mirror of https://gitlab.com/QEF/q-e.git
648 lines
25 KiB
C++
648 lines
25 KiB
C++
See file ChangeLog.old for changes after aug. 2004
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24-jul-04 few changes in module usage, sort of workaround for ifc 7.1 (CC)
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23-jul-04 inputs for string dynamics merged to CP input
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very preliminary sort of manual for FPMD/CP codes (CC)
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19-jul-04 - further merging of low level subroutine between FPMD and CP
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( cell_move in Module/cell_base.f90 )
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- More input parameters check in Module/read_namelists
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- For CP, restart file is saved in working directory like in FPMD
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and not in output_dir where MD data are saved, this is because
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usually one keep MD trajectories in home dir.
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- added pseudopotential for wannier dynamics example
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- added Wannier postprocessing (from Manu Sharma )
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- fixed a small bug for FPMD and 'diis' electron dynamics (CC)
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15-jul-04 added module cp_mass (for car-parrinello electronic mass)
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cpr.f90: lot of staff moved to subroutines (CC)
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10-jul-04 Reference to nonexistent subroutines or variables removed
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from newly added code. Tabulators removed (PG).
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07-jul-04 New kind of calculation cp-wf added - varius fix for CP with
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wannier functions, Now I'm able to run Sharma examples,
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but the code is still not fully tested.
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Fix in readpp for pseudo different from UPF (CC)
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29-jun-04 Added to CPV the string dynamics as implemented by Yosuke
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(not fully tested yet) (CC)
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12-Jun-04 deeq and dvan merged with those in uspp.f90
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ipp temporarily moved from module ions_base to cvan (PG)
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02-Jun-04 oops, deeq and dvan are complex in uspp.f90, real in CP...
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To be fixed; for the time being, deeq and dvan not merged (PG)
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01-Jun-04 deeq, betae merged with deeq, vkb in PW; order of indices
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in deeq and rhovan made compatible with order in PW (PG)
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31-May-04 More USPP_related variables moved to Modules/uspp.f90
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Note that nhx => nhm for consistency with other names
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(those ending in x are static dimensioning)
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Parameter ipp no longer needed on input (still used internally):
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PP type assumed following the same logic as in PWscf (PG)
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26-may-04 Most variables in module ncprm have been moved to a new module
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uspp_param, shared between PW and CP (in file Modules/uspp.f90)
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Remaining variables in ncprm moved to new module qrl_mod (PG)
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28-apr-04 PP cleanup and merge: module "atom", common with PW,
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replaces "atomic_wfc" and part of "ncprm",
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ifpcor => nlcc, rscore => rho_atc as in PW
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27-apr-04 PP cleanup and merge: vloc_at is v(r), not r*v(r)
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26-apr-04 PP cleanup and merge: rucore => vloc_at
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23-apr-04 PP cleanup and merge: mmaxx => ndmx
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22-apr-04 Same logic (or lack of it) for DFT used as in PW
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21-apr-04 Derivatives of ylm merged, variable cell works again
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(maybe). Indices of gx and gxb reversed, cleanup (PG)
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L=3 sort of implemented (untested). ng0 => gstart (PG)
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19-apr-04 Next step in USPP harmonization: aainit, spherical
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harmonics merged - derivatives of ylm NOT YET,
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variable cell NOT WORKING (PG)
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13-apr-04 First step in USPP harmonization: lx, lqx => lqmax,
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lix => lmaxx+1, variables in module "uspp.f90", common
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with PW, used (merge of aainit not yet done)
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invmat3 moved to flib/ and merged with invmat of PW
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Misc: dfloat => dble (PG)
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29-mar-04 Various cleanup and code harmonization:
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date_and_tim moved to flib and used by all code,
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tictac substituted by start_clock/stop_clock
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celldm/alat/at input parameters in FPMD/CP read
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and set as in PW . (CC)
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15-mar-04 Almost all neb routines moved to Modules (CC)
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New module check_stop used by all codes
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to check for exit conditions ( maximum time
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or EXIT file ) (CC)
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11-mar-04 NEB works for CP as well (CC)
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07-mar-04 Cleanup in CPV: no more SSUM and CSUM
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Modules/smallbox.f90 should work again
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26-feb-04 Martin Hilgeman, SGI:
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- support for the SGI Altix class of machines, with Intel Itanium2
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processors. These machines run Linux. Please find more information
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on http://www.sgi.com/servers/altix/. I have added an extra
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configure target named 'altix', as well as a '__ALTIX' pre-processor
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macro. The 'altix' target runs either serial or parallel with the
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SGI MPT MPI library, which is optimised for our low-latency,
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high-bandwidth NUMAflex interconnect which allows the use of shared
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memory.
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- modified Makeflags for the 'origin' target and added support for
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SCSL.
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- added support for 1-D, multiple 1-D and 3-D FFT routines from the
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SGI SCSL scientific library. SCSL is the successor of Complib (which
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is currently supported in CP). The two libraries have a different
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calling sequence.and the main advantage is that the same library is
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also supported (with the same calling sequence) on Altix systems. I
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have added a '__SCSL' macro for it and renamed the '__SGI' macro to
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'__COMPLIB' in 'Modules/fft_scalar.f90.
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- I also found a typo in 'CPV/cpr.f90', where all OPEN statements for
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external files had the same unit number. This bug was not in CP90
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v1.3.
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- I had to change the comment character in the scaLAPACK routines,
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because this was causing problems with the Intel Compilers. This
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isn't used anyway.
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25-feb-04 merging FPMD/CP added common subroutines (wave_steepest
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wave_verlet ) to advance wave_functions . FPMD friction
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parameter for electrons "gdelt" substituted with "frice"
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-------------------------------------------------------------------
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Date: 24 Feb 2004 Version: 2.0
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-------------------------------------------------------------------
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18-feb-04 Initial support for NEB and meta dynamics.
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I do not include NEB dynamics modules in this version,
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because I want to wait for common neb modules, to be built
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as soon as this version has been released (CC)
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17-feb-04 outdir added to the path of the output and restart files,
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pseudopotential reading moved out from cprmain subroutine (CC)
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16-feb-04 CPV has been "subroutinized" and is ready for NEB like dynamics.
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Note that iosys has been split into two subroutines:
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read_input_file and iosys.
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The first routine simply calls read_namelists and read_cards
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to read in the stdin, and does not perform any initialization.
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The second (iosys) does not read anythings but copies values
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from input_parameters to local variables.
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read_input_file is called from the new main program.
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iosys is called from the cprmain subroutine (the old main program).
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This is the scheme used in FPMD.
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i Deallocation statements added to CPV for neb like dynamics. (CC)
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09-nov-03 Unit 6 replaced by stdout (module io_global)
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Wavefunctions are in module wavefunction_module
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31-jul-03 Major input restructuring, now common with all codes
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01-jul-03 Variable-cell is working again (call to sph_bes fixed)
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25-jun-03 More merging of common routines (CC)
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19-may-03 some cleanup for occupancy and empty state calculation
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14-may-03 Bug: namelist &ions must be read in all cases
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Write charge density (if required) only at last step
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Documentation updated
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21-apr-03 fft restructuring (Carlo)
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Exch_corr: gradr not deallocated in some cases
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12-apr-03 rsg in ortho => rs
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27-feb-03 Misc. installation changes
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21-feb-03 "error" renamed to "errore", "rnd" to "rndx"
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bug in io_base fixed
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11-feb-03 pseudo_dir implemented
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10-feb-03 Some cleanup (ibrav, tau written at the end)
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support for intel compiler and linux re-added
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------------------------------------------------------------------
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First release
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------------------------------------------------------------------
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2-feb-03 Ultrasoft UPF bug fixed, more small changes related
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to cpv => cp
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1-feb-03 added check on dimension of pseudopotential arrays
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configure and example cpr.j fixed
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10-jan-03 "make tar" or "make dist" produces a tar.gz file with
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a source distribution - Make.sample removed (PG)
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05-jan-03 ggen: same ordering of PW and FPMD (using d(:) vector)
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interoperability with FPMD checked also in parallel
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04-jan-03 file dimensions.f90 replaced by file parameters.f90
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changes to restart file (CC):
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- io_base.f90 mp.f90 mp_global.f90 mp_wave.f90 updated
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- directory "arch" replaced by "system", file Machine.*
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replaced by Make.*
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20-dec-02 Spin-polarized calculation at fixed cell possible again
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Error in core corrections fixed
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16-dec-02 readpseudo.f90: yet another uninitialized variable fixed
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11-dec-02 restart.f90: compilation warnings fixed
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readpseudo.f90: upf%tvanp always initialized
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04-dec-02 __VARIABLECELL removed everywhere
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Small changes to UPF reading
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01-dec-02 New writefile and readfile added
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same restart file layout as FPMD
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Program main alone in the file cpr.f90, all other subroutines
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moved to cprsub.f90 . Subroutine matinv moved to cplib.f90
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para_mod.f90 compiled even if __PARA is not defined
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startup subroutine now appropriate also in the scalar code
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30-nov-02 Module cell changed in cell_module
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function and types added from FPMD
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mill_l, bi1, bi2, bi3 added
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erroneus usage of twmass corrected
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22-nov-02 Minor glitches, documentation updated
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21-nov-02 Input updated (final), cpv removed
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15-nov-02 cpr.x as fast as cpv.x for fixed-cell calculation
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(useless calls to formf removed) - cpv.f90 is obsolete
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14-nov-02 More input changes
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New installation procedure (like FPMD)
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Double underscore prepended to all the CPP macro
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Added modules from FPMD used in the new output format
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bug fix to mp_get and mp_put routines (module "mp")
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Added old "nbeg=-1" option ( suggested by Vittadini)
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Moved calculation of center of mass (suggested by Varadha)
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06-nov-02 Compilation error on sp4
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04-nov-02 Copyright corrected
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Added possibility to read UPF pseudopotentials
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21 oct-02 Compilation problems for cpr on parallel machines,
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gnu license, Make.sample updated, misc.
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08-oct-02 More trouble from unitialized variables (variable-cell,
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intel compiler) fixed
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11-sep-02 INPUT documentation updated
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31-aug-02 New input layout with the namelists:
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CONTROL, SYSTEM, ELECTRONS, IONS, CELL .
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New ATOMIC_SPECIES card introduced, with the syntax:
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Label(is) pmass(is) psfile(is) ipp(is)
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with:
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character(len=2) label
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real(kind = 8) pmass
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character(len=*) psfile
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integer ipp
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New ATOMIC_POSITIONS card introduced, with the syntax
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label(ia) px(ia) py(ia) pz(ia) .....
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with:
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character(len=2) label
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this label identify the atom and should match one of those
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present in ATOMIC_SPECIE, and could be optionally follewed
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by an index ( like Cu20 ), to be compliant with the
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XYZ format.
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real( kind=8 ) px, py, pz
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16-aug-02 flag 'atomic_positions' properly (?) implemented
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fricp was incorrectly read
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more obvious format for units 77 and 78
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Units f77 and f78 are flushed (at least for some compilers)
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12-aug-02 Misc. changes for compatibility with other codes:
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iforce for each component, may be specified on input as before
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in spin-polarized case, nbnd = number of spin up states =
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number of spin down states, not their sum.
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Files are opened and closed during the run in order
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to preserve their content in case of crash;
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I/O-related useless crap removed
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08-aug-02 New input - sort of working also in parallel
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PP files are now separated and called by name
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06-aug-02 New input - sort of working (not in parallel)
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17-jul-02 Start of the Grand Unification
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-------------------------------------------------------------------------
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24-apr-02 Readvan: check if nang=0 (Yudong)
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-------------------------------------------------------------------------
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tag:cpr11
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7-mar-02 Added check for consistency between US format and ipp
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(Seungwu)
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28-feb-02 Format used in unit 78 increased (Andrea Trave)
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27-feb-02 Initialization of Nose' variables not properly done in
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some cases (Xiaofei+Ralph)
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A few formats increased to avoid *** in the output
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26-feb-02 More problems in variable-cell + Nose' in the parallel case:
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readpfile, writepfile modified (found by Andrea Trave)
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File format is once again not compatible with previous versions
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25-feb-02 Serious (and stupid) bug in init1 if ibrav=0
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and first basis vector had a component along z
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Found by Balazs Hetenyi
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22-feb-02 Nose' bug in cpr fixed also when using steepest descent on ions
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Box grid unit vectors are written on output
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(both suggested by Andrea Trave)
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-------------------------------------------------------------------------
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tag:cpr10
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06-feb-02 fix problem with preprocessing on ibm introduced yesterday
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Remaining untyped variables explicitely typed
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05-feb-02 added support for pgi compiler on a PC beowulf
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(Andrea Vittadini): minor changes, documentation update.
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Intel compiler: cpu_time does not work, replaced by etime
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01-feb-02 cplib: subroutine rhoset was using uninitialized variables
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in spin-polarized case (found by Yudong).
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30-jan-02 cpv: in subroutine ggenb, gxnb(1,*) must be set to zero
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(found by Yudong)
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23-jan-02 Default mmx changed to 5000 (500 was too small in most cases)
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(Ralph)
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-------------------------------------------------------------------------
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tag:cpr9
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22-jan-02 More small changes for Compaq parallel machines (Yudong)
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Yet another serious Nose' bug in cpr (found by Ralph)
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18-jan-02 Potential bug in Nose' dynamics fixed (some variables were
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not set to zero - the bug appeared with Intel compiler)
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More minor changes (timing routines, Make.sample)
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17-jan-02 Added support for intel fortran compiler on linux PC
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(does not work for Nose') and for Compaq parallel machines
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(Thanks to Yudong Wu) (untested)
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Preprocessing simplified, documentation updated,
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minor changes here and there
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15-jan-02 fixed bug in readpfile that caused serious trouble to
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Nose' dynamics when restarting from file in the parallel
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case (xnhpm was not broadcast to all nodes in readpfile)
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Thanks to Xiaofei Wang for remarking the bug
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09-nov-01 memory message for origin fixed
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-------------------------------------------------------------------------
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tag:cpr8
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22-oct-01 serious bug in cpr when restarting from previous dynamics
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run fixed
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18-oct-01 serious bug in drhov fixed (thanks to Ralph Gebauer):
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stress was wrong if no ultrasoft atoms were present
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27-aug-01 Added memory and file size estimator
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-------------------------------------------------------------------------
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tag:cpr7
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25-aug-01 awful bug in newd (wrong forces in spin-polarized case)
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14-aug-01 bug in new init for cpr fixed
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bug in parallel fft for boxes on ibm for n1rx=nr1+1
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13-aug-01 more cleaning
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init1 for cpr heavily modified (calls other routines)
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10-aug-01 cleaning of unused variables
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-------------------------------------------------------------------------
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tag:cpr6
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09-aug-01 merged file format and related routines (readfile/writefile)
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between cpr and cpv. NOTA BENE:
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files produced by previous versions of the code
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cannot be read by this version.
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Scalar and parallel files still have different formats
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Documentation update
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08-aug-01 cpr: major cleanup of nlinit and newnlinit
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19-jul-01 First attempt of a parallelization for boxes
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(routines rhov, drhov, newd, set_cc, force_cc)
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-------------------------------------------------------------------------
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tag:cpr5
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17-jul-01 Merge of vofrho in cpv and cpr
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More rhoofr and various other cleaning
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-------------------------------------------------------------------------
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tag:cpr4
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16-jul-01 Variables rhovan, drhovan use compact indices like qgb
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cpr: rhoofr simplified and merged with cpv rhoofr
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-------------------------------------------------------------------------
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tag:cpr3
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14-jul-01 Small box section heavily modified in order to make it
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parallel (parallelization to be finished):
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- newd works now in real space instead of g-space: slower
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in scalar, in parallel reduces communications to minimum
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- newd, rhov, drhov, set_cc, force_cc:
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common code extracted and put into subroutines
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(box2grid, box2grid2, boxdotgrid)
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- two fft at a time implemented in force_cc
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Timing (hopefully) more readable
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Case ibrav=0 works (again)
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Documentation update
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-------------------------------------------------------------------------
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tag:cpr2
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12-Jul-01 Yet another bug in force_cc for parallel execution
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11-Jul-01 Rather serious bug in set_cc fixed
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06-Jul-01 Added core corrections to cpv
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Documentation update
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21-Jun-01 Documentation update
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04-May-01 Out-of-bounds bug in atomic_wfc
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-------------------------------------------------------------------------
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tag:cpr1
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27-Apr-01 First merge of variable-cell calculation, major changes
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There are two executable, "cpr.x" and "cpv.x"
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NOTA BENE: input data for cpv.x changed wrt preceding version
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-------------------------------------------------------------------------
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tag:cp90_16
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19-Apr-01 Yet another bug in boxes (for nr odd) fixed
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printing of elapsed times on origin works (sort of)
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Bug in estimate of S(S+1) with Becke's formula
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in parallel case fixed
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dft is read from file in BHS pseudopotentials as well
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Minor changes to allow more than 64 processors
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Minor corrections here and there
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07-Mar-01 Check on pseudopotential sanity added
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21-feb-01 Added INPUT.HOWTO
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-------------------------------------------------------------------------
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tag:cp90_15
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09-feb-01 bug in wavefunction write/read for the parallel case fixed
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Make.sample updated for NEC sx-5
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Estimate of S(S+1) added
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27-jan-01 latgen modified (once again) so as to yield for ibrav=5
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right-handed axis triplets.
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26-jan-01 pseudopotential format converter "pw2us.f90" updated
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23-jan-01 latgen modified again to yield more accurate lattices for
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ibrav=5. Also: calculation of shells in ggen and ggenb
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modified to be more numerically robust.
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22-jan-01 latgen modified so as to yield for ibrav=7 and 10 right-handed
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axis triplets. Boxes for US PPs do not seem to work with the
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original (left-handed) axis triplets. INPUT updated.
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TODO: find what is wrong with the logic of boxes.
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18-jan-01 INPUT completed, Make.sample updated for t3e
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16-jan-01 checks on nqlc and nang modified so that local PPs work
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12-dec-00 nec bug in good_fft_dimension fixed
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added support for nec sx-5 and updated Make.sample
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redefinition of grid in BHS case removed
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added definition of variable f as array in all fft routines
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21-nov-00 parallel case for nproc=1 and nr3x=nr3+1 fixed
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|
-------------------------------------------------------------------------
|
|
tag:cp90_14
|
|
|
|
15-nov-00 added routine that reads PPs in Andrea Dal Corso's format
|
|
|
|
07-nov-00 deeq must be set to zero if non-us pp are to be used!
|
|
Dynamical variables eigr, eigrb, ei1, ei2, ei3 are allocated
|
|
to the actual maximum number "nas" of atoms of the same kind
|
|
and no longer to fixed parameter nax.
|
|
Static variables are still dimensioned as (nax,nsx)
|
|
|
|
06-nov-00 more energic stop in error for parallel case
|
|
Removed hard-coded scratch directory for SP3 case: the scratch
|
|
directory is read from value of SCRDIR environment variable
|
|
|
|
25-oct-00 bug in PW91 spin-polarised (finally) found
|
|
|
|
-------------------------------------------------------------------------
|
|
tag:cp90_13
|
|
|
|
20-oct-00 added support for NEC SX-4
|
|
|
|
16-oct-00 fixed bug if number of atoms > numbers of states
|
|
(relevant only for two molecules of H2 or similar cases)
|
|
|
|
03-oct-00 Make.sample update
|
|
naux increased to 15000 in ibmfft
|
|
ndr=ndw is now allowed (had problem on origin)
|
|
|
|
26-sep-00 bug in initbox fixed: numerical rounding could lead to rather
|
|
large error for US pseudopotentials if an atom was very very
|
|
close to a grid point.
|
|
Limitation on nr1b,nr2b,nr3b even removed.
|
|
Latgen for ibrav=9,10,11,13, fixed
|
|
Minor corrections.
|
|
|
|
-------------------------------------------------------------------------
|
|
tag:cp90_12
|
|
|
|
09-aug-00 slightly inconsistent calculation of box grid modified;
|
|
exch-corr routines modified so as to be compatible
|
|
with future introduction of cell dynamics. Note that
|
|
the former version of PW91 is still present as "ggapwold".
|
|
|
|
28-jun-00 COPY is the real, not complex version:
|
|
needs factor 2 when COPYing complex wavefunctions
|
|
mysterious line "emaec=73" removed
|
|
|
|
21-jun-00 reduce was missing in ggapw
|
|
|
|
19-jun-00 PW91 spin-polarised added. NOTA BENE: since there are some
|
|
differences wrt preceding (spin-unpolarised) results, the
|
|
old routine "ggapwold" has been retained. Use "ggapw" instead
|
|
(in exch_corr) for spin-polarized calculations.
|
|
INPUT file updated
|
|
|
|
12-jun-00 ortho: test of floating-point error added
|
|
|
|
-------------------------------------------------------------------------
|
|
tag:cp90_11
|
|
|
|
10-jun-00 very serious bug in sigset for spin-polarized case
|
|
|
|
08-Jun-00 parallel I/O finally (?) correct (??)
|
|
|
|
01-Jun-00 parallel I/O better implemented
|
|
some comments added or updated
|
|
|
|
-------------------------------------------------------------------------
|
|
tag:cp90_10
|
|
|
|
31-May-00 write wavefunctions on one file for parallel execution
|
|
|
|
29-May-00 write rho on one file for parallel execution
|
|
|
|
25-May-00 numerical problem in very special cases in LSDA fixed
|
|
|
|
22-May-00 lim2 in ggapbe was wrong
|
|
|
|
05-Apr-00 very stupid and serious bug with constraints fixed
|
|
|
|
--------------------------------------------------------------------------
|
|
tag:cp90_9
|
|
|
|
14-Mar-00 calculation of forces in vofrho is done in separate routines
|
|
direct and reciprocal lattices moved into modules
|
|
more logical names for rhet (=>rhog) and rhoe (=>rhor)
|
|
obvious PBE bug fixed
|
|
|
|
05-Mar-00 added PBE (written by Michele Lazzeri)
|
|
|
|
--------------------------------------------------------------------------
|
|
tag:cp90_8
|
|
|
|
07-Feb-00 modules mass, pptype, rcmax_mod moved into ions
|
|
module leng and spin moved into elct
|
|
module control added
|
|
many comments updated, added, displaced
|
|
|
|
--------------------------------------------------------------------------
|
|
tag: cp90_7
|
|
|
|
06-Feb-00 modules eigrb_mod, irb_mod, teigr removed
|
|
|
|
05-Feb-00 modules becdr_mod, betae_mod, wbeta_mod, forc removed
|
|
tau0, sfac, deeq, rhovan removed from modules
|
|
|
|
--------------------------------------------------------------------------
|
|
tag: cp90_6
|
|
|
|
04-Feb-00 added support for absoft, Make.sample updated
|
|
calphi, ortho cleaned
|
|
|
|
03-Feb-00 added support for origin
|
|
prefor simplified
|
|
|
|
--------------------------------------------------------------------------
|
|
tag: cp90_5
|
|
|
|
03-Feb-00 added index ish for easier indexing of bec and becdr
|
|
iterative orthonormalization: redundant variables removed
|
|
|
|
02-Feb-00 indices of becdr rearranged in the same way as for bec
|
|
|
|
--------------------------------------------------------------------------
|
|
tag: cp90_4
|
|
|
|
02-Feb-00 removed loop (no longer used) for constraints,
|
|
gam, gamold => lambda, olambda
|
|
eigs does no longer produce INF (produces 0.0 ...) on empty states
|
|
major index rearrangements of bec and similar quantities:
|
|
bec(nax,nx,nhx,nsp) => bec(nhsa,nx)
|
|
|
|
01-Feb-00 formf moved out of the main loop into initialization
|
|
bec removed from modules and called explicitely
|
|
some tictac's moved into subroutines
|
|
|
|
--------------------------------------------------------------------------
|
|
tag: cp90_3
|
|
|
|
01-Feb-00 Argh! serious bug in formf corrected
|
|
|
|
31-Jan-00 blypnum removed
|
|
|
|
29-Jan-00 reversed order of indexes in sfac, rhops, vps
|
|
(should be faster and more logical)
|
|
|
|
--------------------------------------------------------------------------
|
|
tag: cp90_2
|
|
|
|
29-Jan-00 serious error fixed
|
|
more extensive cleaning:
|
|
phfac and nlpre merged
|
|
strucf does no longer calculate eigr
|
|
read, write, random initialization moved to separate routines
|
|
28-Jan-00 some minor cleaning
|
|
|
|
--------------------------------------------------------------------------
|
|
tag: cp90_1
|
|
|
|
27-Jan-00 Initial release of f90 code. Main differences wrt f77 version:
|
|
|
|
- dynamic allocation of memory
|
|
- commons replaced by modules
|
|
- some general cleanup
|