mirror of https://gitlab.com/QEF/q-e.git
179 lines
6.4 KiB
Plaintext
179 lines
6.4 KiB
Plaintext
TODO LIST - 27 Aug 2004
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(does not include new developments!)
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INSTALLATION/PORTING
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- expand 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 should be the same!!!
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- fix shift in total energy between CP, FPMD and PW
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for charged systems.
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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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- clean up intrinsic functions mess:
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real, dreal, float, dfloat, dble
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cmplx, dcmplx
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conjg, dconjg
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imag, aimag, dimag
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with and without preprocessing!
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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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- restart file compatibility between PW and CP/FPMD
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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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and also what are exactly the output quantites!
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POSTPROCESSING
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- complete postprocessing in Gamma case
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- postprocessing with CP/FPMD
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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, Raman
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- simplified phonon dispersion: phonon might read the same input as PWi
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and read specific input data in the &phonon namelist
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- same input for Gamma and PH; Gamma output compatible with Raman
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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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CP/FPMD:
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- CP: check on small box size
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- CP: the output is horrible
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- Documentation needs serious improvements
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- Proposals from Princeton:
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* just one name for CP and FPMD
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* default set up for molecular calculations
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* default cutoff values as well as radii of augmented charge
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from pseudopotential files
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* default choice for spin restricted and spin unrestricted configurations
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for neutral systems (maybe already there?)
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* automatic FFT grids from cutoff
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* automatic box grid for USPP from radii of augmented charge
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* default values for emass(emass=300), for dt (dt=7), for preconditioning
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cutoff (3)
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* the code should consider a common error:
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dt^2/emass too large does not allow ortho to converge
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or cause energy to increase as time step evolve
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* Electronic minimization: SD should be discouraged: use damp as default,
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introduce an automatic default schedule, something as:
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1st step sd followed by 5 steps with with damp= 0.8,
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followed by 5 steps with damp=0.5,
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followed by 10 steps with damp=0.3,
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followed by 10 steps with damp=0.2,
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followed by as many steps as necessary
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to achieve the required convergence with damp=0.1
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A max number of steps should be included to ensure program termination
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The other option allowed should be conjugate gradients:
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see Nicola - eventually it could become the default
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* Ionic minimization: again SD should be discouraged
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A default scheme for simultaneous damped dynamics should be given
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(to be tested) for example: zero damp on ions and start with damp=0.5
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on electrons to become then 0.1 or perhaps the values should be set
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given the forces on the ions
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When moving ions and electrons simultaneously an important parameter
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is the ratio between electron and ion masses - For minimization it
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is better to set up all the ion masses equal - A default value for
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the ion masses (considering the defaults for emass and dt) is perhaps
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10 AMU (we should do some test to see if 20 AMU is s a safer value)
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* Default values for randomization should be given
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amprp=0.1 is a decent value - amprp=0.01 is too small
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* Car-Parrinello dynamics: the proper masses for the ions, an optimal value
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for emass and dt should be set up by the code, based on the smaller atomic
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mass and the default value used in the minimizationi
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e.g. Amass_default=10 AMU. If the minimum physical AMASS is 20 then
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dt=sqrt(2) dt_default and emass should be increased so to keep
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emass^2/dt constant
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* defaults for the Nose thermostat, introduction of Nose' chains
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