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
Note that libxc at the moment has a inconsistent interface. I
will try to fix it soon.
2009-06-30 09:47 marques
* [r5660] *) First step in the dircetion of vector calling libxc in
order to optimize performance.
2009-06-29 09:55 marques
* [r5654] Some more corrections to the TP09 functional. I believe
that it might be working now.
2009-06-25 15:43 marques
* [r5636] One can not run the PB09 thing, but, as expected, the
calculation for a finite system is kind of unstable... maybe it
is better for a solid ;)
2009-06-25 14:34 marques
* [r5634] Now the mggas are again implemented in the code.
2009-06-25 10:47 xavier
* [r5633] Now octopus can be cross compiled. To do it,
he user has to pass two variables
to the configure script:
FC_INTEGER_SIZE=4
CC_FORTRAN_INT=int
With this change octopus compiles in a Blue Gene/P.
2009-06-24 15:19 marques
* [r5631] Forgot a factor.
2009-06-24 15:18 marques
* [r5630] Added the famous new functional of Tran & Blaha. This was
not tested, and there is a factor of 2 that is bugging me...
2009-06-24 14:26 marques
* [r5629] *) I made a mistake in the year of becke-roussel
*) hopefully it now compiles
2009-06-24 14:15 marques
* [r5628] *) Hartree-Fock now works with spinors (I hope)
*) Added Becke-Roussel Meta-GGA. This one should be working asa
it was tested against a piny_md.
*) Because of that i had to change slightly the interface to
libxc
2009-06-03 23:47 dstrubbe
* [r5555] *) Changed svn:ignore properties to get rid of a bunch of
? from svn status.
*) Added FromScratch = yes to some tests to remove warnings about
being unable to read from restart directory.
*) Added a Cl pseudopotential since I am using this frequently.
2009-05-27 11:05 marques
* [r5508] Small changes required to compile octopus with ifort
2009-05-26 09:23 marques
* [r5495] *) Added a MemoryLimit variable. Octopus will stop if
this variable is set and if the total memory depasses its value
*) Octopus was not compiling in 4D due to array mismatches
2009-05-18 08:25 marques
* [r5417] Changes necessary to compile octopus in single precision
more. Alberto,
I guess I made a disaster in your opt-control code (that now will
not
wortk in single precision). The problem are the minimizing
routines that
do not have interfaces in single precision more. One should add
it...
2009-05-13 10:54 marques
* [r5380] Added a couple of reparametrizations of the PBE by the
group of Klaus Capelle. Note that all the other combinations
present in the paper can be obatined by combining the already
existing exchanges and correlations of PBE and PBE_SOL. For
example: GCGX = x_PBE_SOL + c_PBE
2009-04-21 07:52 marques
* [r5297] I implemented the inversion of the Kohn-Sham equations
(static). It seems to work in simple cases, but the iterative
procedure does lack stability, and fails to converge for more
complicated densities...
2009-04-17 12:56 marques
* [r5257] Changed the license with the script that Tobias sent.
Thanks Tobias.
2009-04-13 22:25 xavier
* [r5202] This fixes the problem with make distcheck.
2009-03-31 09:29 marques
* [r5133] A couple more fixes to the make environment
2009-03-31 09:09 marques
* [r5131] Little corrections to some stupid files
2009-03-26 10:27 marques
* [r5116] Several details necessary to package libxc.
*) There is now a PACKAGING file
*) FCCPP explanation now appears in ./configure --help
*) Automatic generation of ChangeLog file -- maybe it would be
better to
separate it per years, but I don't know how to do it well...
2009-03-20 14:40 marques
* [r5092] Forgot this file... sorry.
2009-03-20 12:00 marques
* [r5091] Some more fixes, and now HL also has Kxc.
2009-03-20 09:48 marques
* [r5090] Reorganization of the LDAs of reduced dimension. Now
there is a common
driver routine in work_lda that handles 1, 2, and 3 dimensions. I
also
took the opportunity to add fxc and kxc to the 2d ldas (both
exchange
and amgb). I do not know if his is useful (someone interested in
hyperpolarizabilities of 2D systems?), but I added it for
completeness.
2009-03-17 10:03 mjv500
* [r5086] MIGUEL CHECK THIS stray float
2009-03-16 08:33 marques
* [r5085] Som cleaning in the ggas
2009-03-11 09:00 marques
* [r5078] It is easier to maintain a copy of this file here, so
that this library
is indeed independent.
2009-03-11 08:58 marques
* [r5077] Now also VWN has analytical Kxc
2009-03-09 16:52 mjv500
* [r5069] had to fix dependencies after removal of libstring_f -
someone competent check this
2009-03-09 14:08 marques
* [r5067] Now pw also has analytical Kxc
2009-03-09 12:30 marques
* [r5065] I got rid of libstring_f. It was replaced simply by a
header file
(string_f.h) that is included twice in octopus (liboct_parser and
libxc/src). The main difference is that TO_C_STR passed to a
subroutien
instead of a function.
I used the opportunity to fix the strcasestr definition that was
quite
broken.
2009-03-09 10:16 marques
* [r5064] Now Perdew-Zunger has analitic 3rd derivatives. Due to
that, the values
of the hyperpolarizability test changed slightly (4th digit)
2009-03-09 09:11 marques
* [r5063] *) Added support for the calculation of kxc (the 3rd
derivative of Exc)
in libxc. I also changed the interface to something more
reasonable. Now
we have, when spin is polarized, kxc(4) = (uuu, uud, udd, ddd)
*) Now octopus does stop if one tries to run with fxc or kxc !=
LDA. Up
to now it was simply ignoring fxc (i.e., it was performing an RPA
calculation). David and Xavier, please check this one out.
2009-03-05 13:04 marques
* [r5036] *) Simplified a bit more the interface to the routines.
*) Added support for spin-unpolarized Kxc, and added the third
derivatives of wigner and rpa corelation functionals.
2009-03-05 09:13 marques
* [r5035] Cleaned a bit the LDAs.
2009-02-25 17:40 xavier
* [r5001] Due to the 31 character limitation I had to rename the
lda_c_2d_prm08 functional
to lda_c_2d_prm. Miguel, can you check that I did it correctly?
2009-02-25 10:25 marques
* [r4998] I implemented the 1D correlation LDA of Barone's group.
Note that this
has not been tested, and that there is the exchange missing...
2009-02-06 00:23 dstrubbe
* [r4925] The macro that checks for "very long lines" used a test
program with a line that was very long, but still not nearly so
long as some lines generated by the ALLOCATE preprocessor macro
in the code. The PGI 8.0-1 Fortran compiler passed that test in
the configure script since it could handle 140 characters in a
line, but could not handle 270 characters. I approximately
tripled the length of that line in the test program to 433
characters, so that now PGI is considered not to accept long
lines.
2009-01-05 10:41 marques
* [r4848] Added a new form for the exachange enhancement factor
that comes from a bayesian best fit procedure
2008-12-02 08:38 marques
* [r4809] Added a new hybrid, XC_HYB_GGA_XC_mPW1K (modified
Perdew-Wang for
kinetics)
2008-12-01 09:58 marques
* [r4808] Added the Schmider-Becke 98 Hybrid GGA. This is again a
reparametrization of the Becke-97 form. There are 6 versions of
it in
that paper, and I included them all. Although the functional is a
hybrid, I had to include also the "pure" GGA versions. The
keywords are:
for the "pure" GGAs
XC_GGA_XC_SB98_1a, XC_GGA_XC_SB98_1b, XC_GGA_XC_SB98_1c,
XC_GGA_XC_SB98_2a, XC_GGA_XC_SB98_2b, XC_GGA_XC_SB98_2c
to be used as a hybrid
XC_HYB_GGA_XC_SB98_1a, XC_HYB_GGA_XC_SB98_1b,
XC_HYB_GGA_XC_SB98_1c
XC_HYB_GGA_XC_SB98_2a, XC_HYB_GGA_XC_SB98_2b,
XC_HYB_GGA_XC_SB98_2c
2008-11-28 15:40 marques
* [r4803] Cleaned up a bit the hybrid GGAs, and added some more
hybrids on the
process. Let me see if I don't forget any: XC_HYB_GGA_XC_mPW3PW,
XC_HYB_GGA_XC_B1LYP, XC_HYB_GGA_XC_B1PW91, XC_HYB_GGA_XC_mPW1PW,
XC_HYB_GGA_XC_mPW3LYP
2008-11-28 10:07 marques
* [r4801] *) Fixed the parameters of mPW91. I believe that this
functional is
correct now
*) Added the correct parameters for the 2D B86 MGC functional
2008-11-27 10:39 marques
* [r4795] There was a small but in b3lyp that was solved. Now libxc
gives exactly
the same thing as the repository, so I submit the repository data
2008-11-27 10:36 marques
* [r4794] *) Rewrote the way that functionals that are linear
combinations of
others are handled.
*) Added three new GGAs of this type that were constructed for
water:
XC_GGA_XC_PBE1W, XC_GGA_XC_MPWLYP1W, and XC_GGA_XC_PBELYP1W
2008-11-26 10:24 marques
* [r4793] Sorry, there was a misspel that broke the compilation
2008-11-26 09:43 marques
* [r4792] Added the hybrid functionals corresponding to the becke
97 GGAs. They
are: XC_HYB_GGA_XC_B97, XC_HYB_GGA_XC_B97_1, XC_HYB_GGA_XC_B97_2,
XC_HYB_GGA_XC_B97_K, and XC_HYB_GGA_XC_B97_3
2008-11-25 10:35 marques
* [r4788] Forgot this file...
2008-11-25 10:31 marques
* [r4787] Rewrote the B97 class of functionals. Now it also
includes fxc and some
mroe elements of this family. BTW, Xavier, included is the
functional of
Grimme that you sent me long ago... of course that to use it, one
should
also add the vdW term (trivial, actually)
2008-11-20 15:18 marques
* [r4778] Added two other variants of Becke 97
2008-11-20 14:50 marques
* [r4777] Added Becke 97 functional
2008-11-14 13:49 marques
* [r4768] Small things I found while trying to compile in the new
IBM Power 6 of CNRS
2008-10-22 09:52 marques
* [r4697] Some bugs in the LTA corrected. I think one-shot
calculations with LTA are fine, but
self-consistent calculations give nonsense...
2008-10-22 07:06 marques
* [r4695] *) Make check should work now. Can you please check,
David?
*) Some bug fixes in the mggas, but there are still issues
2008-10-20 14:21 xavier
* [r4686] The name of a libxc function was too long for fortran.
2008-10-20 13:21 marques
* [r4685] I implemented the self-consistent MGGA functionals.
However, calculatiosn with them do not
converge! I am not sure if it is a bug somewhere, or numerical
instabilities. I am inclined to the
first option, of course, but I am not really sure.
2008-10-20 09:39 marques
* [r4683] Sorry for the mess: it should compile now!
2008-10-20 09:32 marques
* [r4682] Cleanup the mess of 2d and 2D. Now, everything is
lowercase.
2008-10-20 09:23 marques
* [r4681] Added 2d to the functionals in 2d
2008-10-20 09:12 marques
* [r4679] I added support for mgga calculations in the one_shot
CalculationMode. Note that we can _not_ dor
self-consistent mgga calculations at the moment.
I also added a new 2D functional that is going to be submitted
soon.
2008-10-17 16:54 marques
* [r4671] Sorry, 2D GGAs will only go in the near future ;)) Now it
should
compile.
2008-10-17 14:55 marques
* [r4670] *) Added support for the vsxc correlation functional.
Again, I have to
repeat that meta-GGAs have not been properly tested!
2008-10-08 13:00 marques
* [r4615] Some small fixes
2008-10-07 07:45 marques
* [r4598] Added the exchange part of the tau-HCTH functional
2008-10-06 14:22 marques
* [r4591] Added the exchange part of VSXC (called GVT4 for whatever
reason).
2008-10-06 12:46 marques
* [r4590] *) Changed the copyright notice to something more
"correct"
2008-10-06 12:43 marques
* [r4589] *) Exchange in MGGA now is written in terms of x and t
*) Added the exchange part of the M06l functional
2008-10-01 15:02 marques
* [r4581] I have implemented the correlation functional of TPSS. I
made the usual
tests for the derivatives and they seem to work. However, I would
consider this functional highly experimental ;)
2008-09-17 10:02 marques
* [r4528] I believe that now the exchange in TPSS is working. It
has been
transformed to the new interface. It still has to be tested in
real
circunstances, of course.
2008-09-16 14:51 marques
* [r4523] I now believe that the LTA is working.
2008-08-25 13:22 marques
* [r4512] Sorry, forgot this detail
2008-08-25 13:08 marques
* [r4511] Initial support for meta-GGAs. For now, I only added the
local tau approximation, but without real testing. I will proceed
to add also the TPSS. Note that for now, octopus is not able to
use these functionals.
2008-08-25 09:19 marques
* [r4510] *) added von Barth and Hedin LDA
*) Now langreth & Mehl depends on the vBH LDA as it should
2008-08-21 14:12 marques
* [r4504] Added Langreth & Mehl GGA correlation
2008-06-13 11:09 marques
* [r4277] *) Added a 2D correlation functional by Esa, Stefano and
me to the
library.
2008-05-30 07:45 marques
* [r4208] Some people were having problems with the definition of
M_E. Apparently,
it is not standard (ansi) C, so we redefine it in case we are
asked
strict ansi
2008-05-07 08:56 marques
* [r4170] Small problem with the PBE solved.
2008-05-07 08:46 marques
* [r4169] Implemented the second derivatives of the PBE xc
functional. There seems
to be still a small error when for v2rho2 for spin unpolarized.
2008-05-07 07:31 marques
* [r4168] Added new hybrid functional (B1WC)
2008-04-30 13:18 marques
* [r4128] Now also FT97 gets second derivatives. This took me
almost a day to do :((
2008-04-29 13:41 marques
* [r4124] AM05 (exchange part) gets second derivatives also
2008-04-29 11:41 marques
* [r4123] Secon derivatives of the WC functional
2008-04-29 10:05 marques
* [r4122] Added two new functionals: mPBE and xPBE (both exchange
and correlation)
2008-04-29 08:23 marques
* [r4121] Now also Teter has second derivatives
2008-04-29 07:56 marques
* [r4120] Now also PW92 is OK (including the second derivatives)
2008-04-28 14:29 marques
* [r4117] Added the second derivatives to Perdew-Zunger.
2008-04-28 14:04 marques
* [r4116] *) Now B3LYP has the correct definition of the VWN spin
interpolation (correct from
the point of view of Gaussian implementation)
2008-04-28 13:15 marques
* [r4115] *) Added second derivatives of vwn functional
2008-04-28 11:45 marques
* [r4114] *) Code should now compile in single precision mode
*) I am rewritting the LDA part. I created a system similar to
the exchange in GGA,
where one only has to write a formula in terms of rs and zeta.
*) Added the second derivatives os a number of LDA functionals.
2008-04-28 08:12 marques
* [r4112] Commented all references to the PRM functional that is
currently ni the
drawing board. Hopefully, the problems will be solved, and I will
commit
it soon ;)
2008-04-28 07:53 marques
* [r4111] *) Added a run mode that allows for one-shot
calculations. This means
that we can do the self-consistent cycle with one xc functional,
and
then use that density and wave-functions to calculate the energy
using
another functional. Note that this does not work in HF or with
Hybrid
functionals! This also requires some cleaning in libxc, so do not
be
surprised if it segfaults (see libxc/DONE file for a resume of
what is
working in a clean way)
*) Added a lot of fxc for exchange GGA functionals. Now the next
task
will be the fxc for the LDA correlation functionals.
2008-04-18 09:06 xavier
* [r4080] Incorporated spglib as a external library
(http://spglib.wiki.sourceforge.net/), a C code to search
symmetries
of crystals. All source files are a clean copy of version 91 from
the
svn repository.
2008-04-02 16:54 marques
* [r4029] Macro call missing.
2008-04-02 14:21 marques
* [r4024] Added new functional Madsen 07. This was sent to me by
the author.
2008-04-02 14:14 marques
* [r4023] I believe that now the implementation is correct. It does
give the same energy as the reference implementation I have
from the authors, and xc-consistency gives me a small error,
which probably means that the derivatives are correct.
2008-03-31 20:19 marques
* [r3992] Added a first implementation of AM05 correlation. This is
still not
working. I again have some doubts concerning the spin-polarized
implementation, and I am waiting for the authors to answer mye
mail
before finishing my implementation.
2008-03-31 19:59 marques
* [r3991] I also forgot this file. Let us see if it now compiles.
2008-03-31 14:41 marques
* [r3987] I believe that I forgot these files.
2008-03-31 14:38 marques
* [r3986] This should solve the problem of Xavier with the g95
build. It is not
pretty though, and I would be happy if one of you automake
experts could
clean it...
2008-03-28 14:16 marques
* [r3961] Forgot this file
2008-03-28 14:02 marques
* [r3960] *) Removed dependency on the GSL. By other words, I
reimplemented the
Lambert function I needed.
*) I believe that the exchange part of AM05 is now working
*) Some more work on fxc in the GGAs. Now xc-consistency also
calculates
the finite difference fxc to test against analitical values.
There are
still some issues with spin in this routine
2008-03-26 15:34 xavier
* [r3950] Because of the linking order, sometimes gsl couldn't be
found.
2008-03-22 16:48 xavier
* [r3926] gsl.m4 is also required by libxc.
2008-03-18 13:55 xavier
* [r3907] * Added a check for the inline keyword in libxc.
2008-03-18 12:57 marques
* [r3905] Added _experimental_ and _incomplete_ support for the
AM05 functional.
For now, there is only exchange (correlation is actually simple),
and
I have no idea on how to write it for spin-polarized systems. I
have
contacted the authors of the functional to sort out the issues.
As AM05 needs a lambert function, I had to add a dependence on
the GSL.
I plan to remove it further on (I will have to copy the
function...)
2008-03-17 11:16 marques
* [r3900] First attempt at fxcs using GGAs. For now, two
functionals are
implemented: B88 and LB93. There are still some issues for spin
_unpolarized_, as I am not sure of some factors of 2.
2008-03-10 08:11 xavier
* [r3854] This should fix the compilation problems in libxc.
2008-03-10 00:43 xavier
* [r3852] Having both libxc.F90 and libxc.f90 confused automake, so
I renamed libxc.F90 to libxc_master.F90 (for lack of a better
name).
2008-03-09 23:24 xavier
* [r3851] File libxc.F90 was also missing from Makefile.am.
2008-03-09 09:49 xavier
* [r3845] One libxc file was missing from the distribution.
2008-03-07 08:24 marques
* [r3835] Let's see if aramis is able to compile in single
precision mode like
this
2008-03-06 11:59 xavier
* [r3831] Libxc still had problem with vpaths, this fixes it (I
don't know if it
is the correct way to do it, though).
2008-03-06 08:55 marques
* [r3829] I hope this solves the compilation issue in pepita. I
hate this vpath
thing!!!
2008-03-05 14:42 marques
* [r3822] I hope this fixes the automatic compilation
2008-03-05 08:38 marques
* [r3818] Dependency missing in the makefile. Hope this solves your
problem,
Alberto...
2008-03-04 09:26 marques
* [r3809] Now we can compile libxc in both float and double. This
is accomplish by
adding _s_ to the name of the single precision routines. I did
not find
a way of overloading the routines in Fortran in order to provide
for a
single interface to both single and double.
P.S. Some tests are failing in my machine in single precision
(apparently unrelated to libxc), and the wavepacket test is
failing (in
double precision)
2008-03-03 09:04 marques
* [r3802] Now we can compile libxc either in single or in double
precision. I did
not like the previous way it was done, i.e, but having _dp and
_sp in
the routines and doing all the necessary conversions. I think
that this
is cleaner.
2008-02-20 09:31 marques
* [r3728] Added the mPW functional. I still have some doubts
concerning the
constants in the functional (they were taken from
http://scsg20.unige.ch/~dulak/files/functionals.pdf), so they
will
eventually have to be checked.
2008-02-16 14:30 xavier
* [r3697] The declaration of "inline void" functions causes
problems with the
Sun C compiler.
Patch submited by Marcin Dulak.
2008-02-15 13:37 marques
* [r3694] *) Added support for Ilya Tokatly's pressure as a measure
of
localization. For this I reorganized the output layer of octopus.
I hope
it wortks ;)
*) Added the teter 93 functionals to libxc
2008-02-12 11:24 marques
* [r3680] My previous commit was not correct: xc_funcs.h should be
installed, but
not included in the distribution.
2008-02-12 11:18 marques
* [r3679] xc_funcs.h was not being installed.
2008-01-30 10:10 marques
* [r3667] Bug correction from Jussi Enkovaara:
I found a small bug in the PBE of libxc. In the function
"perdew_params"
in the file "gga_perdew.c" the total gradient "pt->gdmt"
/* get gdmt = |nabla n| */
pt->gdmt = sigma[0];
if(pt->nspin == XC_POLARIZED) pt->gdmt += 2.0*sigma[1] +
sigma[2];
can become a small negative number (in my antiferromagnetic
system ~ -1e-20), and
the following square root produces then NaN. I fixed that with a
simple if
statement i.e.
/* get gdmt = |nabla n| */
pt->gdmt = sigma[0];
if(pt->nspin == XC_POLARIZED) pt->gdmt += 2.0*sigma[1] +
sigma[2];
if(pt->gdmt < 0.0) pt->gdmt = MIN_GRAD*MIN_GRAD;
pt->gdmt = sqrt(pt->gdmt);
2008-01-23 13:53 marques
* [r3660] Another memory leak fixed, this time in xc_f90_lda_end
2008-01-22 16:45 marques
* [r3653] Another bug found by valgrind. Xavier, can you check this
one?
2008-01-09 13:12 marques
* [r3638] *) Checking of hybrids is now performed
*) The guys at the functional repository now get the same PW91
functional as me, so I can commit their test file
2007-11-26 16:05 acastro
* [r3607] The xlc IBM compiler complained about using global
variables within
"inline" functions. I just made a copy of the affected constant
definitions within the function bodies.
2007-11-23 20:39 xavier
* [r3597] * Now instead of using an integer of the size of a C
pointer, there
exists an opaque c_pointer_t type that has two methods
associated,
set_null and is_null. This is the same we have already for libxc.
* For the parser blocks there is a different type, block_t.
* The only exception is xc_functl_write_info where a pointer is
used
both as a pointer and an integer. The variable is defined as
integer(SIZEOF_VOIDP), but we should fix it.
* Removed the check for the non standard type 'long long' as a
candidate for equivalence fortran integer, in theory this could
be a
problem, but is very likely that if a fortran integer is 8 bytes
also
a 'long' is 8 bytes. A better solution would be to check first if
long
long or int64_t are available, and then use them.
* Removed the check for the size of a pointer in C, instead the
size
of void * is measured using the standard macro.
With this changes octopus compiles with gcc -pedantic-errors.
2007-11-23 12:49 acastro
* [r3593] I was trying to compile in an opteron using the Portland
C compiler,
and I got problems with the SSE2 extensions ("Illegal
instructsion"?). I changed a bit the beak.h preprocessor test to
avoid
its usage. But Xavier, you may want to take a look at that
change.
The rest of the files are just "//" style comments, which the
Portland
C compiler does not accept. --This line, and those below, will be
ignored--
M src/beak/beak.h
M external_libs/libnbc/nbc_ialltoall.c
M external_libs/libnbc/nbc.c
M external_libs/libnbc/nbc_ibcast.c
M external_libs/libnbc/nbc_iallreduce.c
M libxc/src/test.c
2007-11-23 11:19 xavier
* [r3588] * The variable ResponseMethod now validates its value.
* The C minimizer code was doing some very illegal things with
pointers, now it is legal C89 code (at least for gcc -pedantic).
* Removed some compiler warnings.
2007-11-22 12:47 marques
* [r3586] Updated TODO list of libxc
2007-11-22 12:43 marques
* [r3585] Two more hybrid functionals: PBE0 and X3LYP. I have still
a list of
another 7 hybrids to include.
2007-11-19 16:43 marques
* [r3553] Made the references more uniform.
2007-11-19 14:33 marques
* [r3551] Forgot this file.
2007-11-19 14:32 marques
* [r3550] Now octopus can use hybrid functionals. The exact
exchange part is
handled within the OEP, while the rest is taken care by libxc. I
found
very hard to test these functionals. Quantum chemical
calculations use
basis sets and full potential. The ideal would be a 3D jellium
sphere,
or something like that. If you know of one such calculation...
I will now try to implement it using Hatree-Fock for the exact
exchange
part.
2007-11-16 16:43 marques
* [r3528] Initial support for hybrids. I also implemented B3PW91,
which
historically was the first hybrid (I think). This is not at all
tested,
of course.
2007-11-15 15:58 marques
* [r3521] The LB94 functionals is now working. There are two
versions, one
modified and another unmodified. The unmodified gives the same
results
as my 2001 calculations. I did not test the modified version,
though.
I made some more cosmetic arrangements, like adding the "_m" and
"_t"
suffixes to libxc.F90
2007-11-14 16:14 lorenzen
* [r3512] Bugfix: I had to insert the $LDFLAGS at two more spots in
the libxc AC macros.
2007-11-14 15:14 lorenzen
* [r3510] Bugfix: the check for Fortran integer size in libxc
configure forgot about
$LDFLAGS during linkage.
2007-11-12 11:30 marques
* [r3493] Dependecy missing: when compiling without fortran,
xc_funcs.h was not
generated.
2007-11-12 10:57 marques
* [r3491] I built a common framework for John Perdew's functionals.
This
simplified a lot both PBE and PW91.
Incidentally, I found why my implementation of PW91 (correlation)
was
giving slightly different results than the reference
implementation in
the Density functional repository of Daresbury. It is related to
the
number of digits in one constant. I believe the error is in the
repository, but I mailed them to sort out this issue.
2007-10-26 16:08 lorenzen
* [r3431] Bugfix: this change repairs the make distcheck target, so
the distcheck Bot
should not fail anymore.
Some dependencies had to be made explicit because Automake's
dependency tracking only has limited support for built headers.
2007-10-25 13:51 marques
* [r3417] Added a TODO file
2007-10-25 13:32 marques
* [r3416] Two new functionals GGA functionals:
Wu & Cohen
XLYP
2007-10-24 10:14 xavier
* [r3394] Small fixes:
* Inline functions can't use static global variables.
* Removed unused multigrid code and added some debug info.
* Assembler is now preprocessed using FCCPP, this is because Sun
C
compiler (cc -E) gets hanged with .S files.
* Workaround for a bug in gfortran openmp support.
* Fixed a misspelled openmp clause.
2007-10-21 17:57 acastro
* [r3387] Added some new generated files to the svn:ignore lists.
2007-10-18 09:47 marques
* [r3375] Added EDF1 functional. This is again a fit, this time by
Adamson, Gill,
and Pople.
2007-10-17 12:03 marques
* [r3371] I changed the license to the LGPL 3.0. I will also do
that to libparser.
I think that the LGPL is a bit better for these licenses if one
wants
them to be included in other (non-GPL) programs.
Note: I added only me to the copyright line, as most of the work
in this
library has been done by me. If, however, if you changed any of
the
files and want your name to appear, please add it.
2007-10-17 10:59 marques
* [r3369] Added the HCTH class of functionals. These are fits to
several
(sometimes 407) molecules. They seem to be the most precise GGAs
for a large class of molecules.
2007-10-16 14:54 xavier
* [r3366] Now the libxc_funcs module is used through libxc. As
libxc is a
standalone we should have a simple (and constant) interface.
2007-10-16 13:53 marques
* [r3364] Added pw91 correlation functional. Sometimes, I get
differences in the
9th digit when compared to reference values. I am not sure if it
is a
real bug or not.
2007-10-16 07:08 acastro
* [r3363] The package created by "make dist" did not contain the
get_funcs.pl
script.
2007-10-16 03:02 acastro
* [r3362] Depending on which machine I built the code (from
scratch, doing
autoreconf + configure + make) I got an error... I think the
problem is in the use of "+=" to define variables in automake,
and in the resulting ordering of the compilation (the file
xc_funcs.h is not created before it is needed).
I think it is more robust in this way.
2007-10-15 17:41 lorenzen
* [r3359] The mgga and lca files were not processed. I don't know
if this
was intentionally but at least Octopus wants them.
2007-10-15 16:19 lorenzen
* [r3358] This fixes the build problems with the automatically
generated interface files for libxc. The problem was that
the interface files were built in the source tree and not
in the build tree. Now, $(srcdir) and $(top_builddir) are
passed to the get_funcs.pl script.
Passing these two variables is nearly always necessary when
writing scripts like these.
2007-10-15 15:20 marques
* [r3357] I hope to have fixed the compilation issue now.
2007-10-15 14:54 marques
* [r3356] I wonder if this solves the problem with the compilation
now
2007-10-15 14:20 xavier
* [r3355] This fixes compilation of libxc when building outside the
sources
directory. I don't know if it is the correct way to solve it,
though.
2007-10-15 13:37 marques
* [r3353] Forgot this file...
2007-10-15 13:36 marques
* [r3352] Now there is a file per functional. I also added a perl
script that allows to generate
automatically the interfaces. Like this, in order to add a
functional we do not have to touch
any other part of the code. One just has to add a single file!
2007-10-15 09:48 marques
* [r3351] Added two more functionals: PBE_SOL (x and c), and RPBE
(x)
2007-10-08 18:25 xavier
* [r3321] Bugfix: CFLAGS were not properly passed in some macros.
This can cause
problems if one of your flags is -m32.
2007-09-01 19:36 xavier
* [r3155] More fixes to the single precision version. Now it is
possible to run
gs calculations without segfaults.
2007-09-01 13:16 xavier
* [r3153] Added a single precision interface for the rest of libxc
calls.
2007-09-01 11:17 xavier
* [r3152] Fixed a bug in my previous commit.
2007-09-01 10:29 xavier
* [r3151] * Added single precision interface lda functions in
libxc, for the C
interface functions with an extra _sp are single precision, for
Fortran polymorphism is used.
* Declared input arguments as const for lda functions in libxc.
2007-07-25 08:10 xavier
* [r3101] Bugfix: M_SQRT2 was not available for libxc when the C
compiler is in
ANSI mode. Reported by GPAW developers.
2007-07-04 09:26 lorenzen
* [r3064] * Added an environment variable SKIP_CHECK that can be
set
during a make distcheck to omit the testsuites:
$ DISTCHECK_CONFIGURE_FLAGS="..." SKIP_CHECK=yes make distcheck
This change is to provide the possibility to let the BuildBot
run make distcheck regularly without the testsuites (just to
find forgotten files in the Makefile.ams).
this environment variable is honoured in testsuite/Makefile.am
and libxc/testsuite/xc-run_testsuite.
* Fixed a bug in the clean-local rule in share/PP.
* Added *.mod and others to CLEANFILES in libxc/srx/Makefile.am
2007-06-19 08:50 acastro
* [r3007] Finally, also (most of) the files generated by a typical
"make" will
also be ignored by the svn commands by including them in the
svn:ignore lists.
2007-06-19 08:06 acastro
* [r3006] Now (almost all) the files generated by configure are
also included in
the svn:ignore properties.
2007-06-19 07:58 acastro
* [r3005] Added to the svn:ignore property of several directories
the files
generated by autoreconf.
2007-06-19 07:52 acastro
* [r3004] Removed the .cvsignore files, useless since a lot of time
ago, I guess.
2007-06-14 16:26 xavier
* [r2998] Bugfix in libxc: The interface of xc_f90_lda was
incorrect and the interface of
xc_f90_lda_vxc was missing.
2007-06-14 11:11 xavier
* [r2997] * Added some modifications to libxc configuration files
suggested by
Yann Poullion to ease the integration with Abinit.
2007-06-13 17:49 xavier
* [r2995] Moved the fortran interface of libxc to the libxc/src/
directory. This
Instead of the C_POINTER, I defined some derived types (with a
pointer
inside), so in theory they should have enough space to hold a
pointer
but I have to test it. This approach is also more elegant as the
types
can't be passed incorrectly and their contents are private, so
the
user can't modify them without libxc.
2007-06-12 11:24 xavier
* [r2991] Bugfix: libxc was trying to compile the fortran interface
even when
--disable-fortran was specified.
2007-05-24 12:47 acastro
* [r2926] Removed C++ ("//") comments in favor of old-style C
comments ("/*
*/"), since some compilers refuse them.
2007-03-20 18:29 lorenzen
* [r2771] This is a boring maintenance commit concerning the
automake build and
distribution system. It is likely that some of the nightly builds
will
fail or that someone encounters building problems. In that case,
just
bug me, I feel in charge to fix that.
I wanted to get VPATH builds working, i. e. compiling in a
directory that
does not contain the source code. This makes it easily possible
to
configure and build a single source tree with lots of different
options
(avoiding tedious copying). VPATH is basically a GNU make feature
but
the Makfefile.ams have to follow certain restrictions to get it
working:
1. Relative file names should be constructed with the $(srcdir),
$(top_srcdir), $(builddir), $(top_builddir) variables.
2. Wildcards should not be used in automake variables. This means
that all source files have to be mentioned in the Makefile.am.
This
is a bit tiresome (especially in the PP directory) but it is
recommended in the GNU Coding Standard and considered good
practice.
So, please add any .inp and .test files you include in the
testsuite
to the corresponding Makefile.ams. This also holds for the .psf
files
(and the .hgh) if a new element should be discovered...
3. I had to change the way the variable documentation is
generated a bit.
The main thing was to add command-line flags to specify input and
output
directories to the var2html.pl and mk_varinfo.pl scripts.
4. Filename flags for the compilers (like -I) should not be added
to the
corresponding variable in the configure.ac but to the AM_ version
in
the approripate Makefile.am (or to its per target variant). This
makes use of $(srcdir), etc. possible. In some Makefile.ams the
compilation rule is redefined, in these cases, it has to be
checked if
the AM_ variant is included (e. g. src/Makefile.am).
There were some more things I ran across:
1. The testsuite can only be run after a make install because
the share data is not available otherwise. For that reason, I
replaced
the check target by an installcheck-local rule.
2. The oct-run_testsuite script used hardcoded paths, they are
now
patched by the configure script. So, the oct-run_testuite is
replaced
by oct-run_testsuite.in and the original script will disappear in
my
next commit.
3. The libxc testuite also needed some fixing to consider
different
source and build trees.
4. I completely removed the AC_CONFIG_SUBDIRS for the python
tree.
The conditional configuration of a subtree is a very subtle issue
as
automake does not support not configured subtrees. The
configure.ac and
Makefile.am of the python part seem to be in a very fragile
state, and as
it is not used anyway at the moment, I did not spend time to fix
them.
By the way, how is the state of the GUI? There is just few lines
of code
in the repository.
When it will be included again, I recommend just another
Makefile.am
and no subpackage configure. Necessary checks should be added to
our
main configure.ac (and can be skipped, if no GUI is requested).
The code now passes the distcheck target which is desireable.
2007-01-19 17:57 xavier
* [r2656] * Added reference to mgga_c_tpss
* Changed indentifier from i to u for the output of a size_t
value in write_iter.c.
* This fixes #8 , the rest of the bugs were already fixed.
2006-11-18 17:39 xavier
* [r2590] Optimization:
* Wrote a C version of dnl_operator_operate. The inner loop is
unrolled by hand to depth 3 and prefetching directives are used
to
keep the array of weights in the cache.
For a test case (benzene gs with non interacting electrons, h=2.0
r=6.0), total performance was increased by a factor of 1.47 for
ifort
9.1 and by a factor of 2.2 for gfortran (p4 3.0GHz). In both
cases
gcc-4.1 was used.
The new function is not enabled by default yet, but it is
selected by
the input variable OperateFunction, values can be either
'fortran' or
'c'.
* Configure detects the presence of builtin functions
__builtin_expect
and __builtin_prefetch in the C compiler. If they are not found,
alternative dummy macros are provided.
Fixed a couple of bugs revealed by gcc-2.95:
* Assert is not always available in C. Put a check in
configure.ac.
* Move a declaration to the beginning of the function.
2006-11-12 12:36 xavier
* [r2569] Libxc header is now usable from C++.
2006-10-26 10:49 marques
* [r2518] Added a workaround so that the functionals do not return
NaN when
sigma=0.
2006-10-25 08:48 marques
* [r2517] Slater's Xalpha functional was not working, so the test
was failing.
The test testsuite/finite_systems_3d/11-sic.test seems a bit
weird to
me. The functional used is Slater's Xalpha with alpha=2/3, which
means
that it only uses exchange (it would be easier to put
Cfunctional=none
;) Is this really the functional used in the reference (that I
corrected, BTW)?
2006-10-23 15:56 marques
* [r2511] I am resyncing my tree that started diverging ;)
*) Further cleanup of libxc. Now it was fxc that now has only 3
components (uu, ud, dd) for spin-polarized calculations. This
amounted
to changes in libxc and in octopus. Note that kxc is still not
changed.
It should include only the independent elements! Maybe Xavier
would like
to do it ;))
*) Added a Perdew Wang modified lda functional. This is the
functional
used by Kieron in his implementation of the PBE (that i assume is
the
reference), and that is different from the published functional
(different number of digits in some costants, and he even has
incompatible definitions for the same constants). In this way,
the PBE
now gives the same as the reference numbers, so I rehabilitated
the
test. The differences to the previous implementation are very
small (4th
or 5th digit, but anyway...)
*) Now we can have all-electron species also in 1 and 2
dimensions.
2006-10-16 11:11 marques
* [r2500] Todays functional is the exchange part of the Filatov &
Thiel
functional (both A and B versions). At least the B version gives
the
same results are a reference implementation.
2006-10-15 08:57 marques
* [r2495] Hopefully, this fixes the compilation errors of the last
couple of
nightly builds. Trivial changes.
2006-10-13 14:13 marques
* [r2491] I believe that these file names are more convinient.
2006-10-13 09:32 marques
* [r2490] Today's functional is Perdew 86. For this one I have
reference data, so
I can be pretty sure it is well implemented...
2006-10-12 09:19 marques
* [r2488] Another little exchange functional: Lacks & Gordon 1993.
The list of GGA exchange
functionals to go is decreasing, but I still have the GGA
correlation (another 10
functionals), and the metaGGAs (probably another 15
functionals)... life is hard ;)
2006-10-11 11:00 marques
* [r2485] Today's new functional is dePristo & Kress 87 in two
different versions.
2006-10-10 08:15 marques
* [r2479] Added the OPTX exchange functional (Handy & Cohen 2001)
asked by
Angelica.
2006-10-09 07:43 marques
* [r2477] *) The nightly build using ifc was not working due to the
infamous
"static" flag, and subsequent problems with the pthread library.
I could
not solve cleanly the problem, so I made a workaround: the
configure
script doe not die, and assumes 4 byte ints.
*) A couple of references added/corrected in libxc
2006-10-06 16:53 marques
* [r2471] I believe that Axel copied an old version of acx.m4. This
is the correct
version...
2006-10-06 16:34 marques
* [r2470] Sorry, there are several things in this commit:
*) I finally understood the problem that Alberto was having. The
variable i in xc_functl_write_info was used for two things. In
the first
it should be a normal integer, and in the second it should be a
pointer.
That is why the code was crashing. I simply solved the problem by
using
two variables with different names.
*) Added a macro called C_POINTER that has the obvious meaning of
integer(POINTER_SIZE). I also changed all occurences in the code
of
integer(POINTER_SIZE) to C_POINTER. I believe it is much more
readable
like that.
*) Added two new functionals, Perdew Wang 86 and the exchange
part of
Perdew Wang 91. I think the introduction of new functionals will
slow
down now ;)
2006-10-06 16:12 athimm
* [r2469] Convert symlinks to regular files to please bitten.
There is a bug in trac's API concerning extracting properties of
nodes
containing the metadata.
2006-10-06 10:56 marques
* [r2468] *) Added automatic detection of the C type that
corresponds to the
Fortran type "integer". xc_f.c was the changed to use this macro.
This
should, hopefully, solve our previous problems. Now libxc has all
arguments "pure" Fortran integers.
I tested this changes in i386 (ifc7.1), x64 (pathscale, nag, and
gfortran), and it passed all tests (with the exception of the
hyperpolarizability test that failed in ifc7.1 and *pathscale*,
but
Xavier alerady knows about it).
*) Bug fix in xc-get_data.c. A missing "#include <stdlib.h>" was
making
the xc tests fail sometimes.
2006-10-05 11:14 marques
* [r2462] *) changed the names of all exported routines of libxc to
xc_XXX, and
the F90 variants as xc-f90_XXX. Now it looks more like a library
;)
This, of course, amountd to a lot of small changes in the code...
*) pursuing a problem with the exchange part of the PBE (a
division by
zero), I decided to dump the old routine and to implement it in
the more
general framework of "Becke 86-like functionals". It is now 5
lines of
code!
2006-10-04 14:09 marques
* [r2456] *) Added a consistency cjeck on the functionals. Basic it
is a script
that calculates vxc using finite differences, calls libxc for the
analitic functional and compares the difference. By now, three
functionals give problems PBE (exchange) has some NAN lingering
around;
PBE (correlation) and G96 have large deviations from the fd
results.
*) Added a "provides" line to func_type. This is, e.g.,
"XC_PROVIDES_EXC
| XC_PROVIDES_VXC". In this way, the upper level can know if it
has to
calculate something using finite differences.
2006-10-03 14:49 marques
* [r2452] Fixed the problems with the LYP functional when
rho[is]=0.
2006-10-03 14:48 marques
* [r2451] * Disabled the test of the correlation part of the PBE. I
get
differences in teh 4th or 5th digit that I do not understand...
* Changed the way the tests were done, so that they are now
really
passed.
2006-10-02 22:28 marques
* [r2448] Forgot this file...
2006-10-02 22:26 marques
* [r2447] Next iteration of libxc
*) Merged several functionals (B86, B88, G96 and variants) in one
routine as they are all of the same form
*) Added a routine family_from_id that simplifies initialization
of the
functionals
*) Added the functionals Gill 96 (anyone heard about this one?)
and LYP.
The LYP functional still has problems when the density is zero in
one of
the spin channels. So, please don't use if until I fix it.
*) Made the corresponding changes on the fortran side. Octopus
cannow
use all the functionals in libxc.
2006-09-29 13:44 marques
* [r2440] Next iteration in libxc. In this new version I have:
*) Moved source files to the directory src/. It is neater that
way
*) Delete the LDA speedup thing that Alberto had implemented, but
which
he agreed to delete
*) Added two more functionals: Becke 86 and Becke 86 reoptimized
*) GGAs are now handled in the same way as LDAs
2006-09-28 13:58 marques
* [r2434] Started a big cleaning in order to make libxc a bit more
elegant.Basically, there is now a mechanism to initialize, run
the
functional, and terminate it. In this way, there are no more the
horrendous switch statements in lda.c. The job is not finished
yet.
2006-09-28 11:06 marques
* [r2433] *) Added Becke 88 to libxc. However, this functional is
still not called
from octopus. That will come later.
*) The GGAs are now also tested. The exchange PBE and B88 pass
all test
without problems. The correlation part of the PBE does not,
however. The
differences are small (5th digit or so), so you may relax ;) In
any
case, I believe that the problem is, in fact, the "reference"
implementation that has an inconsistency in the constants it
uses...
2006-09-26 14:26 marques
* [r2430] The most important part of this commit is the inclusion
of tests for
some LDA functionals. The calculated value of these functionals
is
compared to reference data that can be found in
http://www.cse.clrc.ac.uk/qcg/dft/.
Note that the tests do give some errors. This is related to fully
polarized cases, i.e., when rho_down=0. The reference data
hard-wires,
in this case, the value of vpot_down=0, which, in my opinion, is
not
correct. In any case, if the gas is fully polarized, the value of
vpot_down is irrelevant in this case ;)
There were some very small precision issues in a couple of
functionals
that I adjusted in order to match the reference data.
In the process I added two new LDA "functionals":
*) lda_c_pz_mod. This is the version of the Perdew Zunger
functional
modified by Alberto to match better the low and high rs regions
of the
parametrization. This is the old pz that we had in the code. The
original PZ functional is called lda_c_pz. Note that the default
is the
corrected functional.
*) lda_c_vwn_rpa. This is a parametrization of the RPA
correlation
energy using the VWN form, and that is also present in the
original
paper.
Soon I will start playing with the GGAs ;)
2006-09-25 08:18 marques
* [r2424] First step in Making libxc independent. Now it contains
its own
configuration script. There are, however, several things still to
clean.
2006-06-18 11:32 athimm
* [r2221] Exclude build-aux from entering svn.
2006-06-01 09:06 xavier
* [r2174] Portability fix, variable declaration was not in the
beginning of file.
2006-05-24 10:16 athimm
* [r2149] a) python and xml
- Make python conditional, on by default.
Use --disable-python to turn off python (see ./configure --help)
- Remove variables.xml generation from main code, make it
python-private. variables.xml are only used by the GUI. Let it
live
under share for now, we'll see were we'll put it in the future,
perhaps it will be removed altogether.
b) Add some vpath fixes
2006-05-19 15:17 athimm
* [r2117] Update svn:ignore recursively.
2006-05-14 10:52 athimm
* [r2073] Ignore config.h stamp file.
2006-05-12 18:41 athimm
* [r2063] Sanitize .cvsignore and recursively feed svn:ignore with
them.
The entries mirror the school of not committing generated files
into
the repository. Whether this is good or bad needs to be decided,
and
I'm probably in favour of adding them (as well as maintainer-mode
protection), but until this is agreed upon the current curse is
`minimal'.
2006-04-08 19:42 acastro
* [r1992] Some more profiling tags, and some unimportant changes.
For example, now
the wavefunctions are not randomly generated if then a LCAO
calculation
is going to be performed.
2006-04-05 13:52 acastro
* [r1982] The option to interpolated the LDA functionals instead of
recalculating
them every time is now compiled always, although it is only used
if the InterpolateLDA is set to yes.
I will experiment with it for a few months to see if it is
worthed to
keep it as an option.
2006-04-04 19:59 acastro
* [r1980] Still one bug.
2006-04-04 19:42 acastro
* [r1979] The XAlpha correlation functional was badly calculated
when code was
compiled with the "LDA_SPEEDUP" preprocessor flag. This option is
still
way too experimental to be compiled by default. If you want to
try it,
you have to define LDA_SPEEDUP (for example, setting
CPPFLAGS="-DLDA_SPEEDUP" when configuring).
2006-03-21 11:51 micael
* [r1939] *) Syncing the libxc in APE with the one in Octopus.
This new version includes the relativistic correction to the LDA
exchange functional.
This is not really important for Octopus (at least for the time
being) but it is
necessary for APE.
2006-03-07 18:41 acastro
* [r1881] Bug fixed.
The Vosko/Wilk/Nusair xc potential had a bug related to units.
Every time the initialization function was called, some
"constant" was
divided by two, in order to go from rydbergs to atomic units. But
the
inialization function is called twice by octopus, so the result
was
a factor of four.
2006-01-31 11:11 acastro
* [r1797] Bug fixed.
Removed the 05-Na2_LB94_Casida bug.
The LB94 is still rather under suspiscion, in any case.
I don't know why the bug was there, in fact, it looked that the
code
that I removed was there for a reason, but I could not trace it
down
because it was there since the first revision...
2005-11-28 11:03 marques
* [r1726] *) very tiny bug corrected in VWN (one of the constants
was wrong in the 5th digit)
*) fxc is now calculated numerically a bit better in case of the
ferromagnetic gas. Actually I don't really know how to handle
this case properly, as fxc should diverge (at least fx).
2005-11-12 19:47 acastro
* [r1650] Bug fixed.
One wrong character kept me busy the whole afternoon.
2005-11-09 09:13 marques
* [r1642] *) Alberto, I think that the "break" in the fxc
calculation should be a
"continue" (i.e., he should skip the rest of the current cycle,
but
should get out of the cycle). Can you please check?
*) Xavier, I guess that the calculation of Kxc should have a
similar to
the one Alberto put in for fxc. Can you please check?
*) I cleaned a little bit the includes, whitespaces, and changed
"(*p)." to
"p->" as it is more C-like.
2005-11-08 22:01 acastro
* [r1641] Bug fixed.
The numerical functional derivation was not working properly in
some
spin-polarized cases (Perdew-Zunger parameterization, Na4(+1), it
was
just giving lots of NaN). Now, at least for those cases, it seems
to
work. I still have to do some more testing on the Casida module,
though.
In any case, the PZ kernel should be obtained analytically. Maybe
in the
future.
2005-10-18 12:51 xavier
* [r1570] Added Kxc, the third derivatives of Exc, to libxc. It's
calculated using a
second order numerical derivative of Vxc.
2005-10-12 13:43 marques
* [r1554] There was a sign wrong in the definition of pw92.
Micael, can you please test this functional?
2005-10-12 09:10 marques
* [r1552] Some cleaning:
*) test.x is no longer generated in libxc/
*) changed the names of several single character variables.
Please *do not*
call a variable a, b, n, c or whatever!!!!
*) I noticed that some of you had tabs of 3 and 4 spaces. Do not
forget that
the default we agreed upon some years ago was *2*. Please change
you emacs
settings!
2005-09-05 16:36 acastro
* [r1365] It seems that the test_x_LINK variable needs to be
defined in this way
so that the executable is actually built.
2005-08-30 14:24 acastro
* [r1346] Since the test.x program is all C, it is better to link
with the C compiler.
Otherwise some Fortran compilers (i.e. the Intel 9.0 version)
seem to have
problems with a duplicated "main" function.
2005-07-11 13:23 acastro
* [r1255] The xyzanim utility was broken, at least in the IBM
machines. I put
an emergency fix. If I get time I will take a look at the
utilities, see how
the system labels affect them, and make up some tests for them.
Also, the IBM preprocessor had problems with the // comments in C
files..
2005-06-30 09:54 marques
* [r1220] There were a couple of misspells in function names
2005-06-07 11:58 acastro
* [r1201] I forgot to change also this when I changed the config.h
stuff.
2005-05-17 09:55 appel
* [r1121] Add $Id:$ tags to most of the files (right below the GPL
header). At every
commit cvs is replacing these tags with lines of the following
form
$Id: run_regression.pl,v 1.3 2005/05/12 10:23:59 marques Exp $
In this way it is easy to see who was the last person changing
the file, which
cvs revision the file has and at what date the last change was
made.
Miguel: Is there a reason why the *.c files in libxc/ don't have
a GPL header?
2005-04-06 16:33 marques
* [r1081] LOL! Calculating derivatives is always a hassle, even if
only of simple functions ;))) Please recheck them.
2005-04-06 14:45 micael
* [r1079] *) Added the Vignale-Rasolt functional for CDFT to libxc.
Two parametrizations
are available. This has *not* been tested carefully yet.
2005-04-04 12:57 acastro
* [r1074] [*] A small change in the "nl_operator_operate"
subroutines, which,
specially in the complex case, seems to speed up things
significantly.
But most likely it does so only in some architecutures/compilers.
In the
case of the Portland compiler for opterons, the speedup is rather
spectacular, probably because before the type conversion was very
slow (the opteron was running slower that my laptop!)
[*] In mgga_c_tpss, some Portland C compilers complained about
those
array definitions, I think it is more correct now.
2005-03-28 10:47 acastro
* [r1061] A pretty sick performance hack.
The idea is the following: instead of calculating the LDA
functionals
everytime, one can "spline" them at the beginning, and then
interpolate
every time, since they are very smooth functions. Some comments:
(*) The calculation of the LDA exchange and correlation
functionals do
not take a significant calculation time, *except* if one wants to
use the
SIC+LDA within the OEP/KLI approximation for a big molecule.
(*) This commit is still experimental, and in fact the code is
still
exactly the same as it was, if you do not compile adding the
LDA_SPEEDUP
preprocessor variable (by doing CFLAGS="-O3 -DLDA_SPEEDUP", for
example).
So you do not have to worry at all about this for the moment...
I will make sure that it works well and that it makes sense
before making
it definive.
2005-03-17 20:32 marques
* [r1048] This file was missing from the previous commit.
2005-03-17 17:33 marques
* [r1044] Just a small rearrangement.
2005-03-17 17:23 marques
* [r1043] *) Removed "relativistic exchange", as, I am not
mistaken, the potential was wrong.
*) Added support for LDA fxc. For now, fxc for exchange and
Perdew Wang
correlation are analytical, while the rest is calculated through
finite
differences. Honestly, from the tests I've made, I am inclined to
believe
that it is actually better to get the numerical derivative.
(However, I
would not throw away the work of a full day, would I ;)
2005-02-22 12:03 acastro
* [r1014] Bug fixed.
A small bug in the definition of the Slater Xalpha potential.
(Before it just added again the excahnge fucntional)
Also, I have changed the definition of the alpha constant, to
meet the
usual definition in the literature:
E_{xc}^{Xalpha} = (3/2)*alpha*E_x^{LDA}
which means that the Xalpha correlation potential should be
defined as:
E_{c}^{Xalpha} = ( (3/2)*alpha - 1)*E_x^{LDA}
I have set the default to alpha = 1. In any case, the logical
thing would
be to define this functional as a exchange functional, rather
than as a
correlation part to be added to the exchange. But it is not
worthed to
loose too much time with this functional anyway...
2005-02-15 13:51 acastro
* [r1007] I have put the embryo of what could be the octopus
developer's guide.
It just contains the description of one module, which is lib_xc,
the
interface to Miguel's C library that contains the LDA, GGA and
mGGA
functionals. And in fact it is not even complete.
In the way, I have decided to simplify a little bit the interface
to the library, so that it is a little bit more user friendly.
2005-02-02 03:07 appel
* [r996] now we are complete.
2004-12-15 15:01 marques
* [r964] A couple of bugs solved, but I still get non-sense. This
functiona is too
sensitive to numerical erors in the calculation of derivatives, I
think...
2004-12-07 20:40 marques
* [r957] MGGA "runs" but gives non-sense!
2004-12-07 15:46 marques
* [r956] Bug fixed in correlation PBE (yes, there was a serious bug
there)
TPSS correlation is apparently working for spin-unpolarized
systems. I still
did not check the spin-polarized functionals (neither x nor c).
2004-12-01 00:05 marques
* [r946] code now compiles and runs with -ansi flag. Hope this
solves your problems, Alberto.
2004-11-23 15:53 marques
* [r938] I am implementing the TPSS meta-GGA. The exchange part is
probably working,
the correlation is still a first draft.
2004-10-28 20:34 marques
* [r915] several bug fixes.
2004-10-27 18:34 marques
* [r912] added lb94 functional. As we all know this functional ahs
problems, and I am really not sure if these problems are handled
correctly.
2004-10-27 15:03 marques
* [r910] There is now a mechanism to provide informations about the
functionals being used.
2004-10-26 20:12 marques
* [r907] First support for GGAs.
Added PBE.
2004-10-21 15:01 marques
* [r904] removed an erraneous #include
2004-10-20 16:41 marques
* [r900] *) Changed (again) the restart files because:
1) There was a bug reading the occupations and the eigenvalues
2) It did not work for spin-polarized calculations
*) Added support for the libxc LDA functionals. Due to this
reason, GGAs
and the other functionals are desactivated. Now octopus can use
the
13 LDAs provided by libxc.
2004-10-20 13:39 marques
* [r898] The begining of our library of xc functionals. There are
13 LDA functionals implemented until now. The unpolarized
versions work I think. The polarized I have some doubts, and we
should do some further checking.
