mirror of https://gitlab.com/QEF/q-e.git
1734 lines
83 KiB
Plaintext
1734 lines
83 KiB
Plaintext
See file ChangeLog.old for changes after aug. 2004
|
|
|
|
28 Jul 2004 Workaround for a bug of the PGI compiler (5.1-5) (C.S.)
|
|
|
|
27 Jul 2004 PP/projwfc.f90: on input, degauss1, ngauss1 => degauss, ngauss
|
|
Documentation for atomic code updated (PG)
|
|
Various minor format changes in output (GB)
|
|
|
|
23 Jul 2004 Fixed a small bug in the way preprocessor flags were used
|
|
(CS). Workaround for a strange bug in spin-orbit case
|
|
with norm-conserving PP in PWNC/newd.f90 (AdC).
|
|
|
|
22 Jul 2004 Two bugs fixed. Now PWCOND is working as before.
|
|
Bugs introduced when 0:ndm => ndmx (23 Apr)
|
|
and to correct another problem (31 May). (ADC)
|
|
NEB examples updated. Strange initialization fixed (CS)
|
|
|
|
21 Jul 2004 Removed input variable VEC_scheme (no longer used).
|
|
INPUT_PW updated (CS). some examples regenerated (GB).
|
|
|
|
20 Jul 2004 Fixed some bugs in NEB. Added a new field in the neb restart file.
|
|
To use old restart files the following gawk-script can be used:
|
|
|
|
BEGIN{ level = 0 }
|
|
{
|
|
if ( $1 == "Image:" ) {
|
|
print ;
|
|
if ( $2 > level ) {
|
|
level = $2 ;
|
|
getline ;
|
|
printf "%2s, F \n", $1 ;
|
|
}
|
|
}
|
|
else { print }
|
|
}
|
|
|
|
C.S.
|
|
|
|
16 Jul 2004 Fixed a bug (spotted by Guido) in the diagonalization with
|
|
occupation-dependent thresholds:
|
|
now occupations are also computed at the end of the the wfcs
|
|
initialization so that wg is always initialized. (CS)
|
|
|
|
15 Jul 2004 Several minor bugs fixed in the lbfgs algorithm. Added an,
|
|
hopefully safe, interpolation for the "step accepted" case
|
|
of the standard bfgs which can give some speedup in the
|
|
minimization (it can be disabled commenting a line inside
|
|
the file). (CS)
|
|
|
|
14 Jul 2004 added (partial) support for Cray X1 (contributed by Roberto
|
|
Ansaloni). Small changes in phonon output and in the scripts
|
|
processing it. [Gerardo]
|
|
|
|
9 Jul 2004 make_pointlists was not working with very strange atomic
|
|
positions. Small changes in get_locals and report_mag (AdC)
|
|
|
|
|
|
2 Jul 2004 Misc. cleanup; a few redundant routines moved to flib;
|
|
added example for phonon DOS; version number increased (PG)
|
|
|
|
1 Jul 2004 Added the possibility to make a spin-orbit calculation with
|
|
zero magnetization. (Still to be cleaned) (ADC)
|
|
Removed the routine to calculate k - -k needed just in
|
|
this case. (ADC)
|
|
|
|
30 Jun 2004 Calculation of DOS and of Projected DOS have the same kind
|
|
of input and yield comparable results, at least with gaussian
|
|
broadening (PDOS with tetrahedra still not implemented)
|
|
Beware changes in input and possible problems. (PG)
|
|
Cleanup: 'dispersion' removed from PW, is now entirely in PH
|
|
module disp moved from pwcom to phcom
|
|
variable nqx changed to nqmax (Gernot)
|
|
|
|
28 Jun 2004 Calculation of the dynamical matrices for the dispersion
|
|
is now within ph.x possible.
|
|
New input variables:
|
|
lnscf: if .true. the nscf and phonon run are done in one
|
|
single run
|
|
ldisp: if .true. calculation of dyn. matrices for dispersion
|
|
nq1, nq2, nq3: q-point mesh. (GD)
|
|
|
|
28 Jun 2004 Bug fix: spin orbit + US-PP were not working in low symmetry
|
|
cases. (ADC)
|
|
Added a routine to calculate k and -k in the spin-orbit case,
|
|
because they are no more equivalent. (ADC)
|
|
|
|
26 Jun 2004 diis_module.f90 recoded.
|
|
The following variant of the DIIS Residual Minimization Method,
|
|
based on three steps, has been implemented :
|
|
1) At the first "scf" step of the first "ionic" step, the
|
|
diagonalization starts with an initialization procedure.
|
|
Two (or more) sweeps on all the bands are performed.
|
|
A sweep consists in two (or more if required) unconstrained
|
|
trial steps (steepest descent steps) followed by a
|
|
subspace rotation. If convergence is not achieved in this
|
|
phase a final trial step is done.
|
|
In all the other cases the initialization procedure consists
|
|
in a subspace rotation followed by a trial step.
|
|
2) Diagonalization based on the DIIS algorithm is performed on
|
|
the lowest ( nbnd - 2 ) bands. Orthogonalization of the
|
|
eigenvectors is done at each step. The possibility of
|
|
orthogonalizing a given band only to those inside an energy
|
|
window is also implemented.
|
|
3) The topmost two bands are converged using a standard
|
|
conjugate-gradient procedure. This ensures that eventual
|
|
holes left by the DIIS algorithm can be identified and filled.
|
|
If two holes have been found this procedure is repeated on the
|
|
topmost two bands (previously optimized with the DIIS
|
|
algorithm). (CS)
|
|
|
|
25 Jun 2004 Machine-dependent definitions are now contained in two
|
|
different files (both in /include):
|
|
1) f_defs.h for definitions to be included in FORTRAN files ONLY
|
|
2) c_defs.h for definitions to be included in C files ONLY
|
|
(CS)
|
|
Many small changes to fix compilation on T3E (PG)
|
|
|
|
|
|
24 Jun 2004 Calculation of Makov-Payne correction added to chdens
|
|
(contributed by Giovanni Cantele) (PG)
|
|
|
|
22 Jun 2004 Cleanup and some minor modification of the output format in
|
|
molecular dynamics runs. (CS)
|
|
No need to have a spin index in dvan (PG)
|
|
|
|
21 Jun 2004 Added support for Opteron (contributed by Davide Ceresoli) [GB]
|
|
First clean-up of parallelism. Fixed a bug in the way temporary
|
|
files were labelled when nproc > 10 and npool > 1 (CS).
|
|
More T3E glitches: getarg must be preprocessed
|
|
|| instead of | in clib/cp.h (PG)
|
|
|
|
17 Jun 2004 Direct references to mpif.h replaced (in fft_base.f90 and
|
|
ptoolkit.f90) by USE parallel_include.
|
|
Small change in the output: also the forces on fixed atoms are
|
|
printed (previously they were set to zero before the print-out).
|
|
(CS)
|
|
|
|
16 Jun 2004 stm image should work also for magnetic systems (SdG)
|
|
|
|
16 Jun 2004 NLCC for Fritz-Haber to UPF format converter (thanks to
|
|
from Frederic Bouyer and Katalin Gaal-Nagy)
|
|
Some calls to blas routines were incorrect for T3E (PG)
|
|
|
|
16 Jun 2004 Fixed a bug (highlighted by Tone) in the way the path-length
|
|
was computed. (CS)
|
|
|
|
15 Jun 2004 Example22 added. It makes a calculation of fcc-Pt including
|
|
spin-orbit effects (ADC).
|
|
|
|
14 Jun 2004 io_base : added read and write of jchi and jjj (ADC)
|
|
PP : added the possibility to plot the magnetization in the
|
|
noncolinear case (ADC)
|
|
PWNC : clean up. openfil, restart, punch, read_conf_from_file,
|
|
write_conf_to_file, restart_in_electrons, merged
|
|
with those in PW. (ADC)
|
|
io_base : noncolin, lspinorb saved in restart file.(ADC)
|
|
cpmd2upf wrote an incorrect DFT if converting BLYP PPs. (PG)
|
|
|
|
13 Jun 2004 Some changes to newd.f90 (PG)
|
|
|
|
12 Jun 2004 Modules becmod, rbecmod (one variable each) merged into
|
|
a single module (with two variables...)
|
|
More USPP merge (PG)
|
|
|
|
11 Jun 2004 Cleanup of the molecular dynamics routines. Some debug messages
|
|
removed. Some duplicated variables (fixatom and if_pos) removed
|
|
from pwcom (already present in ions_base). A logical variable
|
|
lfixatom added in control_flags.
|
|
The output of a molecular dynamics run has been slightlychanged
|
|
to be (hopefully) clearer.
|
|
Fixed a couple of ambiguities:
|
|
flib/rranf.f90: variable irand was not initialized.
|
|
PW/v_of_rho.f90: at line 146 the following call has been changed
|
|
CALL xc( arhox, ex, ec, vx, vc ) =>
|
|
CALL xc( arhox, ex, ec, vx(1), vc(1) )
|
|
(CS)
|
|
|
|
10 Jun 2004 pw_examples, cp_examples => examples (Gerardo)
|
|
Several small bugs in restart, found by AdC and David
|
|
Prendergast (PG)
|
|
Fixes for cry-t3e compilation. Fix for Gamma compilation (PG)
|
|
|
|
8 Jun 2004 More uspp variables rearrangement:
|
|
qq_spinorb moved into Modules/uspp.f90 as qq_so
|
|
dvan => dvan + dvan_so (for spin-orbit only)
|
|
PW/clean_pw.f90 replaces PWNC/clean_pw.f90 (PG)
|
|
|
|
8 Jun 2004 First step to calculate all dyn. matrices needed for the
|
|
entire dispersion in one step with pw.
|
|
A new calculation is possible called 'dispersion'
|
|
in the phonon card new input parameters are:
|
|
nq1, nq2, nq3 : number of q points in the direction
|
|
tr2_ph : threshold for the phonon calculation (see also INPUT_PH)
|
|
UP TO NOW ONLY THE Q POINTS FOR THE DYN. MATRICES ARE
|
|
CALCULATED AND PRINTED. (Gernot)
|
|
|
|
7 Jun 2004 Some bugs fixed in NEB:
|
|
1) Modules/neb_base.f90: the neb error is computed as done in
|
|
structural optimizations (convergence when the largest
|
|
component of the force vector is less than a threshold).
|
|
The rescaling of the elstic constants has been modified so
|
|
that they can not be smaller than a minimum value
|
|
(set to 0.05).
|
|
2) PW/compute_scf.f90: a bug in the way startingpot and
|
|
startingwfc were used inside neb has been fixed (now scf
|
|
should be faster).
|
|
3) PW/pwscf.f90: cleanup of module-dependencies.
|
|
4) pwdocs/INPUT_PW: documentation updated (a detailed
|
|
explanation of how to specify initial configurations has been
|
|
added).
|
|
5) PW/neb_routines.f90: file no longer needed
|
|
(CS)
|
|
|
|
2 Jun 2004 More USPP-related variable rearrangement (PG)
|
|
Quantities of a LDA+U calculation are again written on file
|
|
".save", similarly to what was previously done by the "saveall"
|
|
routine but according to the new format. Two subroutines have
|
|
been added to "io_base" (write_restart_ldaU, read_restart_ldaU)
|
|
which are called by "restart". (SF)
|
|
|
|
31 May 2004 PWCOND: Bug fix, now should work also for nrx1 or nrx3
|
|
different from nr1 or nr3 (contributed by A. Smogunov)
|
|
PH: cleanup of cgsolve_all in order to reduce memory use,
|
|
zstar, epsilon and dynamical matrices written with
|
|
8 digits only (it should not make any significant difference
|
|
and it should be easier to spot differences in dynmat files
|
|
if 0.123456789E-10 is treated as zero)
|
|
Symmetrization is applied already to drho (not anymore
|
|
to dvscf) (SdG)
|
|
PWNC cleanup (AdC)
|
|
More USPP_related variables moved to Modules/uspp.f90
|
|
Note that lqx => lmaxq for consistency with other names
|
|
(those ending in x are static dimensioning) (PG)
|
|
|
|
28 May 2004 NEB: added the possibility of specifying one or several
|
|
intermediate images in the input file (see INPUT_PW).
|
|
Back-compatible with the old input files. (CS)
|
|
|
|
27 May 2004 Raman calculation with 2n+1 theorem added (Gernot)
|
|
Small changes in noncolinear symmetrization (AMC)
|
|
Added support for "ph.x -in input" [Gerardo]
|
|
|
|
26 May 2004 Part of the variables for ultrasoft pseudopotentials
|
|
have been moved into a new module uspp_param, shared
|
|
between PW and CP (in file Modules/uspp.f90)
|
|
The flag newpseudo is no longer used to decide whether
|
|
states with oc=0 are bound or not: for those states, and
|
|
only for the old RRKJ format, oc is set to a negative
|
|
value, and this signals that they are not bound. Not elegant
|
|
but simpler than it used to be. The converter to UPF format
|
|
did not include those states anyway.
|
|
Beware unexpected side effects! (PG)
|
|
|
|
25 May 2004 Changes in pw to calculate the Raman tensor via the 2n+1 theorem.
|
|
A new calculation called 'raman' is now available.
|
|
For each k point additional points at k+b will be generated
|
|
and a nscf calculation will be performed.
|
|
The b vectors are small vectors either in cartesian coordinates
|
|
or along the direction along to the nearest neighbours.
|
|
A new input card named raman is introduced. New variables:
|
|
b_length: the length of the b vectors
|
|
lcart: if .true. cartesian direction (default)
|
|
if .false. in direction to the nearest neighbours
|
|
|
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
|
field has been changed.
|
|
- Density mixing is now available.
|
|
- Explicit mixing of the dipole moment in potential mixing has
|
|
been removed (in my opinion it was spurious).
|
|
If anybody experiences bad convergence with the present scheme
|
|
please let me know. (SdG)
|
|
|
|
21 May 2004 Merged noncolinear and colinear symmetries (routines
|
|
sgama, irrek). Variable degspin removed, constant
|
|
degspin=2 left. Please check for unintended effects!
|
|
|
|
21 May 2004 A new check has been added in move_ions in the case of
|
|
BFGS+LSDA: if when the convergence is achieved the absolute
|
|
magnetization (computed in electrons and now saved in the module
|
|
lsda_mod) is less than 1.D-8 a new scf cycle is performed
|
|
starting from atomic potential and wcfs and the BFGS convergence
|
|
is checked again.
|
|
Removed some unused variables from pwscf.
|
|
Again a couple of errors highlighted by Tone in the format of the
|
|
NEB restart file (file prefix.neb) at lines 369 and 377.
|
|
(CS)
|
|
|
|
20 May 2004 Fixed an error highlighted by Tone in the format of the NEB
|
|
restart file (file prefix.neb): ELSATIC vs ELASTIC (CS)
|
|
|
|
19 May 2004 Functions "capital" and "matches" taken out of module
|
|
"parser" and added to flib; duplicated routines removed.
|
|
Manual update (PG)
|
|
|
|
18 May 2004 Set value of gamma_only=lgamma after read_restart_header
|
|
in restart.f90 (SdG)
|
|
Removed obsoleted compiler flag -DHAS_ZHEGVX (GB)
|
|
|
|
17 May 2004 Several minor bugs in the NEB machinery (mainly related to the
|
|
restart procedure) have been fixed: this required a partial
|
|
reorganization of the restart-file (prefix.neb) that is no longer
|
|
compatible with the previous one. Now the restart mechanism is
|
|
much more robust.
|
|
In coset.f90 division by zero without any check: added
|
|
an error message.
|
|
Cleanup of openfil.f90 routine.
|
|
In read_cards.f90 module kinds was USEd two times.
|
|
(CS)
|
|
|
|
14 May 2004 Fixed a couple of bugs in error.f90 and move_ions.f90 (CS).
|
|
Updated functionals and installation mechanisms,
|
|
ready for addition of atomic code. Doc update (PG)
|
|
|
|
13 May 2004 keyword "revPBE" recognized by which_dft
|
|
Beware: potential for trouble with PBE and the like...
|
|
More noncolinear merge (PG)
|
|
|
|
13 May 2004 Some cleanup in the NEB machinery (CS).
|
|
Fixed a serious bug in the mixing of spin polarized systems
|
|
with the local-TF screening (SdG, CS).
|
|
|
|
12 May 2004 pw2casino: incorrect calculation of eloc (G=0 term missing)
|
|
(found by Dario Alfe')
|
|
|
|
11 May 2004 becp = <beta|psi> allocated only when needed (except in
|
|
phonon where it is still allocated at the beginning)
|
|
|
|
11 May 2004 Yet another version of the DIIS algorithm (replacing the
|
|
previous one). This version is slower (but not dramatically)
|
|
than davidson for small systems, faster for large systems
|
|
(the cross-over is around 300 bands), but there is space
|
|
for further improvements. A gamma-point version is also
|
|
implemented (previously missing). An "holes-sniffer" is
|
|
implemented to prevent holes in the eigenvalues spectrum. (C.S.)
|
|
|
|
10 May 2004 Added a cut-off: -1.0 + 1.D-6 < zeta < 1.0 - 1.D-6 to prevent
|
|
the divergences of the correlation part of the PBE potential.
|
|
(C.S.)
|
|
|
|
10 May 2004 Fixed some bugs in the cg and diis routines of the
|
|
noncollinear code. Now these routines work also with
|
|
NC-PPs. (ADC)
|
|
|
|
09 May 2004 Cleanup of duplicated or unimplemented routines in PWNC/ (PG)
|
|
|
|
08 May 2004 Cleanup: pwcom no longer used in PP/,
|
|
qgm is now a local variable as it should be (PG)
|
|
|
|
07 May 2004 New punch routine. If the wf_collect flag is true, it collects
|
|
all wavefunctions in a single file. (PC)
|
|
Fixed a in local-TF screening (division by zero) that
|
|
was present since version 1.2.0 (CS)
|
|
|
|
06 May 2004 Fixed several bugs in the part that supports spin-orbit,
|
|
and a bug in the symmetrization of the magnetization in
|
|
the parallel case. (ADC)
|
|
Support for g95 added (GB)
|
|
|
|
04 May 2004 Bug in cpmd2upf.f90 fixed (thanks to Dariusz Chrobak)
|
|
|
|
03 May 2004 Added support for spin-orbit pseudo-potentials.
|
|
Support for both NC and US PP.
|
|
(Still experimental) (ADC)
|
|
NEB: cleanup of bfgs stuff
|
|
1) a backup copy of the restart file is written
|
|
at each iteration on the scratch directory.
|
|
2) velocities can be reset (reset_vel keyword)
|
|
when restarting from file. (C.S.)
|
|
|
|
30 Apr 2004 Started the work to provide support for pseudopotentials with
|
|
spin-orbit. Now PW can read a spin-orbit pseudopotential,
|
|
but not use it (ADC)
|
|
DIRECT_IO_FACTOR for intel compiler reverted to 8,
|
|
compiler option used instead.
|
|
Lowdin charges are printed for each spin component (PG)
|
|
|
|
28 Apr 2004 Pseudopotential cleanup and merge:
|
|
module "atom" (common with CP) moved to Modules/
|
|
index nhtom (m) replaced by nhtolm (combined lm index)
|
|
(as in CP) (PG)
|
|
|
|
27 Apr 2004 More pseudopotential cleanup (PG)
|
|
Fixed some bugs in the NEB machinery. In particular the error
|
|
was not properly computed and overestimated the real error.
|
|
Some improvements in output format of a NEB calculation (C.S.)
|
|
|
|
26 Apr 2004 The correct value of DIRECT_IO_FACTOR for intel compiler
|
|
version 8 is 2, not 8: wavefunction files were 4 times
|
|
larger than needed! (CC)
|
|
|
|
25 Apr 2004 pseudopotential cleanup: vnl => vloc_at (PG)
|
|
|
|
23 Apr 2004 ndm, mmaxx => ndmx ; 0:ndm => ndmx (no longer needed) (PG)
|
|
|
|
22 Apr 2004 funct.f90 and which_dft moved to Modules/functionals.f90 (PG)
|
|
|
|
21 Apr 2004 cleanup: zv moved to module "basis", documentation updated (PG)
|
|
|
|
20 Apr 2004 dylmr2.f90 moved to flib/ (PG)
|
|
|
|
19 Apr 2004 Bug fix: non-collinear code was not working with insulators
|
|
and nbnd > nelec/2 (AdC)
|
|
|
|
15 Apr 2004 Fixed multiple writes to file in parallel execution
|
|
when calculating electron-phonon coefficients (thanks
|
|
to Xianghju) (PG)
|
|
|
|
14 Apr 2004 Fixed a couple of bugs in the lbfgs algorithm. (CS)
|
|
On parallel LINUX machines the error message is written opening
|
|
unit "0" on /dev/stderr (as is automatically done on AIX). (CS)
|
|
The exit_file is no longer a parameter (set in io_files.f90 to
|
|
"EXIT"), but an internal variable set in input.f90 to
|
|
"prefix.EXIT". This is necessary to allow the user to stop
|
|
the "correct" job when several jobs are running on the same
|
|
working directory. (CS)
|
|
read_recon subroutine moved inside paw module for future use
|
|
in nmr calculation (MP)
|
|
|
|
13 Apr 2004 First steps in USPP harmonization: nqfm => nqfx, some
|
|
us variables and aainit moved to Modules/uspp.f90 (new)
|
|
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
|
|
rndm and ylmr2 moved to flib/ in rranf.f90
|
|
|
|
7 Apr 2004 relativistic exchange introduced in case of pseudo generated
|
|
with relativistic exchange
|
|
Added support for HP workstation with Itanium CPU
|
|
|
|
3 Apr 2004 Cleanup: integer conversion to real performed with "dble"
|
|
everywhere, minor things here and there
|
|
|
|
2 Apr 2004 A new (experimental) feature is added to LDA+U method.
|
|
The +U part of the functional can be built using
|
|
for the projection on localized orbitals some simple
|
|
Wannier functions generated by the post-processing
|
|
code poormanwannier.f90 (pmw.x) from the LDA band
|
|
structure. (SdG)
|
|
|
|
2 Apr 2004 Cleanup: dsum deleted (PG)
|
|
Default value for the neb-time-step (ds) updated.
|
|
Corrected some other small errors in the INPUT_PW file (CS)
|
|
|
|
2 Apr 2004 References to brilz replaced everywhere by cell_base (CS)
|
|
Again an improvement of the optimization procedure in neb
|
|
calculations: the new version of quick-min estimates the
|
|
optimal time step on the basis of the approximate force
|
|
constant along the displacement vector (this is only done
|
|
after some optimization steps).
|
|
In all test cases the algorithm is at least two times faster.
|
|
Nevertheless the algorithm is not yet optimal (CS)
|
|
Cleanup: all references to varie replaced by references to
|
|
control_flags (also when varie is indirectly called by pwcom).
|
|
Fake module varie has been removed from pwcom (CS).
|
|
|
|
1 Apr 2004 Incorrect preconditioning in LBFGS (CS)
|
|
|
|
31 Mar 2004 Compilation problems with __NEW_PUNCH fixed
|
|
Fixed a bug in neb when lda_plus_u is true (CS)
|
|
|
|
29 Mar 2004 Various cleanup: error, date_and_tim, clib, harmonization
|
|
with CP and FPMD. Now in case of severe error, errore writes
|
|
its message also to the file 'CRASH' that is closed before
|
|
aborting, this to avoid information loss in those systems
|
|
that do not flush open streams, when the code is stopped
|
|
through a call to MPI_ABORT (CC)
|
|
General cleanup: NEB
|
|
1) units for activation energy and errors are printed
|
|
in the output file
|
|
2) elastic constants are automatically rescaled so that
|
|
"spring" forces have the same magnitude as "external-potential"
|
|
forces: this permits a larger time step in NEB optimization
|
|
(the default will be changed later)
|
|
3) fixed a bug in the way istep and istep_neb were set
|
|
(CS)
|
|
General cleanup: parser
|
|
1) the subroutine delete_if_present has a logical optional
|
|
input argument to require a warning message when a file
|
|
is removed
|
|
2) check_stop: the function check_stop_now has an optional
|
|
input argument to assign an output unit different from stdout
|
|
(CS)
|
|
|
|
24 Mar 2004 Implemented experimental parallelization of NEB images.
|
|
This required deep modifications of the parallelism in PWscf.
|
|
- There are two new communicators: intra_image_comm and
|
|
inter_image_comm.
|
|
- #ifdef __PARA is no longer needed because all "parallel"
|
|
variables are always initialized for a serial run and all
|
|
parallel routines are, in the case of a serial run, dummy
|
|
routines.
|
|
- The wrappers to MPI routines used only by PWscf are in file
|
|
PW/para.f90.
|
|
- The others (mp_***) are in the Modules/mp.f90.
|
|
- All explicit referencies to mpif.h should be replaced by a
|
|
"USE parallel_include" (in a serial run parallel_include
|
|
is simply a dummy module).
|
|
|
|
The extrapolation of both potential and wavefunctions has been
|
|
rewritten in order to be smarter than before: on the basis of
|
|
the required extrapolation order, on the basis of the history
|
|
and on the basis of which files are really present on the disk,
|
|
the algorithm chooses the extrapolation order.
|
|
All algorithms in which ions are moved can use the extrapolation.
|
|
|
|
Both features are unstable: I need the help of everybody in
|
|
order to test them. (C.S.)
|
|
|
|
24 Mar 2004 Crashes in raman and planar average calculation fixed
|
|
|
|
19 Mar 2004 Yet another bug in phonon + k-points parallelization
|
|
in routine phq_readin (found by Nicolas Mounet)
|
|
|
|
17 Mar 2004 Obsolete parallelization routines removed (CS)
|
|
Missing routines added to local lapack copy (MP)
|
|
|
|
16 Mar 2004 All references to mpif.h and to subroutine check.f90
|
|
removed by the PWscf and related codes (CS)
|
|
|
|
15 Mar 2004 Makefile cleanup. In upftools executable are *.x (PG)
|
|
Problems in parallel version of PWNC and PWCOND fixed,
|
|
other refernces to mpif.h removed. (CS)
|
|
wfcs extrapolation extended to NEB. (CS)
|
|
In rdiaghg and cdiaghg #ifdef HAS_ZHEGVX removed (that
|
|
routine is present in all lapack distributions).
|
|
|
|
15 mar 2004 Two instances of the same variable in efg.f90 (AT)
|
|
Cleanup, doc, workaround for yet another ifc8 bug (PG)
|
|
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)
|
|
General cleanup of parallelization routines:
|
|
they have all been moved in the para.f90 file,
|
|
all includes of mpif.h replaced by USE include_parallel.
|
|
(C.S.)
|
|
|
|
12 mar 2004 more postprocessing is working at Gamma point (AT, PG)
|
|
Several compilation and Makefile glitches (PG)
|
|
Manual updated (PG)
|
|
Options startingwfc and startingpot are no longer ignored
|
|
in a restart calculation (found by K.Kudin) (CS)
|
|
|
|
09 mar 2004 ewald_dipole did not reduce g-tensor
|
|
check efg in parallel (minor changes)
|
|
call to poolbcast() should include a test to npool /=1 (MP)
|
|
|
|
08 mar 2004 Calls to broadcast() and poolbcast() replaced everywhere by
|
|
calls to mp_bcast(*,MPI_COMM_POOL) and mp_bcast(*,MPI_COMM_ROW)
|
|
respectively. Files PW/broadcast.f90 PW/poolbcast.f90 removed (CS)
|
|
|
|
08 mar 2004 cleaning and documentation of paw related routines (MP)
|
|
|
|
08 mar 2004 neb basic routines moved to Modules, to be shared among codes
|
|
basic cell and ionic variables moved from pwcom to
|
|
cell_base and ions_base .
|
|
cell_base modules and ions_base modules should be initialized
|
|
through the use of cell_base_init and ions_base_init, this
|
|
after having read the namelists and the cards .
|
|
IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD
|
|
BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT
|
|
FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF.
|
|
THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS
|
|
READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY
|
|
TO SET A READ ONLY ATTRIBUTE. (CC)
|
|
|
|
07 mar 2004 Cleanup in PH/ and D3/, setv removed (PG)
|
|
Calls to broadcast replaced by calls to mp_bcast everywhere.
|
|
All kinds of ionic dynamics are done by a single cpu
|
|
(see move_ions.f90). After the ions are moved the new positions
|
|
(and other information) are broadcast to all other cpus. C.S.
|
|
|
|
04 mar 2004 Excessive check in PP/punch_plot.f90 if gamma_only
|
|
(Antonio Tilocca)
|
|
|
|
01 mar 2004 calculation of NMR parameter Cq and eta in efg
|
|
some output formatting (MP)
|
|
|
|
27 feb 2004 Fixed a serious bug in the path interpolator
|
|
(spotted by Nicola Bonini) C.S.
|
|
More cleanup in examples (GB)
|
|
|
|
26 feb 2004 Porting to SGI Altix by Martin Hilgeman, SGI
|
|
(see cpdocs/ChangeLog for detailed log)
|
|
|
|
26 feb 2004 wfc-extrapolation extended to all "relax" algorithms.
|
|
Molecular Dynamics based algorithm partially rewritten:
|
|
both standard and damped MD are performed with the velocity Verlet
|
|
scheme (with or without constrains).
|
|
Renata's subroutines are used only in the framework of variable
|
|
cell.
|
|
constrain.f90 file is no longer needed: cnstrains are set in the
|
|
input file (see CONSTRAINTS CARD) with the same input format used
|
|
in FPMD. An arbitrary number of constrains can be set.
|
|
In the case of constrained relaxation the damped MD
|
|
algorithm is used instead of BFGS.
|
|
When restart_mode = "from_scratch" many restart files are removed
|
|
from the scratch directory.
|
|
Several other modifications here and there. (C.S.)
|
|
|
|
26 feb 2004 Remove use of setv in symz (MP)
|
|
Several minor errors in the manual (PC)
|
|
|
|
25 feb 2004 PWgui documentation updated (Tone)
|
|
Serious bug in phonon + pools (again) fixed:
|
|
double call to init_pool in PH/phq_readin.f90
|
|
(spotted by Gernot)
|
|
Useless clib/c_getenv.c removed (PG)
|
|
Minor updates to examples (CS, AdC)
|
|
Added --disable-parallel and --disable-shared flags
|
|
to "configure" (GB)
|
|
Electric field gradient calculation with PAW reconstruction
|
|
(MP)
|
|
|
|
-------------------------------------------------------------------
|
|
Date: 24 Feb 2004 Version: pw-2-0
|
|
-------------------------------------------------------------------
|
|
19 feb 2004 more fixes to pw2casino (MP), examples and doc (PG)
|
|
|
|
18 feb 2004 more installation fixes (GB) and doc updates (PG)
|
|
Fixed another bug in the path interpolator script (CS)
|
|
GUI added to the repository - see the GUI/README file (Tone)
|
|
Berry-Phase calculation in parallel fixed for npool = 1,
|
|
program stops if npool /= 1 (PG)
|
|
pw2casino works in parallel if npool=1 (MP)
|
|
|
|
17 feb 2004 check_constrain weirdness fixed - maybe
|
|
Misc documentation updates (PG)
|
|
F77 syntax for dist.f (GR)
|
|
|
|
16 feb 2004 Various updates to documentation (Tone, GB)
|
|
and to installation (GB)
|
|
Fixed a bug in the path interpolator script (CS)
|
|
Use only potential mixing with dipolar field (AdC)
|
|
14 feb 2004 LDA+U: variable starting_ns_eigenvalue has been added in
|
|
order to allow to specify how to fill starting ns occupation
|
|
matrices. Useful when the default choice takes the wrong
|
|
(or not desired) path. (SdG)
|
|
As gamma_only is not working yet with LDA+U in forces and
|
|
stress a call to errore is added to prevent mis-use (SdG).
|
|
|
|
13 feb 2004 Noncolinear example updated (AMC)
|
|
README.configure added (PG)
|
|
Installation instructions rewritten (GB)
|
|
Updated XCRYSDEN utilities in pwtools/ (Tone)
|
|
|
|
12 feb 2004 Misc updates and fixes to examples (PG, SF, GB)
|
|
PP/bands.f90 stops if pools are present (PG)
|
|
Small bug fix in pseudo_types.f90 (AdC)
|
|
INPUT_CHDENS: fix description for XCRYSDEN format (Tone)
|
|
Implementation of LDA+U gamma_only calculations (SF)
|
|
|
|
11 feb 2004 Missing lapack routines added (PG)
|
|
Case nks=1 in new_ns fxed (SF)
|
|
pw2casino: formatted output for G vect, correct nonlocal
|
|
energy, now correct in NC case (MP)
|
|
The minimization procedure has been refined in order to be
|
|
more robust when the starting configuration is close to the
|
|
minimum: if (and only in this case) the trust_radius is too
|
|
long and the step fails to reduce the energy (Enew>Eold),
|
|
then the new trust_radius is obtained with a quadratic
|
|
interpolation (line search) that is guaranteed to have a
|
|
good minimum (previously the trust_radius was simply halved).
|
|
For test purpose a precompiler flag (OLDRECIPE) can be defined.
|
|
summary.f90: format was causing trouble with 'f' projectors (SF)
|
|
|
|
10 feb 2004 Cleanup in check_example (GB), PW/rotate_wfc*.f90 (CS)
|
|
Singular Value Decomposition used in extrapolate_wfc:
|
|
avoids numerical instabilities (Paolo Cazzato)
|
|
|
|
9 feb 2004 The new bfgs minimization scheme is now the default.
|
|
In order to use the old scheme, the keyword ion_dynamics
|
|
must be set to "old-bfgs" (C.S.)
|
|
pw2casino: correct kinetic energy (tpiba2 was inside the k-loop)
|
|
write out only G vectors uses to describe wavefunctions
|
|
still not working in parallel (MP)
|
|
|
|
6 feb 2004 Example documentation updated (SF)
|
|
Stress units explicitly written on output (SdG)
|
|
Examples updated, misc. (PG)
|
|
Example checker rewritten using awk (GB)
|
|
Added a tool to generate a new path (what is actually generated
|
|
is the restart file) starting from an old one. The new path is
|
|
obtained through interpolation (cubic splines). The new path
|
|
can be discretized with a different number of images (this is
|
|
its main purpose), images are equispaced and the interpolation
|
|
can be also performed on a subsection of the old path. A self
|
|
explanatory shell script is also included: it permits an easier
|
|
manipulation of the input file. Fixed a couple of bugs affecting
|
|
the "reset bfgs" procedure (C.S.).
|
|
|
|
5 feb 2004 Fixes for 64-bit HP compilations (thanks to Sergei Lisenkov)
|
|
Better example checker (GB). Minor cleanup of tabulators (PG)
|
|
|
|
4 feb 2004 D3 code updated to work with max_irr_dim != 3, some cleanup.
|
|
D3example added. (Gernot Deinzer)
|
|
Fixed a bug in the parallel version of neb: a bcast was
|
|
missing (CS).
|
|
|
|
3 feb 2004 Documentation updated, some changes to output in dynamics
|
|
and in summary as requested by Tone - examples updated
|
|
configure => configure.old, configure.new => configure (PG)
|
|
Added some experimental stuff (not compiled if __LANGEVIN
|
|
is not defined) to neb_routines (CS)
|
|
Added preliminary version of interface with QMC code
|
|
CASINO: PP/pw2casino.f90 (Mickael Profeta)
|
|
|
|
2 feb 2004 projwfc works also with the gamma_only version (Guido Fratesi)
|
|
Restored the check on diagonalization also at the first scf
|
|
iteration. Module miscellany removed. Cleanup (CS).
|
|
|
|
29 Jan 2004 Fixed a bug and a potential name conflict in module
|
|
basic_algebra_routines (CS). Fixed bug in noncolinear case
|
|
with k-point parallelization (AMC+CS)
|
|
Sloppy code in variable-cell code leading to overflow (PG)
|
|
Small changes to "memory" to prevent integer overflow (PG)
|
|
|
|
28 Jan 2004 flib.a is only redone when necessary (GB)
|
|
PWCOND: missing ionode_id added (AdC)
|
|
Fixed a bug in the restart mode of neb (CS)
|
|
Manual updated (CS, PG)
|
|
example6/run_example modified to prevent SP4 weirdness (PG)
|
|
Workaround in PW/h_psi.f90 for ifc v.8 (PG)
|
|
Misc cleanup, empty workspace module removed (PG)
|
|
|
|
27 Jan 2004 Miscellaneous cleanup
|
|
Missing IMPLICIT NONE in PH/solve_ph.f90 was causing problems:
|
|
iunres was not declared and unit -1073746312 was opened (CS)
|
|
Recently introduced bugs in PP/projwfc.f90 and in
|
|
PW/dynamics.f90 fixed (PG)
|
|
|
|
24 Jan 2004 Speedup in LDA+U and stress calculation (SdG)
|
|
IBM xlf workaround (CC)
|
|
Module pwcom removed from PW/ (PG)
|
|
|
|
23 Jan 2004 Extensive module cleanup: DP moved from wrong place
|
|
(parameters) to the correct place (kinds); module "varie"
|
|
replaced by "control_flags" (not yet in pwcom, though) -
|
|
many files changed. (PG)
|
|
64-bit cpus (Opteron, maybe Itanium) should now work
|
|
if __LINUX64 is defined (PG)
|
|
The diagonalization threshold can now be read by the input file
|
|
(diago_thr_init). In the case of a phonon calculation it is
|
|
ignored and a warning message issued. (CS)
|
|
|
|
22 Jan 2004 More fixes for the case of local potentials only (CS)
|
|
Bug fixed in phonon calculation with nosym=.true. :
|
|
minus_q and related variables where not properly set
|
|
minus_q was always .false. while instead it may be .true.
|
|
for some value of q (gamma for instance) (SdG).
|
|
Contribution to the stress from derivative of the bessel
|
|
function is obtained from the already available interpolation
|
|
table: non-local stress calculation is much faster (SdG).
|
|
STM images can be obtained from a calculation at "gamma";
|
|
gamma_only variable is written/read by saveall (Guido Fratesi)
|
|
Cell parameters written on output for variable-cell dynamics
|
|
as requested by Tone (PG)
|
|
Misc cleanup
|
|
|
|
21 Jan 2004 An old bug of PWscf was still there in the noncolinear code:
|
|
if lscf=.false. the calculation now starts from potential (AdC).
|
|
More tweaking on ethr threshold (CS).
|
|
Renamed reference outputs in pw_examples/example1 from "file"
|
|
to "file.out", edited run_example accordingly (GB)
|
|
machine.h: #define ZHETRD ZHETRD confuses pgi compiler (PG)
|
|
Case of local potentials only fixed (?) once again (PG)
|
|
|
|
20 Jan 2004 The threshold for diagonalization (ethr) is now fixed to 1.D-5
|
|
at the first scf iteration (iter=1). A check is performed to
|
|
verify that the resulting density is adeguate (dr2/nelec > ethr).
|
|
If it is not the diagonalization goes on with a smaller ethr.
|
|
For iter > 1 ethr is updated with the old recipe.
|
|
Added a warning in update_pot that indicates "problems" in
|
|
wfc extrapolation. This problem has not yet been fixed.
|
|
More pwcom modules splitting (CS)
|
|
Fixed occupation in noncolinear code...fixed! (AdC)
|
|
|
|
14 Jan 2004 out-of-bound error in Berry Phase calculation (PG)
|
|
Automatic checker for examples added (GB)
|
|
|
|
09 Jan 2004 phonon did not work on 4-dim irreps (PG)
|
|
configure.new updated to work with intel v.8 (GB)
|
|
(which gives internal compiler error anyway)
|
|
|
|
08 Jan 2004 examples (output) updated
|
|
|
|
06 Jan 2004 Check on undefined variables, out-of-bound arrays
|
|
Several implicit none re-added, pwcom modules split (PG)
|
|
|
|
05 Jan 2004 Tabs removed (again)
|
|
NEB/ removed from makedeps.sh
|
|
plotrho: added possibility to have contour lines of
|
|
various type
|
|
A few undefined variables defined (again) (PG)
|
|
|
|
05 Jan 2004 Cleanup of Gamma/ directory: obsolete files removed (CS)
|
|
Gamma/ now contains only Gamma-only version of the phonon code
|
|
|
|
29 Dec 2003 kpoint_grid:
|
|
- Bug fixed. Array wk(:) was temporarily used beyond its
|
|
range and in some cases, with very large number of k-points,
|
|
the code dumped or gave totally wrong numbers.
|
|
- Symmetry k-point reduction algorithm exploits now the
|
|
knowledge of the ordering of points in the list. It is
|
|
much faster, in particular for large grids (as those
|
|
needed for el-ph interaction for instance).
|
|
|
|
16 Dec 2003 Berry-phase bugs fixed (Oswaldo)
|
|
Added trick by FA to allow reading from file
|
|
|
|
15 Dec 2003 Fixed non-colinear version with GGA+NLCC spin-unpolarized
|
|
|
|
11 Dec 2003 Merge of Gamma and NEB versions into PW
|
|
|
|
-------------------------------------------------------------------
|
|
Intermediate version: pw-1-3-1
|
|
-------------------------------------------------------------------
|
|
|
|
4 Dec 2003 NEB at gamma (NEB/pwgneb.x) is now available.
|
|
Problem with starting_magnetization in NEB code fixed
|
|
Misc documentation updates
|
|
chdens : fixed XCRYSDEN output (Tone)
|
|
|
|
2 Dec 2003 spin-polarized calculations: at least one value for
|
|
starting_magnetization must be explicitly set in input.
|
|
Workaround for xlf compilation problem in new BFGS
|
|
|
|
<1 Dec 2003 Added two new implementations of BFGS (experimental:
|
|
can be tested using NEB code). Noncolinear speedup
|
|
|
|
21 Nov 2003 Fixed bug in Gamma+doublegrid
|
|
Doc update, misc. cleanup in NEB and installation
|
|
|
|
20 Nov 2003 NEB added
|
|
|
|
19 Nov 2003 misc improvements in Makefile and configure.new
|
|
|
|
14 Nov 2003 PW/memory.f90 cleanup, icc problems in c_mkdir.c
|
|
|
|
11 Nov 2003 some pointers converted to allocatable (Michele)
|
|
new script to find dependencies
|
|
|
|
9 Nov 2003 bug (alpha compiler) reported by Sergey has been fixed
|
|
new lapack subroutine, called from PWCOND, added to
|
|
lib/lapack.f and lib/lapack_ibm.f
|
|
Wavefunctions arrays moved to module wavefunctions_module,
|
|
common to all codes - required to reduce duplicated subroutine
|
|
Module filnam in pwcom moved to io_files module
|
|
Module units in pwcom moved to io_file
|
|
From now on, all file names and their units and attributes
|
|
(i.e. reclen) should be defined in Modules/io_files.f90
|
|
|
|
7 Nov 2003 Doc updated, example 5 and some Make.* files corrected
|
|
|
|
3-6Nov 2003 "stdout" and "stderr" units introduced and used everywhere
|
|
in the code (needed in NEB for simple output redirection).
|
|
Merge of colinear and noncolinear versions of input.f90
|
|
and addusforce.f90.
|
|
Version number updated to 1.3.1
|
|
|
|
1? Nov 2003 Tag "pwsafe" added.
|
|
|
|
29 Oct 2003 Merge of several Gamma-specific routines into PW/
|
|
-D__LAM was not working in some cases (Michele)
|
|
|
|
29 Oct 2003 Gamma code cleanup: becp is allocated when used and
|
|
then deallocated, obsolete module gamma removed
|
|
|
|
28 Oct 2003 PGI compiler doesn't like "external ::"
|
|
Minor changes to examples for noncolinear
|
|
|
|
24 Oct 2003 Speed-up of Z* calculation
|
|
|
|
21 Oct 2003 Input documentation (sort of) for PP/projwfc.f90
|
|
Added template for developers' guide (pwdocs/refman.tex)
|
|
|
|
16 Oct 2003 bfgs modified to work with arbitrary components of the
|
|
atomic positions kept fixed (Carlo Sbraccia)
|
|
"Total force" now prints a more sensible quantity:
|
|
\sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)|
|
|
Cleanup in several routines and in modules.
|
|
|
|
16 Oct 2003 US effective charges now available in the phonon code.
|
|
Contributed by Gernot Deinzer
|
|
|
|
15 Oct 2003 phonon: added comments to remind why dbecsum is summed
|
|
over processors; various calls to setv removed
|
|
Second occurrence of wsinit and wsweight removed
|
|
Unit number cleanup (solves problem with conflicting units)
|
|
|
|
8 Oct 2003 Two bugs due to atomic-unit mess:
|
|
PW/input.f90: lattice parameter a converted to wrong units
|
|
if input is given as a,b,c,cos(ab),cos(ac),cos(bc) instead
|
|
of celldm(:); upftools/cpmd2upf.f90: wrong conversion due
|
|
to Rydberg-Hartree mess. Minor cleanup here and there.
|
|
Band plotting may output data in xmgr-readable format
|
|
|
|
3 Oct 2003 Non-colinear version of PW added (PWNC/)
|
|
Cleanup of PP and other routines
|
|
Band plotting simplified
|
|
Support for HP PA-Risc (re-)added
|
|
|
|
17 Sep 2003 Wrong coordinates written if atomic_positions='crystal'
|
|
(thanks to Francois Willaime)
|
|
Errors in makefiles for cygwin and hp
|
|
Various compilation problems for t3e, alpha
|
|
|
|
-------------------------------------------------------------------
|
|
Date: 9 Sep 2003 Version: pw-1-3-0
|
|
-------------------------------------------------------------------
|
|
|
|
09 Sep 2003 Fix for a nasty bug: if one performs two band structure
|
|
calculations one after the other, the first spoils the
|
|
charge density and the second yields wrong results.
|
|
Temporary fix (AdC): start nonscf calculations from
|
|
potential instead of rho.
|
|
Added consistency check for DFT read from PP files.
|
|
|
|
02 Sep 2003 Parallel version of DIIS diagonalization
|
|
Bug fix in the dielectric constant with US-PP.
|
|
A factor i was not needed. Small differences
|
|
with previous results. (Found by G. Deinzer).
|
|
io_base logic simplified.
|
|
Variable wf_collect added to the control namelist.
|
|
This logical variable will be used in pw to
|
|
collect wave functions at the end of a parallel run.
|
|
Integer overflow in memory.x fixed (Adriano MC)
|
|
|
|
01 Sep 2003 Example outputs updated. Manual updated.
|
|
Added scripts from Tone, Makefile for cygwin.
|
|
|
|
29 Aug 2003 Version number centralized in Modules/version.f90,
|
|
updated to 1.3.0
|
|
Auxiliary programs in pwtools/: equation of state (ev.x),
|
|
distances/angles (dist.x), k-point generation (kpoints.x).
|
|
D3 fixes (maybe). Misc cleanup.
|
|
|
|
21 Aug 2003 occupations can be read from file.
|
|
sp3 fix (allocation with zero length). Manual updates.
|
|
Gamma: fixed occupations, electric fields, cleanup.
|
|
|
|
20 Aug 2003 punch_band.f90 works in parallel. Misc cleanup.
|
|
nelec, nelup, neldw may have noninteger values
|
|
|
|
11 Aug 2003 PP/start_postproc.f90 cleanup. Manual updated. Some error
|
|
messages clarified. Example for Berry phase updated (BEWARE:
|
|
space needed between card and option after last changes to
|
|
input!!! K_POINT{automatic} => K_POINT {automatic} )
|
|
|
|
31 Jul 2003 More input merging (Carlo):
|
|
All namelists and cards moved to Modules/input_parameters.f90 .
|
|
From now on, all new input variables should be added
|
|
to this module, and then copied to the code internal
|
|
variables in the input.f90 subroutine
|
|
The namelists and cards parsers are in :
|
|
Modules/read_namelists.f90 and Modules/read_cards.f90
|
|
files input_parameters.f90 read_namelists.f90 read_cards.f90
|
|
are shared by all codes, while each code has its own version of
|
|
input.f90 ( used to copy input values into internals variables ).
|
|
|
|
EXAMPLE:
|
|
suppose you need to add a new input variable called "pippo"
|
|
to the namelist control, then:
|
|
|
|
1) add pippo to the input_parameters.f90 file containing the
|
|
namelist control
|
|
|
|
INTEGER :: pippo = 0
|
|
NAMELIST / control / ....., pippo
|
|
remember: always set an initialization value!
|
|
|
|
2) add pippo to the control_default subroutine
|
|
(contained in module read_namelists.f90 )
|
|
|
|
subroutine control_default( prog )
|
|
...
|
|
IF( prog == 'PW' ) pippo = 10
|
|
...
|
|
end subroutine
|
|
|
|
this routine set the default value for pippo,
|
|
that could vary with the code
|
|
|
|
3) add pippo to the control_bcast subroutine
|
|
(contained in module read_namelists.f90 )
|
|
|
|
subroutine control_bcast( )
|
|
...
|
|
call mp_bcast( pippo )
|
|
...
|
|
end subroutine
|
|
|
|
30 Jul 2003 indexing of the occupation matrices (ns,nsnew, etc) used in
|
|
LDA+U has been redefined in a more natural order:
|
|
ns(na,is,ldim,ldim) -> ns(ldim,ldim,is,na)
|
|
|
|
28 Jul 2003 cell parameters in the case ibrav=0 back to previous
|
|
convention (as documented in INPUT_PP)
|
|
Misc. cleanup, manual updated
|
|
|
|
25 Jul 2003 el-ph calculation in the US case should work properly.
|
|
An US term in the calculation of deltaV * psi_v needed in
|
|
elphon.f90 was missing. This was giving wrong number in version
|
|
1.2.0, while US case was not implemented in previous versions.
|
|
|
|
23 Jul 2003 clean_pw cleaned
|
|
symmetries are always applied in non-scf calculations
|
|
(excepted for Berry-phase calculation):
|
|
use nosym=.true. to prevent generation of additional points
|
|
Example for STM added
|
|
|
|
21 Jul 2003 Fixed recently introduced memory leak, some cleanup,
|
|
removed useless "include mpif.h"
|
|
|
|
11 Jul 2003 Atomic positions are written in a relaxation run
|
|
in the same units used in input
|
|
The unit cell can be given using crystallographic
|
|
parameters a, b, c, (all in A), cosab cosac, cosbc
|
|
Misc. cleanup
|
|
|
|
08 Jul 2003 Cleanup: latgen, punch_band (algorithm improved)
|
|
Minor changes to bp_c_phase to avoid compiler warnings
|
|
Options for LAM MPI added (as suggested by Cangiani)
|
|
|
|
01 Jul 2003 Example for conjugate-gradient diagonalization added
|
|
|
|
30 Jun 2003 Energy and forces with a finite electric field.
|
|
Added the possibility to subtract the dipole field
|
|
for slab or molecule calculation.
|
|
(See Bengtsson PRB 59, 12 301 (1999) and
|
|
Meyer and Vanderbilt, PRB 63, 205426 (2001).)
|
|
|
|
30 Jun 2003 Bug fix in add_zstar_ue. The routine was not working with
|
|
one k point.
|
|
average.f90 extended.
|
|
|
|
25 Jun 2003 More files names dimensioned to 80
|
|
recips.f90 moved to flib and used by all codes,
|
|
all Makefiles modified accordingly
|
|
Examples updated, new example for band structure
|
|
calculation added
|
|
|
|
20 Jun 2003 PW/startup.f90: longer character variable np needed
|
|
Band extraction moved out of PP/pp.x, into PP/bands.x
|
|
Band plotting program (PP/plotband.f90) added
|
|
Misc corrections
|
|
|
|
18 Jun 2003 minor glitches in PW/readpp.f90, PP/plotrho.f90 fixed
|
|
|
|
12 Jun 2003 Installation cleanup; fftw are compiled by default
|
|
All Makefiles updated for addition of Berry phase code
|
|
iargc, getenv, getarg preprocessed
|
|
Missing Blas/Lapack sources for pw added
|
|
|
|
11 Jun 2003 New and modified routines added for the calculation of the
|
|
electric polarization in crystalline solids using Berry phase
|
|
theory (dieguez@physics.rutgers.edu).
|
|
|
|
29 May 2003 memory estimator should work for parallel machines as well
|
|
Manual updated
|
|
|
|
29 May 2003 Bug in diropn: tmp file name too short
|
|
startup: more general mechanism too catch npool
|
|
(both contributed by Serguei Patchkovskii)
|
|
|
|
28 May 2003 Minor cleanup
|
|
|
|
22 May 2003 Davidson modified to use less memory in non-US calculations
|
|
(involves changes in several routines)
|
|
Option "nooverlap" for Davidson removed
|
|
|
|
19 May 2003 New DIIS added (Stefano Fabris)
|
|
Removed obsolete "scf in/out correction"
|
|
|
|
12 may 2003 MKL problem fixed (maybe)
|
|
Manual updated
|
|
|
|
8 may 2003 PP/chdens.f90 rewritten, different input
|
|
|
|
5 may 2003 Some cleanup in ggen, __OLD_GGEN stuff removed,
|
|
same code (almost) for PW and Gamma versions
|
|
version number updated, manual updated
|
|
Lahey installation
|
|
|
|
24 apr 2003 More FFT restructuring (CC)
|
|
Updates to manual
|
|
|
|
22 apr 2003 CERNFFT, option NOPENCILS removed, misc changes
|
|
Make.ibmsp modified to work (hopefully) without
|
|
modifications for all codes
|
|
|
|
22 apr 2003 All setv statements in PW replaced by f90 constructs.
|
|
Minor changes in PW & PH (code readability).
|
|
|
|
21 apr 2003 More FFT restructuring (CC)
|
|
Makefile fixes (PP, PH, D3, Gamma)
|
|
Calls to allocate_fft, ggen moved out of setup.f90
|
|
Minor change in mix_rho to reduce memory use
|
|
|
|
15 apr 2003 Doc and install files updated (MKL problem)
|
|
|
|
12 apr 2003 All filenames => 80 char
|
|
All directories=> 80 char
|
|
Filenames + directories + other => 256
|
|
|
|
10 apr 2003 Minor changes
|
|
|
|
09 apr 2003 beginning of parallel FFT restructuring (CC)
|
|
|
|
08 apr 2003 evc is dimensioned (npwx, nbnd) - various routines changed
|
|
(extensive changes to wfcinit, rotate_wfc, ccginitg).
|
|
Residual wrong dimension et(nbndx,nkstot) removed.
|
|
Common efield_0 in PW renamed extfield to avoid name
|
|
clash with common efield in PH (PGI compiler)
|
|
|
|
08 apr 2003 g_psi, g_psi_mod: new preconditioning (better behaved when
|
|
hdiag-e*sdiag is close to zero) used in cegterg. This
|
|
removes most of the warning messages when using Davidson
|
|
diagonalization. Although the overall performance (number of
|
|
h_psi performed) does not seem to change very much in small
|
|
tests, except pathological cases like ni.band.in in example1,
|
|
it should be wise to have a more stable preconditioning.
|
|
cegterg: use always GEMM instead of GEMV in the update.
|
|
electrons: in a relaxation run perform accurately the first
|
|
iteration after ionic move but reset the diagonalization
|
|
threshold according to the actual self-consistence for the
|
|
following ones.
|
|
|
|
07 apr 2003 D3/Makefile : missing add_efield added
|
|
cegterg, regterg: use GEMM instead of GEMV, do not require
|
|
any longer evc, et to be dimensioned nbndx (et is now
|
|
dimensioned (nbnd,nkstot)) - misc. cleanup
|
|
|
|
03 apr 2003 chdens now can compute the dipole moment of a localized
|
|
charge. (ADC)
|
|
A new routine (add_efield) has been added
|
|
to add a finite electric field with a
|
|
sawlike potential: see PRB 34, 7146 (1986). (by J. Tobik)
|
|
|
|
27 mar 2003 Do not restart bfgs from previous results if
|
|
restart_mode='from_scratch' (this time correct)
|
|
tmp_dir => outdir in reading, everywhere
|
|
misc. cleaning
|
|
|
|
24 mar 2003 calls to mpi_bcast replaced by calls to interface mp_bcast
|
|
Electron-phonon with Vanderbilt according to MW (untested)
|
|
|
|
21 mar 2003 - call to dvqpsi_us in PH/elphon.f90 updated with recent
|
|
changes (could cause core dump)
|
|
- local_dos.f90 compilation error in parallel case
|
|
- more mpi_bcast => mp_bcast, misc. cleaning
|
|
|
|
20 mar 2003 - relaxation using damped dynamics can be used keeping fixed
|
|
last fixatom atoms (with the same input procedure as the bfgs
|
|
minimization).
|
|
- LDA+U part has been modified in order run also in the not
|
|
spin-polarized case (some testing still neeeded).
|
|
- Davidson diagonalization returns best estimate for
|
|
eigenvalues and eigenvectors also in the case that not all
|
|
roots have converged. This is more consistent and should
|
|
somehow alleviate the problem of WARNING messages in scf and
|
|
band structure run.
|
|
- Number of beta function in pseudopotentials increased to 8.
|
|
|
|
19 mar 2003 fix for problem when reading local potential fixed again
|
|
Make.pc_abs fixed, minor documentation update
|
|
Wrong call to sgama in PH/star_q.f90 fixed
|
|
|
|
14 mar 2003 data for preprocessing on parallel machines can be read
|
|
from standard input
|
|
problem when reading local potential on ibm-sp3 fixed
|
|
|
|
13 mar 2003 obsolete core-charge only term (etxcc) removed
|
|
from bfgs.f90 and set_rhoc.f90
|
|
direct calls to mpi_bcast replaced by calls to mp_bcast
|
|
Misc. minor changes
|
|
|
|
11 mar 2003 Startup subroutines of all codes now calls
|
|
mp_start and mp_env mp module subroutines instead of
|
|
mpi_... directly. This is a first step in the direction
|
|
of hiding the communications within a few basic modules.
|
|
|
|
10 mar 2003 "configure" bug for pc cluster and intel 6
|
|
Make.rules_cpp => Rules.cpp, Make.rules_nocpp => Rules.nocpp
|
|
lapack_mkl.f added, __MKL removed
|
|
Make.{fujutsu,sxcross}, compile error in restart.f90 (Guido)
|
|
electrons, punch_band, plot_bands: use the same format
|
|
for reading and writing eigenvalues
|
|
|
|
3 mar 2003 PP/dos.f90: density of state is written in #state/eV vs eV
|
|
(it was written in #state/ryd vs eV) .
|
|
PP/projwave.f90: pwojwfc.x writes on standard output projections
|
|
on atomic states in a "human-readable" format, it writes
|
|
atomic-projected dos on files with self-explanatory names
|
|
( such as 'prefix'.pdos_atm#1(Ni)_wfc#2(d) in example8 ).
|
|
A variable io_choice= {'standard' | 'files' | 'both'} in
|
|
the namelist specifies where output is written.
|
|
example8: generation of pdos added to the example.
|
|
example1-9: modified so that 'cd results' statement is
|
|
executed before 'rm -f $TMP_DIR' one ... Otherwise defining
|
|
the current directory as TMP_DIR would result in removal of
|
|
all files in the example directory.
|
|
|
|
28 feb 2003 filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs
|
|
Misc. T3E fixes
|
|
|
|
27 feb 2003 Misc. installation changes
|
|
|
|
27 feb 2003 Bug in PW/new_ns.f90 (Lixin He) fixed
|
|
Symmetrization of occupation matrix ns needed for LDA+U
|
|
calculations used incorrectly d2 matrices instead of their
|
|
transponse. Similar error corrected also in PP/projwave.f90
|
|
|
|
24 feb 2003 Bug in Gamma/raman.f90 (Xhongjun) fixed
|
|
Bug in PP/work_function.f90 (Pingo) fixed (sort of)
|
|
LIB, LIBS => LIBS in all Makefiles
|
|
|
|
21 feb 2003 Support for lahey compiler added (Verissimo-Alves):
|
|
"error" renamed to "errore", "rnd" to "rndx"
|
|
bug in io_base fixed
|
|
PARA => __PARA
|
|
cinterpolate moved into interpolate
|
|
|
|
11 feb 2003 Support for nec sx6 added (Guido Roma)
|
|
|
|
10 feb 2003 Support for sun completed
|
|
Better checks for q2r.f90
|
|
|
|
10 feb 2003 lda+u stuff modified in order to work also for non-d
|
|
localized orbitals. Hubbard_l=0,1,2,3 are now possible.
|
|
It has been tested that calculations done for Hubbard_l=2
|
|
are reproduced. More testing on non-d material needed.
|
|
|
|
7 feb 2003 module allocate, calls to mallocate, mfree removed
|
|
pointers replaced by allocatable whenever possible
|
|
|
|
-------------------------------------------------------------------
|
|
Date: 29 Jan 2003 Version: pw-1-2-0
|
|
|
|
-------------------------------------------------------------------
|
|
|
|
29 Jan 2003 Variable-cell dynamics: if the simulation starts from scratch,
|
|
remove existing files (e, eal, ave, avec, p, tv) from previous
|
|
simulations, give a warning.
|
|
|
|
28 Jan 2003 More manual and examples updating, license added where missing
|
|
bug in Z* and in dynmat.f90 fixed.
|
|
New chdens from Tone.
|
|
|
|
27 Jan 2003 More manual updating, minor Makefile changes.
|
|
merge of constants.f90 with CPV/FPMD.
|
|
phcom.f90: variable max_irr_dim introduced
|
|
(max dimension allowed for irreps: replaces "iswitch=-3")
|
|
|
|
26 Jan 2003 Manual added and (partially) updated
|
|
|
|
25 Jan 2003 Makefiles modified to work if some directory is missing
|
|
INSTALL file added, pwdocs/INSTALL.obsolete obsoleted,
|
|
README worth reading, misc. cleaning
|
|
|
|
24 Jan 2003 More changes to installation files
|
|
small change in input.f90 to allow use of debugger
|
|
Do not (yet) use UPF format to write PPs in restart file:
|
|
other types of PP will not work
|
|
Documentation of examples, PP in UPF format updated
|
|
|
|
23 Jan 2003 Misc changes to installation files and module finder,
|
|
missing file added to PH - PG + CC
|
|
|
|
20 Jan 2003 Added dielectric tensor calculation with USPP
|
|
(experimental) - AdC
|
|
|
|
19 Jan 2003 NEW DIRECTORY STRUCTURE, O-SESAME, NEW CVS SERVER
|
|
|
|
15 Jan 2003 Two small bugs in the recover fixed (SdG and ADC)
|
|
if disk_io=low or restart_mode=from_scratch remove
|
|
existing restart file if present.
|
|
Recovering with disk_io=high from a disk_io=low run
|
|
is possible. Also the opposite is possible.
|
|
More information on the restarting procedure is echoed
|
|
to the output file.
|
|
Relaxation and dynamics echo the atomic coordinates in the
|
|
output file in the same format used in input.
|
|
When doing damped dynamics relaxation, do not issue a warning
|
|
about dynamics and symmetry. In this case the use of symmetry
|
|
is legitimate.
|
|
|
|
13 Jan 2003 More output format fixes (CC):
|
|
- bug fix for the old style punch (when compiling
|
|
without __NEW_PUNCH ): now it seems to work
|
|
- variables pseudo_dir and pseudop moved to module "io"
|
|
- new module upf_to_internal added
|
|
- in the restart file now the pseudopotentials are stored
|
|
in the upf format. Therefore the code phonon restarts from
|
|
the upf and re-computes the internal variables. It seems
|
|
to work but more check are needed.
|
|
With this new feature we are close to compute phonons using
|
|
the CP codes restart file, this is not yet possible
|
|
because the charge density is still missing in restart file,
|
|
UPF converters: error in format (variable "rel")
|
|
(found by David Vanderbilt)
|
|
|
|
10 Jan 2003 Gamma adapted to recent changes in I/O, misc cleaning
|
|
A bug and alpha compilation problems fixed in chdens (PG)
|
|
|
|
07 Jan 2003 bug fix in io_base.F90, parameters.f90 (CC) :
|
|
- maximum number of k point in read_restart_header
|
|
- check on pseudo dimension modified when reading
|
|
and writing restart
|
|
|
|
04 Jan 2003 new restart and output files (CC)
|
|
- bug fixes, problems with pools fixed
|
|
- io_base changed, a lot of check and a new wave functions writing
|
|
procedure added. The goal is to have a layout independent from i
|
|
the number of processors and pools and compatible with the CP90
|
|
and FPMD-N code
|
|
- parameters.f90 and dimensions.F90 merged
|
|
now parameters.f90 is common to the three codes.
|
|
- restart.F90: the possibility of specifing the amount of data to
|
|
be written has been added. in writefile_new one could specify
|
|
'dim' or 'all' (more will be implemented soon ), in
|
|
readfile_new one could specify 'dim', 'nowave', 'all'
|
|
- new vector igk_l2g ( read igk local to global ) with the mapping
|
|
of g+k vector added ( required to collect all wave functions
|
|
from different processors and pools )
|
|
- __NEW_PUNCH macro temporarily added: without defining this macro
|
|
the saveall procedure is still used to communicate with phonon
|
|
* NOTE * with __NEW_PUNCH active, every time the punch is called,
|
|
the subroutine collect all wavefunctions from different pools and
|
|
dumps everythings in the ".save" file that is independent from
|
|
the procs geometry.
|
|
* NOTE * with __NEW_PUNCH active the PHONON code try to read wave
|
|
function from the "*.wfc" files, if they are not present PHONON
|
|
tries then to read wave functions from the ".save" file.
|
|
For the time being this is the way to proceed if we want to
|
|
calculate phonon with a different processor geometry with
|
|
respect the SCF calculation.
|
|
|
|
03 Jan 2003 bug fixing (SdG):
|
|
- configuration read from file when needed or required.
|
|
- stress calculation in the LDA+U case is now working properly .
|
|
- pool management in parallel case works with the new mp_global
|
|
module. Writing of the pwscf.save file still gives some problem.
|
|
More small changes to the LDA+U stuff, more pointers transformed
|
|
into allocatable allays, some formatting changes.
|
|
UPF specifications updated (PG)
|
|
|
|
28 Dec 2002 More Gamma merging (PG)
|
|
|
|
27 Dec 2002 Beginning of Gamma merging (PG)
|
|
|
|
20 Dec 2002 matdyn can do phonon DOS
|
|
Added tools/lambda.f90 for electron-phonon calculation
|
|
removed tools/dos.f90 (obsolete)
|
|
Minor changes in Gamma forces and stresses
|
|
NC to UPF converter: wrong core corr for analytical PP
|
|
|
|
18 Dec 2002 PG:
|
|
Minor change in input suggested by Tone:
|
|
ngauss => smearing ('gaussian', 'methfessel-paxton' etc)
|
|
call to "system" (alpha only) removed to prevent conflict
|
|
with namelist "system" (Guido Roma)
|
|
matdyn modified to handle phonons at q=0
|
|
CC:
|
|
array ig_l2g, that will be used to map local and global g
|
|
vector index, added to pwcom. This array is required to
|
|
collect wave functions across processors following a well
|
|
defined g vector orders, the same order as in CP90 and FPMD-N
|
|
variable ngm_g, ngms_g, ngm_l and ngms_l added to store local
|
|
and global number of g vectors.
|
|
pool-related globally accessible variables added to the module
|
|
mp_global
|
|
global and local number of g vectors computed in data_structure
|
|
ggen modified to build local to global g vectors index map!
|
|
To be tested in parallel execution with processor pools active!!
|
|
|
|
17 Dec 2002 LDA+U forces and stress implemented. Atomic wavefunctions used
|
|
in the definition of LDA+U projector are NOT orthogonalized in
|
|
order to simplify the computation of the above quantities.
|
|
"nosym" option should now work also for automatically generated
|
|
k-point grids. Misc cleanup.
|
|
Initialization of starting_magnetization fixed
|
|
|
|
12 Dec 2002 Behavior of "nosym" option changed: if nosym = .true. do not
|
|
force k-points to cover the entire BZ. Misc cleanup.
|
|
|
|
9 Dec 2002 Converters updated to recent UPF changes
|
|
|
|
6 Dec 2002 Fixed Gamma-only forces for US case (addusforce was wrong)
|
|
Fixed confusing error message if tmp_dir does not exist
|
|
Max l for Q functions dynamically calculated
|
|
|
|
5 Dec 2002 mixing modified so as to mix also LDA+U stuff.
|
|
|
|
4 Dec 2002 Minor changes to UPF format
|
|
Minor bug in UPF reading fixed (upf%typ was not defined properly
|
|
if not US).
|
|
Small changes in LDA+U.
|
|
|
|
3 Dec 2002 clean-up: iprint -> iverbosity, kwrite -> iprint
|
|
Restart from files (configuration,potential,wfc) should
|
|
work. In order to do so the code writes pot/rho files at each
|
|
iteration and wfc at convergence even if disk_io='default'.
|
|
If disk_io='high' the code attempts to restart from detailed
|
|
history of the interrupted run.
|
|
Files old1pot, old2pot in update_pot renamed 'prefix'.oldrho
|
|
and 'prefix'.oldrho2 in similarity to 'prefix'.oldwfc and
|
|
'prefix'.oldwfc2
|
|
|
|
2 Dec 2002 Added Gamma-only scf and phonon code (experimental)
|
|
|
|
29 Nov 2002 Added support for Hitachi. Indentation and cleanup.
|
|
ecut(:) removed in data_structure as well.
|
|
|
|
28 Nov 2002 clean-up: iswitch.gt.4 removed everywhere;
|
|
input_pot and output_pot removed, use prefixed filenames;
|
|
rename beta(:)->mixing_beta, and ecut(:)->ecutwfc everywhere.
|
|
File prefix.config and variable startingconfig='file'|'input'
|
|
introduced in order to allow to restart from an interrupted
|
|
relaxation or dynamics even when disk_io.ne.'high'...
|
|
Restart still to be changed accordingly.
|
|
|
|
26 Nov 2002 Variable "becp" put in a separate module
|
|
(needed for inclusion of Gamma-point version).
|
|
Convergence thresholds for minimization also apply
|
|
to damped (Beeman) dynamics that now stops if they are
|
|
fulfilled before completing all nstep ionic steps.
|
|
|
|
25 Nov 2002 input_pot variable suppressed. Feature replaced by
|
|
startingpot='atomic' or 'file'
|
|
Starting diagonalization threshold (ethr) modified accordingly:
|
|
when startingpot=='atomic' ethr is initially loose;
|
|
when startingpot=='file' (always for nscf and phonon) starting
|
|
potential is expected to be good and ethr is tight from the
|
|
beginning.
|
|
|
|
22 Nov 2002 atomic labels are set to (len=3) everywhere
|
|
Version number updated
|
|
|
|
21 Nov 2002 use of input variable calculation, ion_dynamics and
|
|
cell_dynamics modified. calculation define more specifically
|
|
the kind of computation to be performed (scf,nscf,phonon,
|
|
relax,md,vc-relax,vc-md) and the other variables provide
|
|
possibilities for additional tuning. see INPUT_PW for details.
|
|
length of character variables atm and atom_label incresed to 3.
|
|
freq_pw renamed to gauss_freq (a less pw-centered name).
|
|
Variables psi(:,np) and aux(:,:) explicitely zeroed before
|
|
use in order to avoid ZGEMV and ZGEMM to return garbage if
|
|
they are undefined.
|
|
|
|
14 Nov 2002 CELL_PARAMETER card should be correct
|
|
Added support for sun machines
|
|
POINTER => C_POINTER
|
|
|
|
13 Nov 2002 INPUT_PW updated
|
|
sp4 problems:
|
|
freq renamed to freq_pw
|
|
(name used by hardware performance monitor)
|
|
Makefiles changed to allow loader different from compiler
|
|
*.f90 allowed also by ibm with appropriate flag
|
|
cegterg: change pointers to allocatable
|
|
|
|
12 Nov 2002 More (extensive) input changes
|
|
|
|
07 Nov 2002 Serious numerical problem with spherical harmonics
|
|
Converter from CP format to UPF fixed
|
|
|
|
04 Nov 2002 UPF reading recast in a more portable (to other codes) way.
|
|
addusforce: don't do anything if there aren't any US PP
|
|
|
|
21 Oct 2002 Variables for lda+U added to new input
|
|
Serious bug in conjugate-gradient diagonalization
|
|
(cinitcgg.F90) fixed
|
|
bcast_input did not compile on parallel machines
|
|
some cleaning here and there
|
|
|
|
21 Oct 2002 Variable Hubbard_alpha added. It is used in the calculation
|
|
of Hubbard_U. Minor typographical changes in some routines
|
|
|
|
16 Oct 2002 input: dynamics + constraints, isolve suppressed
|
|
|
|
15 Oct 2002 unexpected energy window plotted by pplib/dos.x .
|
|
sph_bes and qvan2 modified for L=3 pseudopotentials
|
|
|
|
10 Oct 2002 Missing input variables added to input.F90
|
|
Fixed a mismatch between where the potential is
|
|
and where it is read from.
|
|
Bug in pplib/chdens.F90, pplib/average.F90 fixed
|
|
Makefile, other minor changes in pslib/
|
|
|
|
1 Oct 2002 L=3 pseudopotentials should work for both NC and US PP:
|
|
ylmr2 and d_matrix rewritten, init_us_1 modified.
|
|
read_pseudo_pswfc now reads properly atomic wavefunctions
|
|
in the UPF format.
|
|
|
|
20 Set 2002 Minor changes preliminary to l=3 implementation in US PP
|
|
|
|
19 Set 2002 New input - works also in parallel
|
|
|
|
-------------------------------------------------------------------
|
|
Tag: pw-newmix
|
|
|
|
23 Aug 2002 Memory leak in mix_rho (rhoutsave not deallocated) fixed
|
|
Compilation problems in electrons with old xlf compiler fixed
|
|
Documentation update
|
|
|
|
22 Aug 2002 ibrav=0 case added to postprocessing
|
|
"call remove" has been removed
|
|
|
|
21 Aug 2002 new charge density mixing schemes added.
|
|
Four (4) mixing schemes are available according to the value
|
|
of the variable mixing_style in the namelist.
|
|
mixing_style='potential' (default): the same as before
|
|
mixing_style='plain': charge density mixing where a step
|
|
(of lenght beta) in the delta_rho=rho_out-rho_in
|
|
direction is taken.
|
|
mixing_style='TF': charge density mixing where delta_rho is
|
|
screened with a homogeneous TF model.
|
|
mixing_style='local-TF': charge density mixing where delta_rho
|
|
is screened with a local-density dependent TF model.
|
|
The scf accuracy control variable dr2 should now provide a
|
|
fairly good estimate of the error in the energy due to lack of
|
|
selfconsistency. The scf threshold tr2 has therefore to be set
|
|
accordingly. Setting of threshold ethr also revisited.
|
|
Force scf correction should be ok, as well as relaxation settings
|
|
(possibly being more strict than really needed).
|
|
No effort was made yet to recover form interrupted runs or treat
|
|
properly restart from potential/charge of previous similar runs.
|
|
|
|
Date: 20 Aug 2002 Version: pw-1-1-2
|
|
Changes with respect to version pw-1-1-1 :
|
|
-------------------------------------------------------------------
|
|
more UPF converter and miscellaneous cleanup
|
|
added support (maybe) for beowulf clusters with intel compiler
|
|
|
|
19 Aug 2002 Added possibility to calculate DOS from Emin to Emax (Tone)
|
|
Some cleanup of converters to UPF
|
|
|
|
17 Aug 2002 new PP_FORMAT implemented in PWSCF.
|
|
Tested on:
|
|
Al.vbc, As.gon, Pb.bhs3, (Analytical NC: minor differences due
|
|
to conversion of the local potential
|
|
to numerical form)
|
|
Fecc.mt, (Numerical NC: no differences)
|
|
CuUS.RRKJ3,FeUS.RRKJ3,NiUS.RRKJ3 (New US: no differences)
|
|
Au.vdb, (original US: no differences)
|
|
Test on more pseudopotentials welcome.
|
|
PP converters in pslib now produce pseudo in the new format.
|
|
Some fixing was needed but now things seems to work.
|
|
More testing welcome.
|
|
More sensible layout of PP_INFO field and of PP information
|
|
printed by PWSCF needed.
|
|
|
|
29 Jul 2002 bugs in new version of projwave (both scalar and
|
|
parallel case) fixed
|
|
|
|
23 Jul 2002 projection on atomic states moved from postproc to
|
|
a separate program "projwfc.x". More readable output.
|
|
More Makefile fixes (origin)
|
|
|
|
19 Jul 2002 obsolete system/Makedeps* removed.
|
|
BUGS file updated.
|
|
Misc. fixes (thanks to Palaiseau people):
|
|
kfac was not deallocated in stres_knl,
|
|
tmp_dir too short in bcast_input,
|
|
various Makefile fixes (to be verified).
|
|
|
|
12 Jul 2002 Fast 3d plot in pplib/chdens available
|
|
Check presence of argument "-npool N" in para/startup
|
|
(some PC compilers give an error otherwise)
|
|
|
|
10 Jul 2002 Only one "filpun" file is written in the parallel case
|
|
(but the wavefunction file is still distributed):
|
|
pwlib/openfil, saveall, punch, read_file modified,
|
|
documentation updated.
|
|
Error in phlib/stop_ph due to use of uninitialized
|
|
variable (iunres instead of iunrec) fixed
|
|
|
|
09 Jul 2002 pwlib/gen_us_dj: the definition of the first point for
|
|
which the spherical bessel functions are computed is
|
|
now consistent with the check performed in sph_bes.F90.
|
|
(Problem pointed out by Shobhana Narasimhan)
|
|
|
|
09 Jul 2002 pplib/plot_io : read/write also atom name, type, charge,
|
|
use nr3 and not nrx3 to write/read
|
|
pplib/chdens, average, modified accordingly, various cleanup
|
|
sph_dhar removed and replaced by dylmr2,
|
|
gen_us_dy modified accordingly
|
|
|
|
08 Jul 2002 sph_har removed and replaced by ylmr2
|
|
init_us_2, gen_us_dj, atomic_wfc updated accordingly
|
|
restart=.false. by default (documentation updated)
|
|
Misc. cleaning and indenting
|
|
New version of aainit: should be easier to generalize
|
|
to higher l (SdG)
|
|
|
|
02 Jul 2002 machine.h, Make.* modified : all preprocessing options
|
|
can be given directly in the Make.* file, no need to
|
|
make changes in the code - documentation updated
|
|
More cleaning and indenting
|
|
|
|
28 Jun 2002 Support for Fujitsu added (Guido Roma)
|
|
Various Alpha fixes (Francesco Antoniella and others):
|
|
Make.alpha updated (correct preprocessing options),
|
|
pwlib/cft_3.F90 for dxml/cxml libraries, pwlib/scnds.F90,
|
|
uninitialized variable in pwlib/read_pseudo.F90 (scan_begin)
|
|
pplib/elf.F90, pplib/voronoy.F90 compilation problems
|
|
pplib/punch_band.F90 modified to write an output that
|
|
can be read by new file tools/band_plot.f90
|
|
(Francesco Antoniella)
|
|
KIND => kind everywhere
|
|
readin: tests for lsda are needed only by scf calculations
|
|
nh statically dimensioned
|
|
some obsolete variables removed
|
|
Make.t3e updated (CINECA-specific stuff removed)
|
|
|
|
3 Jun 2002 Fixed a problem with restart file introduced by the last
|
|
changes. klen, dircls, remove removed.
|
|
|
|
31 May 2002 Doc update, more readin.F90 cleaning
|
|
Non-lscf calculation closes correctly files (small changes
|
|
to electrons, pwscf, ions)
|
|
No more node number added to sequential files for the first
|
|
processor in parallel execution (seqopn); diropn cleaned
|
|
|
|
30 May 2002 ltetra is now distributed in bcast_input
|
|
|
|
30 May 2002 INPUT_PW, Make.pc_abs updated, cleanup of readin.f90
|
|
|
|
15 May 2002 Documentation update, problems in Makedeps
|
|
|
|
10 May 2002 added directory Doc/ containing web pages
|
|
some variables moved from module para.f90 to data_structure.F90
|
|
|
|
Date: 7 May 2002 Version: pw-1-1-1
|
|
Changes with respect to version pw-1-1-0 :
|
|
-------------------------------------------------------------------
|
|
|
|
add input check on presence of gaussian broadening for LSDA
|
|
restart_in_ions : do not destroy vnew, it is needed in
|
|
force calculation (scf correction term)
|
|
|
|
18 Apr. 2002 gradcorr, dgradcorr: two FFTs spared
|
|
cgracsc moved to pplib/ (not used in any other place)
|
|
file BUGS added
|
|
fixed bug in stres_us for non-us PP and one k-point
|
|
(same problem of force_us, see 5 Apr.)
|
|
newd does not waste cpu time if no US PP's are present
|
|
projection on atomic wavefunctions (projwave.F90)
|
|
now works also for atoms with semicore states.
|
|
dynmat.x: added calculation of IR cross sections,
|
|
write correct displacement patterns in "molden" format.
|
|
Misc. indentation and cleaning
|
|
indexes, indeces => "indices"
|
|
|
|
8 Apr. 2002 same changes as in the f77 version in order to fix a few
|
|
problems in the parallel version of d3tot: klen function
|
|
is declared external whenever is used; reading/writing
|
|
of fildrho is performed by the first node of each pool;
|
|
npwq is defined in d0rhod2v.F also when lgamma is .true.;
|
|
routine symd0rho is called by psymd0rho even if nsymq=1.
|
|
A couple of more partial contributions to d3mat are written
|
|
on disk if wraux=.true.
|
|
|
|
5 Apr. 2002 force_us did not work for non-us PP and one k-point
|
|
(as a consequence of a change introduced in sum_band)
|
|
|
|
27 Mar. 2002 Make.rules.ibm corrected (again)
|
|
pplib/stm.F: stm_wfc_matching was incorrect
|
|
(thanks to Maria Peressi)
|
|
pwlib/cegterg.F90: removed spurious \ introduced yesterday
|
|
|
|
26 Mar. 2002 Indentation and cleaning of several routines.
|
|
phlib/dynmatcc.F90 heavily modified.
|
|
Only pseudopotential arrays including structure factors
|
|
are now used: the meaning of variables nkb and vkb has
|
|
changed (they replace variables nkbtot and allvkb),
|
|
many routines (mostly in d3lib/) changed accordingly,
|
|
pwlib/apply_phase.F90 deleted.
|
|
system/Make.alpha, pwlib/readin.F90 modified, added
|
|
system/Make.alphaMPI (Guido Roma, Giovanni Cantele).
|
|
pwlib/cegterg.F90: useless operations not performed
|
|
at the end, aux is as big as needed (and not any more)
|
|
|
|
21 Mar. 2002 h_1psi, s_1psi replaced by wrapper routines that call
|
|
h_psi, s_psi ; add_1vuspsi deleted, misc. cleaning
|
|
|
|
20 Mar. 2002 fixed compilation error in tools/dynmat (thanks to B.R.Sahu)
|
|
Make.rules.ibm corrected
|
|
Warnings in include/error_handler and tools/q2r fixed
|
|
|
|
19 Mar. 2002 various Makefiles fixes
|
|
dgradcorr not called if gradient corrections absent
|
|
(Portland compiler did not like it)
|
|
|
|
Date: 15 March 2002 Version: pw-1-1-0
|
|
|
|
-------------------------------------------------------------------
|
|
12 Mar. 2002 More complex(16) fixed, misc. cleaning
|
|
|
|
8 Mar. 2002 Fixed bug in dvpsi_e.F that could yield bad dielectric tensors
|
|
and effective charges (there was an inconsistency in
|
|
indexing of pseudopotential arrays)
|
|
|
|
6 Mar. 2002 Potential problem in 2N+1 fixed: Patterns are now written
|
|
by phonon and read (and not generated again) by d3tot.
|
|
This should guarantee consistency between the two sets.
|
|
|
|
6 Mar. 2002 More compilation errors for parallel machines
|
|
Function "capital" replaced with one that PG compiler likes
|
|
|
|
5 Mar. 2002 Small changes to compile on SP3 the phonon program
|
|
Support for PGI compiler added
|
|
Bug in mallocate fixed
|
|
|
|
4 Mar. 2002 ported changes to dos.f from 1.0.2
|
|
|
|
1 Mar. 2002 Updated README.INSTALL
|
|
|
|
14 Feb. 2002 changes parallel to those made in 1.0.2 are introduced
|
|
pwlib/readin.F90: / / => //
|
|
|
|
12 Feb. 2002 changes parallel to those made in 1.0.2 are introduced
|
|
|
|
25 Jan. 2002 tools converted
|
|
Synchronization with latest f77 version
|
|
Support for Intel compiler
|
|
Misc. cleaning
|
|
|
|
20 Dec. 2001 d3lib completely converted, misc. cleaning
|
|
|
|
19 Dec. 2001 Added pplib (untested), d3lib (does not work)
|
|
Misc. cleaning, removed spurious files
|
|
|
|
18 Dec. 2001 Initial f90 release
|