mirror of https://gitlab.com/QEF/q-e.git
148 lines
4.0 KiB
Plaintext
148 lines
4.0 KiB
Plaintext
TODO LIST - 28 October 2003
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INSTALLATION/PORTING
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- configure
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- Linux Alpha ?
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- Make.irix ? SGI-SGI64-ORIGIN ?
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COMMON
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- fix shift in eigenvalues between CP/FPMD and PW
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The eigenvalues must be the same!!!
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- fix shift in total energy between CP, FPMD and PW
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for charged systems. Total energies for charged systems
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must be the same!!!
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- merge (standard) diagonalization routines
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use parallel diagonalization in CP and PW
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- file format unification must be finished
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- merge spherical harmonics, integration routines, etc
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spherical bessel: add routine directly calculating dj_l(x)/dx,
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verify limits x=>0, fix special cases x=>0 into the codes
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- variable declarations : real(kind=DP), or real(dbl), everywhere
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- real vs dreal, cmplx vs dcmplx, dfloat etc
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- Add code for NEB (Nudged Elastic Band)
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- Add interface for CASINO
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- calculation of <psi|exp(iGr)|psi'>
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- process numbering: 1 to nproc or 0 to nproc-1 ?
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PW
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- remove iswitch, replace with existing (minus_q, lscf)
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or new logical variables
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- the assignment of correct weigths to k-points must be done
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in a more general and less obscure way (needed for better
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support of noncolinear stuff)
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- maximize merge of PW with Gamma and noncolinear code
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- replace "use pwcom" into more "use" statement
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- add traceback in error (error_handler module)
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- remove analytical PPs and related variables
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- remove residual direct calls to MPI routines,
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use (or merge with) existing routines in mp.f90 instead
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- remove all calls to setv in PH and D3; all calls to zero and SSUM in
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CPV; calls to level-1 blas copy, scal
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- remove potential mixing, save and start from rho instead of V,
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at least for scf calculations. For non-scf calculations: we may
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still start from V, but the output file MUST include the scf rho,
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not a bogus rho as it may happen now
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- save rho and/or V in G-space instead of R-space
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check that what is read is sensible
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- remove old punch, use new punch, add possibility to save
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wavefunctions either 'distributed' or 'collected' in
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parallel execution (requires identifier in the first line
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of the file)
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- add possibility to read atomic positions from file
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- Use more standard choices for crystal axis
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- fix problem with j'_l(x)Y_lm(x) for x -> 0 and l=1
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- ultrasoft PP: import "small boxes" from CP ?
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- make hpsi/spsi/newd/addusdens/CG/DIIS faster
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- remove complex factor i**l from beta fct and q(r) (preliminary)
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- shift structure factor from beta to psi when computing becp (reduce memory)
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- use real BLAS routine instead of COMPLEX one in hpsi/spsi (at least 2 times
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faster).
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- use only half of the G's when computing real integrals (2 times faster)
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- seek for CG and DIIS algoritms that only use (H-eS)|psi> and not
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the two vector separately ... compute it in one single call. (this way
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S|psi> is inexpensive)
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- output should be more informative and less confused
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POSTPROCESSING
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- postprocessing/pwtools in the parallel case
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and with new_punch must be verified
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- stm_wfc_matching not working
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- add more scripts that process output files
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- dos, projected dos, etc: input data should be more uniform
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- the dynamical matrix written by the phonon code does not contain
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the information on lattice basis vectors if ibrav=0.
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As a consequence most postprocessing codes will not work
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PH
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- Tone: ntyp in input needed for phonon GUI ?
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- better algorithm for electron-phonon (Malgorzata)
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D3
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- does it work? no example available !
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DOCUMENTATION
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- examples for many features are missing
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examples should be quicker and easier to verify
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present examples are not very practical for testing
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- expand and update the manual; add a list of FAQ, or of already
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answered questions
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- complete the developer's (technical) guide
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FPMD:
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- Documentation is nonexistent
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CPV:
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- Documentation needs serious improvements
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- check on input ipp and pp type. Even better: remove ipp
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(leave either UPF or old-format Vanderbilt)
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- check on small box size
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- replace calls to zero, ssum, csum, blas copy, scal, with f90
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