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ChangeLog
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2011-05-13 01:15 xavier
* [r7893] .: 1.1.0 release of libxc.
2011-05-12 16:12 xavier
* [r7882] Created libxc 1.1 branch.
2011-05-12 15:57 xavier
* [r7881] Libxc now defines XC_GGA_XC_LB to point to XC_GGA_X_LB.
This keeps
compatibility.
2011-05-11 12:46 marques
* [r7863] Added the Thakkar approximation to the kinetic energy
density. I believe that this concludes the GGAs for tau (at least
I do not have any further on my list)
2011-05-11 10:19 marques
* [r7862] The 4 versions of the PBE for kinetics by Tran and
Wesolowski
2011-05-11 10:01 marques
* [r7861] Small bug corrected
2011-05-11 09:57 marques
* [r7860] The correlation version of the previous functional
2011-05-11 09:17 marques
* [r7859] Added the APBE functional (both X and K, I will implement
C now)
2011-05-01 01:17 xavier
* [r7827] Missing deallocations in libxc.
2011-05-01 00:07 xavier
* [r7826] The destructor of the gga_c_pbe functional was missing.
2011-04-21 13:26 marques
* [r7739] An unused variable was left behind. Thanks David.
2011-04-20 20:04 marques
* [r7733] Sorry for the mess. Let's see if it compiles now.
2011-04-20 14:04 marques
* [r7731] Sorry forgot two "M"
2011-04-20 14:02 marques
* [r7730] New functional, a modified Becke 88 for proton transfer
reactions.
2011-04-18 14:18 micael
* [r7720] * Two functionals had the same identifier.
2011-04-16 19:12 micael
* [r7711] * Fixed AM05 correlation for very small densities.
2011-04-15 10:06 marques
* [r7707] Also v2rho2 is well calculated in spin polarized mode.
Now it is only missing v2sigma2 and v2rhosigma
2011-04-01 09:42 marques
* [r7659] Now the VW term is defined withour the TF part as
requested by Micael
2011-04-01 08:59 marques
* [r7658] Sorry I had left some bugs around
2011-04-01 08:57 marques
* [r7657] Added the kinetic counterpart of PW91
2011-03-31 15:22 marques
* [r7653] Another bunch of functionals for the kinetic energy.
These ones are all absed on a Pade approximant.
2011-03-30 13:02 marques
* [r7647] Added the dePristo and Kress GGA for the kinetic energy
density
2011-03-30 12:17 marques
* [r7646] Bug fix in K_OL2. The formula was not correct.
Added the functional X_OL2, but I have very strong reasons to
believe that the formula in the paper is wrong.
2011-03-28 16:15 micael
* [r7635] * The lambda parameter in the TflW functionals was not
set correctly.
2011-03-28 15:30 micael
* [r7633] * Another KED functional that was labeled as exchange.
2011-03-28 15:06 micael
* [r7629] * A couple of KED functionals were labeled as exchange
functionals.
2011-03-28 15:02 marques
* [r7628] Rename the LB functional as "exchange", otherwise octopus
can not sum the PW92 correlation to it.
Added a modified LB potential by the Amsterdam group
2011-03-27 05:10 dstrubbe
* [r7626] Fixed typos and funny characters in libxc.
2011-03-25 13:23 marques
* [r7615] An assert was wrong
2011-03-25 13:23 marques
* [r7614] Added a kinetic version of the PW86 exchange functional
2011-03-25 13:05 marques
* [r7613] Sorry, a factor was wrong
2011-03-25 13:04 marques
* [r7612] Another version of becke 88 for the kinetic energy
density
2011-03-25 11:30 marques
* [r7611] Bug fix: in the case of the kinetic energy density, I was
using the wrong power in the definition of x. It should always be
4/3 and not 5/3
2011-03-24 14:14 marques
* [r7604] Added a new LDA functional for the kinetic energy
2011-03-24 13:24 marques
* [r7603] Again problems with the pre-factors. Hopefully this way
of doing things is a bit more robust.
2011-03-24 11:01 marques
* [r7602] Two more kinetic functionals OL1 and OL2
Fixed one reference (thanks Tobias)
2011-03-24 08:46 marques
* [r7601] Yes, you were right Tobias. Thanks.
2011-03-23 14:33 marques
* [r7598] Now the LLP kinetic functional shares the same routine as
B88
2011-03-23 14:11 marques
* [r7597] Added a bunch of functionals of the form gamma T_TF +
lambda T_vW
2011-03-22 16:09 marques
* [r7590] Sorry, forgot an } and had an error in a comment
2011-03-22 16:00 marques
* [r7589] Corrected the value of K_FACTOR_C to the correct
spin-polarized and including the factor of 2 from our definition
of tau.
Added the von Weiszaecker functional
2011-03-21 15:45 marques
* [r7588] New kinetic energy GGA (actually the first of all), the
Lee, Lee and Parr functional
2011-03-18 15:15 micael
* [r7573] * Now I think the constant in the Thomas-Fermi functional
is finally correct.
2011-03-18 10:24 micael
* [r7572] * A constant was wrong in the Thomas-Fermi kinetic energy
functional.
* Definition of XC_KINETIC was missing from libxc_master.F90.
2011-03-03 13:23 marques
* [r7533] Added a very simple exchange functional, the Herman
X\alpha\beta functional. This is perhaps the first GGA for the
exhange
2011-03-02 12:42 marques
* [r7521] I rewrote lyp to the new framework. Now the file is half
the size as before, and it will be easy to get the second
derivatives.
2011-03-02 12:42 marques
* [r7520] There was a problem in the b86 functional. First, what I
called b86_r was in fact b86. Then my b86 had a wrong
coefficient. So I deleted b86_r and rewrote in a clearer way b86.
2011-03-02 12:41 marques
* [r7519] Some programs pass negative densities to libxc. This
commit should fix many of the functionals in this case.
2011-02-28 11:11 marques
* [r7507] Added a new GGA correlation functional: Wilson and
Ivanov. Note that this functional only has a spin-unpolarized
version
2011-02-24 15:26 marques
* [r7493] *) Added the Gombas interpolation of the correlation
energy
*) Corrected a numerical coefficient in the RPA functional
*) A factor of 1/2 was missing in the ML functional
2011-02-23 10:29 marques
* [r7490] Sorry, just realized that I used // comments...
2011-02-23 10:28 marques
* [r7489] Added a new GGA functional (WL) and more importantly,
added a new framework for GGA correlations. Most GGA correlations
will be adapted to this new framework in the future. Note: the
second derivatives in the spin polarized case are still missing.
2011-02-18 11:33 xavier
* [r7479] An attempt to fix the libxc problem in nowii.
2011-02-17 13:10 marques
* [r7471] Patch by Janne.Blomqvist@tkk.fi:
The attached patch does some minor optimizations and cleanups,
mostly
replacing usage of pow() with cbrt() as pow() can be somewhat
expensive.
- Add tests for sqrtf, cbrtf, cbrt in configure.ac
- Add SQRT and CBRT macros to xc_config.h
- pow => POW if argument is FLOAT
- sqrt => SQRT if argument is FLOAT
- cbrt => CBRT
- POW(x, 1.0/3.0) => CBRT(x)
- POW(x, -1.0/3.0) => 1.0/CBRT(x)
- POW(x, 1.0/2.0) => SQRT(x)
- POX(x, -1.0/2.0) => 1.0/SQRT(x)
- POW(x, 1.0/4.0) => SQRT(SQRT(x))
- sqrt(2.0) => M_SQRT2
Some of the pow(x,y) optimizations above can be done
automatically by
the compiler if one enables -ffast-math (or equivalent) but due
to
different corner-case behavior the compiler cannot enable them
otherwise (e.g. sqrt(-0.0) == -0.0 != pow(-0.0, 1.0/2.0) ==
+0.0). See
e.g.
http://gcc.gnu.org/bugzilla/show_bug.cgi?id=25620
http://gcc.gnu.org/bugzilla/show_bug.cgi?id=43419
http://gcc.gnu.org/bugzilla/show_bug.cgi?id=42694
http://gcc.gnu.org/bugzilla/show_bug.cgi?id=28252
I ran the testsuite, and while I did get some failures I also got
exactly the same failures with the trunk, so as far as the
testsuite
is concerned the patch does not affect the numerics in any way.
2011-02-14 13:12 marques
* [r7456] Flag XC_FLAGS_3D was missing from the hybrid functionals
2011-02-02 13:14 marques
* [r7394] Some debug lines were forgotten...
2011-02-02 00:37 dstrubbe
* [r7388] Corrected typos.
2011-01-25 12:59 marques
* [r7329] There was still one inline left. This seems to be the
source of the confusion of the xlc compiler...
2011-01-25 12:49 marques
* [r7328] Tried to remove inline to see if nowii compiles libxc
2011-01-25 12:45 marques
* [r7327] *) changed the order of files in makefile.am to see if it
helps with nowii
*) Added fxc for the BR functional
2011-01-19 23:21 xavier
* [r7287] Changed the macro used to initialize libxc so it works
with old
libtool versions.
2011-01-18 20:46 dstrubbe
* [r7285] Fixed PGI compilation error via missing prototype.
PGC-S-0043-Redefinition of symbol, xc_gga_k_tflw_set_params_
(gga_k_tflw.c: 55)
2011-01-18 19:39 dstrubbe
* [r7284] * Added hyphen, changed m-dash to hyphen (for page
numbers) which could render strangely.
* The new file was missing .c in the Makefile.
2011-01-18 15:34 marques
* [r7283] Another kinetic energy functional
2011-01-18 15:13 marques
* [r7282] Added a new kinetic energy functional
2011-01-16 05:52 xavier
* [r7277] Some optimization for lda_xc_teter93.
2011-01-16 04:18 xavier
* [r7276] Some optimizations for libxc:
* Defined a faster function calculate to f(z). It calculates all
the
required derivatives at once, and avoids the calculation if the
system
is unpolarized.
* The new function is used by the lda_xc_teter93 functional.
2011-01-02 04:53 xavier
* [r7217] By default libxc is now compiled statically. This will
probably save a
lot of problems for users (and for us).
2010-12-16 14:01 marques
* [r7190] Had a misplaced ';'
2010-12-16 13:47 marques
* [r7189] Finished the interface for the fxcs in the meta-ggas.
Moreover, I think now that the TPSS exchange fxc is correct.
2010-12-15 16:19 marques
* [r7179] The rest of the derivatives are there. I will test it
more thoroughly tomorrow, and finish to change the interface to
include also the derivatives of the laplacian of rho.
2010-12-15 15:39 marques
* [r7177] First steps at the second derivatives of the meta-GGAs.
Several things are already OK for the tpss (exchange) but there
are still some terms missing.
2010-12-14 09:54 marques
* [r7172] BUG fixes:
*) Fxc was missing from AM05 flags (thanks to Gian-Marco
Rignanese)
*) Vxc was wrong for x TPSS. Now I get exactly the same results
as GPAW
2010-12-08 13:40 marques
* [r7147] Bug fix. Thanks to Gian-Marco Rignanese for this!
2010-11-02 19:24 olivares
* [r7067] Had to correct the safe_allocate_A calls that sometimes
certain compilers go crazy about when commented
2010-10-29 20:55 marques
* [r7056] test
2010-10-29 08:55 marques
* [r7055] test
2010-10-29 08:25
* [r7054] test
2010-10-25 18:29 dstrubbe
* [r7049] A correction to my r7041: now the right modules are
associated in the single/double precision cases. This solves the
warnings about redefining a rule for these targets.
2010-10-25 16:52 micael
* [r7048] TPSS correlation is not an exchange functional ;)
2010-10-25 13:15 marques
* [r7046] Should not divide by zero in P86
2010-10-25 12:04 marques
* [r7045] Becke functionals should not divide by zero when the
density is zero ;)
2010-10-25 11:37 marques
* [r7044] Bug fix: KT1 and KT2 were completely wrong.
2010-10-25 11:13 marques
* [r7043] Bug fix: rge2 was not working.
2010-10-20 20:19 dstrubbe
* [r7041] Added some missing rules and dependencies in libxc.
Running a parallel make failed miserably before this, although
evidently it just happened to work anyway in serial. Something is
still not perfect since I get these warnings after "make -j
install":
Makefile:817: warning: overriding commands for target
`xc_f90_lib_m.mod'
Makefile:811: warning: ignoring old commands for target
`xc_f90_lib_m.mod'
Makefile:817: warning: overriding commands for target
`xc_f90_types_m.mod'
Makefile:811: warning: ignoring old commands for target
`xc_f90_types_m.mod'
2010-10-18 14:40 marques
* [r7034] Now the 1D CSC for beta=1 has a spin dependence
2010-10-14 15:10 marques
* [r7032] Added the second-order gradient expansion of the kinetic
energy functional.
2010-10-14 14:19 marques
* [r7031] Updated the citations. Thanks Tobias!
2010-10-14 14:14 marques
* [r7030] Added the Thomas-Fermi functional for the kinetic energy
density.
2010-10-14 12:27 marques
* [r7029] Added two new functionals, Keal and Tozer version 1 and
2.
2010-10-05 12:42 marques
* [r7023] Added a new functional: a reparemetrization of PW86 to be
used in vdW calculations.
2010-09-28 16:34 micael
* [r7022] The exchange potential of the Becke-Johnson MGGA type
should be zero if the density is zero in order to avoid getting
some NaN.
2010-08-17 17:57 dstrubbe
* [r6939] *) Made two tests run for MPI as well as serial. There
doesn't seem to be any reason they shouldn't be run in parallel.
*) Updated Coordinates block to only have the appropriate number
of dimensions in these tests.
*) Typo.
2010-08-17 07:14 juho
* [r6938] Wrong sign (the equation is solvable down to -1), wrong
return value. Returning zero gives us an effective lda
approximation. See PRB 76, 235314, page 4.
2010-08-16 11:54 juho
* [r6934] Corrected the sign of the PRP10 correction
2010-08-16 11:01 juho
* [r6933] PRHG10 2D exchange functional along with optional PRP10
exchange correction. See:
http://prb.aps.org/abstract/PRB/v76/i23/e235314 and
http://prb.aps.org/abstract/PRB/v81/i11/e115108
2010-08-02 23:26 xavier
* [r6898] * Removed some debugging output.
2010-08-02 20:04 xavier
* [r6897] * The XC potential for BR89 class of functionals is not
set to zero
for low density and tau. This fixes the problem with the cusp.
The
problem for low densities remains.
* The solution of the non-linear equation in the BR89 functionals
works properly for small positive values.
2010-07-29 14:10 marques
* [r6880] Added reference to Slater's Xalpha method.
2010-07-26 08:30 marques
* [r6859] Bug fix in the Fortran interface of f90_hyb_gga_exx_coef.
Thanks to Tyrel M. McQueen and John Kay Dewhurst for this one ;)
2010-07-14 19:04 dstrubbe
* [r6819] autoconf on libxc is failing on some systems and
demanding this line.
2010-07-09 12:49 marques
* [r6804] As octopus is vulgaris, then libxc can be ordinarius
2010-07-09 12:43 marques
* [r6801] Changed the version number to 1.0
2010-07-06 12:02 marques
* [r6781] Added another functional to the PBE family of
functionals. Another one from Scuseria, the RGE2, both the
exchange and the correlation part.
2010-06-13 12:44 acastro
* [r6722] Roll back to previous version (6720), since the idea of
moving the
obsolete variables to one place was not so good...
2010-05-27 21:58 xavier
* [r6665] Improved the numerical accuracy of the non-linear solver
in the BR89
class of MGGAs. This means that the equation converges for all
values
of the rhs and the bisection is no longer needed.
2010-05-26 08:02 marques
* [r6659] Forgot an else
2010-05-26 07:58 marques
* [r6658] Added the parametrization of the CSC functional for the
soft Coulomb interaction and a=0.5
2010-05-05 19:09 olivares
* [r6604] Returned INSTALL to its original configuration
2010-05-05 15:25 olivares
* [r6601] updates on the electrostatic boundary conditions
2010-03-25 10:48 xavier
* [r6390] Moved the definition of XC_FAMILY_KS_INVERSION to
octopus. Since libxc
is an independent library we should keep it separated from
octopus
specific variables. Anyway we should find a better way to deal
with
this situation.
2010-03-25 08:15 appel
* [r6389] Adding KS inversion as a new family of functionals
in a spirit similar to OEP. There is now a new module
xc_ks_inversion_m that contains most of the inversion
code. I have adapted the 'old' runmode invert_ks to
use this new infrastructure.
To deal with dependencies I had to move the eigensolver
module from scf to system (as suggested by Miguel). This
is analogous to the linear solver in the case of OEP.
Not all things are in place yet to use the functional
family in the general case, however the old runmode
should work as before.
2010-03-24 08:27 marques
* [r6383] I believe this is the correct way of handling the
dependencies. Sorry, I
had this lingering around already for a couple of weeks, but I
forgot to
commit it.
2010-03-23 18:34 xavier
* [r6380] Another attempt to get dependencies right.
2010-03-23 18:14 xavier
* [r6379] My "fix" for libxc makes things worse. Someone knows how
to fix this?
2010-03-23 17:36 xavier
* [r6378] A hack to fix the dependencies in libxc.
2010-03-22 16:46 xavier
* [r6372] Fixed some autotools warnings in libxc.
2010-03-21 11:06 xavier
* [r6362] Now libxc can deal with compilers that use uppercase
filenames for
modules.
2010-03-20 19:12 xavier
* [r6359] * Now libxc installs the Fortran modules.
* Added a macro to detect the module extension.
2010-03-08 22:28 dstrubbe
* [r6347] *) Improved formatting
*) Added push_sub's
*) Changed single-letter variable
*) Set svn:ignore on another automatically generated file in
libxc
2010-03-06 03:38 dstrubbe
* [r6344] *) Improved formatting and comments
*) Added push_sub's, and removed one that appeared an excessive
number of times in the debugging stack trace
*) Set svn:ignore properties for libxc files generated by libtool
2
2010-03-02 15:55 marques
* [r6334] This is an overkill hack in order for libxc to compile
with different versions of libtool. Let's see what I broke now...
2010-03-02 00:21 dstrubbe
* [r6329] Set svn:ignore for new files being created in libxc.
2010-02-26 16:22 marques
* [r6325] Stupid hack to go around buggy libtool/automake. This
works in tddft.org, let's see the others now.
2010-02-26 15:42 marques
* [r6324] Let's see if this fixes the compilations issues. Needless
to say that it
compiles without problem in my machine... I hate the autotools!
2010-02-26 14:01 marques
* [r6323] Added the option to compile libxc dynamically, and a
target to create
libxc.rpm
I had to use libtool, which led to some problem. Let's see if all
the
architectures are happy with them...
2010-02-09 09:40 marques
* [r6309] Renamed the PS94 functional to the name given in the
original article,
and added a second version of the functional
2010-02-09 09:27 marques
* [r6308] Now also vxc is working for this functional. I will leave
fxc and kxc
for the future ;)
2010-02-08 15:12 marques
* [r6307] Sorry, there was a semi-colon missing
2010-02-08 14:11 marques
* [r6306] Initial implementation of the Proynov and Salahub 94 LDA.
The energy is
working and giving the right results. Now it is time to optimize
and to
compute the derivatives.
Yes, I was also surprised that there are even more LDA
functionals. This
one is anyway different, as it is not a parametrization of the CA
Monte-Carlo data, but uses a quite different approach.
2010-02-04 10:11 marques
* [r6302] Small correction pointed out by Damien Caliste.
2010-02-03 15:58 marques
* [r6301] I finished cleaning the interface of libxc. The release
of 1.0beta will
follow in the next days.
2010-02-01 09:27 micael
* [r6295] *) The calculation of the laplacian of the density was
wrong in the spin-polarized case.
*) A variable was not initialized in libxc for the MGGAs when the
density was bellow the threshold.
*) Some small fixes to the etsf_io output.
2010-01-19 11:29 marques
* [r6265] Several fixes for the bugs found by Xavier while setting
up the xc test.
Fairly trivial things, but anyway quite annoying...
2009-12-15 14:37 marques
* [r6226] Bug fix: there was a "-1" missing in an index which
caused some
compilers to return garbage (which was the correct answer). This
should
fix the 1D test that is currently failing. Please 1D people check
your
calculations!!!!
2009-12-15 12:12 marques
* [r6225] Bug fix in Pulay mixing: a range was wrong in an
allocation
Bug fix in 1D CSC functional: variables were not deallocated
2009-12-08 13:17 marques
* [r6198] *) Bug fix when calculating v2rho2 in mixed GGAs
*) The optPBE_vdW functional was wrong
*) Now xc-reference.pl knows about build directories
2009-12-08 09:02 dstrubbe
* [r6197] *) The kdotp run mode now prints out band velocities,
which in fact needs only the perturbation Hamiltonian and not the
perturbed wavefunctions.
*) Broke up kdotp_output into kdotp_write_degeneracies and
kdotp_write_eff_mass
*) A couple typographical things in LDA C PZ.
2009-12-03 20:17 marques
* [r6190] Bug fixed: this was triggered by the changing of the
thresholds, but it
was there for a long time. Now the tests should pass.
2009-12-02 17:16 micael
* [r6185] More fixes regarding very small densities.
2009-12-02 10:59 marques
* [r6184] Some cleaning regarding very small densities
2009-12-01 09:22 marques
* [r6175] Sorry, this file should not have been committed:
reverting it.
2009-12-01 09:10 marques
* [r6174] 3 new functionals optimized to be used with the Dion et
al vdW
functional. See http://arxiv.org/abs/0910.0438
2009-11-24 13:16 xavier
* [r6128] The macro required by C99 is not available in autoconf
2.59, that is
the one in tddft. So we will have to stay with c89 for the
moment.
2009-11-24 12:51 xavier
* [r6127] Now Octopus and libxc set the C compiler in C99 mode.
2009-11-19 20:49 dstrubbe
* [r6083] A few spelling issues.
2009-11-18 09:53 marques
* [r6077] Added a bunch of 2D GGA functionals. They are still under
testing, so
don't rush to do calculations with them...
2009-11-09 09:03 marques
* [r6046] *) Now the relativistic corrections are also present in
higher
derivatives
*) Corrected warning in the interface of the meta-GGAs
2009-11-09 05:21 dstrubbe
* [r6045] *) Capitalization of SPARSKIT
*) A u-umlaut got turned into garbage in a comment, so I replaced
it with "ue"
2009-11-07 12:20 micael
* [r6040] *) Put the relativistic correction to the exchange part
of the LDA back into libxc.
*) Replaced the Xe UPF pseudopotential with a correct one and
removed all the other UPF pseudos.
*) The SO coupling test is again active.
2009-11-06 09:47 marques
* [r6033] Bug fix: some functionals were not working in 2D.
2009-11-06 07:52 marques
* [r6032] Fixed a couple of bugs:
*) LB94 was not working due to two problems with the interface
*) oct-center-geom was segfaulting due to incorrect
initialization of
geometry
2009-11-03 16:51 micael
* [r6014] The gradient and the laplacian of the density used to
compute the xc potential are now computed directly from the
wavefunctions.
2009-10-30 16:01 micael
* [r6007] *) Bug fixed: the LB94 functional was not working for the
spin-polarized case because of a couple of misplaced brackets.
2009-10-16 08:08 marques
* [r5940] Cleaned up the hybrids. There is no more the specific
interface
hyb_gga_xxx, as the generic gga_xxx handles the requests.
2009-10-13 11:53 marques
* [r5939] Added teh asymptotic expansion fo LB94
2009-10-09 08:36 micael
* [r5933] *) Fixed a couple of bugs in libxc.
*) Changed the initial point for the Newton-Raphton routine in
the Becke & Johnson functional.
2009-10-01 08:30 marques
* [r5923] This corrects the assertion failure of Fulvio
2009-09-25 18:46 dstrubbe
* [r5916] *) In the file xc_oep.F90, an error message is written if
in parallel saying "Full OEP is not allowed with the code
parallel in states." However, the actual condition implemented in
the code is whether it is parallel at all. I'm not sure if the
condition, or the message, is wrong and should be changed.
*) Improvements to documentation, comments, and output.
*) Added and corrected push_sub's.
*) Lengthened some single-letter variables.
*) Alphabetized module lists.
*) Made tests be called curvilinear instead of 'curvlinear'
2009-09-24 12:47 marques
* [r5909] *) I started changing the interface of libxc following a
suggestion of
the devlopers of ELK. Hybrids should nto work, and some
functionals may
give segmentation faults. In any case, all tests are passed in my
machine
*) Added the functional of Esa and Stefano
*) Corrected the builddir in mk_functionals_list.pl
*) Added dummy integers to mpi_debug.F90 mpi_lib.F90 so that
compilers
stop complaining
*) Decreased the precision of the SIC test
2009-09-09 08:32 marques
* [r5886] *) Now octopus is also aware of the 1D exchange
functional
*) Replaced the _init_exchanged and _init_correlation by a
simpler
_init_functl
*) Some more tests are passed in 4D. The exceptions are now the
open
systems tests and the periodic_systems/06-h2o_pol_lr.test
*) kpoints are now properly deallocated and the volume of the
unit
cell is also properly calculated in 1D and 2D
2009-09-07 11:31 marques
* [r5885] Now the 1D exchange functional seems to be working. It
includes both
spins,a nd the two forms of the interaction. I also implemented
Fxc.
2009-08-28 23:24 dstrubbe
* [r5870] Some changes to documentation, comments, and output.
2009-08-28 10:23 marques
* [r5869] *) Added the LDA exchange in 1D. This functional is still
not functional
*) Added the LDA correlation in 1D of Casula for a soft-Coulomb
interaction
*) Corrected the segmentation fault found by Fulvio
2009-08-24 18:50 dstrubbe
* [r5853] *) Removed troublesome ' in comment in libxc, in the file
produced by the new script, as well as what I believe is the
source from which it arises
*) Made mk_functionals_list.pl refer to its actual name
*) Corrected spelling and punctuation in variable documentation
2009-08-21 09:21 marques
* [r5840] Added the soft-Coulomb version of the 1d_csc lda
2009-07-21 08:56 marques
* [r5740] This should solve the problem of David.
2009-07-15 09:46 marques
* [r5718] Some more changes related to the interface. I am sure
that many of the non-standard functionals have problems, so be
careful.
2009-07-15 09:23 marques
* [r5717] Now the GGas are also done in blocks. The current
interface is just a hack to make things work. I hope to be able
to fix it soon.
2009-06-30 11:03 marques
* [r5661] *) now the LDA works on vectors to a very low level
*) Rearranged th exchange and xalpha interfaces to make them more
standard