mirror of https://gitlab.com/QEF/q-e.git
129 lines
3.3 KiB
Plaintext
129 lines
3.3 KiB
Plaintext
TODO LIST - 13 June 2003
|
|
|
|
INSTALLATION
|
|
|
|
- Linux Alpha ?
|
|
- Make.irix ? SGI-SGI64-ORIGIN ?
|
|
|
|
COMMON
|
|
|
|
- fix shift in eigenvalues between CP/FPMD and PW
|
|
The eigenvalues must be the same!!!
|
|
|
|
- fix shift in total energy between CP, FPMD and PW
|
|
for charged systems. Total energies for charged systems
|
|
must be the same!!!
|
|
|
|
- merge (standard) diagonalization routines
|
|
use parallel diagonalization in CP and PW
|
|
|
|
- file format unification must be finished
|
|
|
|
- start merge of input routines
|
|
|
|
- merge spherical harmonics, integration routines, etc
|
|
|
|
- variable declarations : real(kind=DP), or real(dbl), everywhere
|
|
|
|
- real vs dreal, cmplx vs dcmplx, dfloat etc
|
|
|
|
- Nudged Elastic Band
|
|
|
|
- process numbering: 1 to nproc or 0 to nproc-1 ?
|
|
|
|
PW
|
|
|
|
- replace "use pwcom" into more "use" statement
|
|
|
|
- add traceback in error (error_handler module)
|
|
|
|
- bfgs, md : atomic positions should be written in the same
|
|
format as they are read (but this should not spoil scripts
|
|
that extract coordinates from output file)
|
|
|
|
- remove analytical PPs and related variables
|
|
|
|
- remove residual direct calls to MPI routines,
|
|
use (or merge with) existing routines in mp.f90 instead
|
|
|
|
- remove potential mixing, save and start from rho instead of V
|
|
|
|
- remove all calls to setv and to blas copy, scal
|
|
|
|
- save rho and/or V in G-space instead of R-space
|
|
check that what is read is sensible
|
|
|
|
- remove old punch, use new punch, add possibility to save
|
|
wavefunctions either 'distributed' or 'collected' in
|
|
parallel execution (requires identifier in the first line
|
|
of the file)
|
|
|
|
- add possibility to read atomic positions from file
|
|
|
|
- read a, b, c, cosab, cosbc, cosac instead of celldm
|
|
Use more standard choices for crystal axis
|
|
|
|
- fix problem with j'_l(x)Y_lm(x) for x -> 0 and l=1
|
|
|
|
- ultrasoft PP: import "small boxes" from CP ?
|
|
|
|
- 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
|
|
|
|
POSTPROCESSING
|
|
|
|
- bands.x must either be finished or removed
|
|
|
|
- postprocessing/pwtools in the parallel case
|
|
and with new_punch must be verified
|
|
|
|
- stm in non-scf calculations to be verified
|
|
|
|
- add more scripts that process output files
|
|
|
|
- dos, projected dos, etc: input data should be more uniform
|
|
|
|
PH
|
|
|
|
- Tone: ntyp in input needed for phonon GUI ?
|
|
|
|
- better algorithm for electron-phonon (Malgorzata)
|
|
|
|
DOCUMENTATION
|
|
|
|
- examples for many features are missing
|
|
examples should be quicker and easier to verify
|
|
|
|
- expand and update the manual; add a list of FAQ, or of already
|
|
answered questions
|
|
|
|
- add a developer's guide
|
|
|
|
FPMD:
|
|
|
|
- Documentation is nonexistent
|
|
|
|
- version number
|
|
|
|
CPV:
|
|
|
|
- Documentation needs serious improvements
|
|
|
|
- check on input ipp and pp type. Even better: remove ipp
|
|
(leave either UPF or old-format Vanderbilt)
|
|
|
|
- check on small box size
|
|
|
|
- replace calls to zero, ssum, csum, blas copy, scal, with f90
|
|
|
|
- version number
|