mirror of https://gitlab.com/QEF/q-e.git
124 lines
3.6 KiB
Plaintext
124 lines
3.6 KiB
Plaintext
TODO LIST - 2 Jul 2004
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(does not include new developments!)
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INSTALLATION/PORTING
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- expand new configure to cover as many configurations as possible
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- too many options for SGI machines
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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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- merge spherical harmonics between CP-PW and FPMD
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merge integration routines, random number generators
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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, float vs dble, etc
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- error is in flib/ but requires modules: not a good solution,
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things in flib/ should not use modules except maybe kinds
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- replace calls to level-1 blas copy, scal, axpy, with f90 syntax
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- cleanup and merge of routines reading and processing PPs;
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merge uspp-related stuff ("small box") of CP into PW
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PW
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- cleanup of parallel stuff: removal of old-style variables
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- remove iswitch, replace with existing (minus_q, lscf)
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or new logical variables
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- maximize merge of colinear (PW) and with noncolinear (PWNC) code
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- add traceback in error (error_handler module)
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- remove potential mixing, save and start from rho instead of V,
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at least for scf calculations. Requires fixing the noncolinear
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and electric-field cases. 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 makes sense
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- extend to CP/FPMD possibility to save wavefunctions either
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'distributed' or 'collected' in parallel execution
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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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- 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
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(at least 2 times 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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the printout with UPF PP is incomplete or misleading (lloc=0)
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- write explicitly and unambiguosly the units of output quantities
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POSTPROCESSING
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- complete postprocessing in Gamma case
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- stm_wfc_matching not working
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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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- reconstruction of all-electron wavefunctions
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PH, D3, Gamma
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- better algorithm for electron-phonon (Malgorzata?)
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- replace "use pwcom" into more "use" statements
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DOCUMENTATION
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- examples for some features are still missing
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automated testing procedure: how to deal with numerical differences?
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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 small box size
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- the output is horrible
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