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