2003-04-07 20:55:29 +08:00
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TODO LIST - 7 Apr 2003
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2003-04-04 22:36:00 +08:00
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INSTALLATION
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2003-04-07 20:55:29 +08:00
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- compile fftw by default for PW and CP as well
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2003-04-04 22:36:00 +08:00
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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 diagonalization routines, use parallel diag everywhere
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- start merge of input routines
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- merge spherical harmonics, bessel, integration routines, etc
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- variable declarations : real(kind=DP) etc everywhere
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- real vs dreal, cmplx vs dcmplx, dfloat etc
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PW
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2003-04-07 20:55:29 +08:00
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- wavefunctions should be dimensioned nbnd, not nbndx
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2003-04-04 22:36:00 +08:00
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- bfgs, md : atomic positions should be written in the same
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format as they are read (but this should not spoil scripts
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that extract coordinates from output file)
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2003-04-07 20:55:29 +08:00
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- remove analytical PPs and related variables
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2003-04-04 22:36:00 +08:00
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2003-04-07 20:55:29 +08:00
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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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2003-04-04 22:36:00 +08:00
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- remove potential mixing, save and start from rho instead of V
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- remove all calls to setv and to blas copy, scal
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- save rho and/or V in G-space instead of R-space
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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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- read a, b, c, cosab, cosbc, cosac instead of celldm
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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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- memory estimator tool, or memory report
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2003-04-07 20:55:29 +08:00
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- ultrasoft PP: newd and addusdens are too slow
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2003-04-04 22:36:00 +08:00
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POSTPROCESSING
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- bands.x must either be finished or removed
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- postprocessing in the parallel case and with new_punch
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must be verified
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- stm in non-scf calculations to be verified
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2003-04-07 20:55:29 +08:00
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- add more scripts that process output files
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2003-04-04 22:36:00 +08:00
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- dos, projected dos, etc: input data should be more uniform
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PH
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- Tone: ntyp in input needed for phonon GUI ?
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2003-04-07 20:55:29 +08:00
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- better algorithm for electron-phonon (Malgorzata)
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2003-04-04 22:36:00 +08:00
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DOCUMENTATION
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- expand, update, verify, etc
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2003-04-07 20:55:29 +08:00
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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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2003-04-04 22:36:00 +08:00
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- add a list of FAQ, or AAQ (Already Answered Questions)
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CPV:
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- find reason for differences in empty states between CP and PW
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with ultrasoft pps and box grids. If it is a bug, it is serious.
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- check on input ipp and pp type. Even better: remove ipp
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2003-04-07 20:55:29 +08:00
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(leave either UPF or old-format Vanderbilt)
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2003-04-04 22:36:00 +08:00
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- remove eispack routines, replace with lapack or parallel diag
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- remove all calls to zero and to blas copy, scal
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