwtools: add example of a plot of phonon dispersions
|
|
Fix fqha.f90
|
|
|
|
PH, D3, Gamma
|
|
|
|
- Phonon restart is unreliable. In addition to making it more reliable,
|
|
we need to make the calculation of each mode independent and the
|
|
respective results independently restorable, so that execution on the
|
|
grid is straightforward and at least partial restart safe in all cases
|
|
|
|
- replace static npertx with dynamical npert
|
|
|
|
- C(R) might be calculated at the end of a dispersion run
|
|
|
|
- any possibility to merge the various solve_* ?
|
|
|
|
- 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)
|
|
|
|
- the calculation of P_c x|\psi> should be cleanup up and extracted
|
|
from phonon, since it may be used for other calculations as well
|
|
(TDDFT, photoemission cross sections, etc)
|
|
|
|
- spin-polarized BLYP not implemented
|
|
|
|
DOCUMENTATION
|
|
|
|
- complete move to wiki-based documentation
|
|
|
|
- single source (xml?) for text file, GUI help file, user guide
|
|
|
|
CP/FPMD:
|
|
|
|
- Proposals from Princeton:
|
|
* default set up for molecular calculations
|
|
* default choice for spin restricted and spin unrestricted configurations
|
|
for neutral systems (maybe already there?)
|
|
* 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
|
|
* automatic box grid for USPP from radii of augmented charge
|
|
* 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
|
|
|