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ChangeLog
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2010-07-06 12:02 marques
* [r6781] src/gga_c_pbe.c, src/gga_x_pbe.c: 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] src/lda_c_2d_prm.c: 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] src/mgga_x_br89.c: 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] src/lda_c_1d_csc.c: Forgot an else
2010-05-26 07:58 marques
* [r6658] src/lda_c_1d_csc.c: Added the parametrization of the CSC
functional for the soft Coulomb interaction and a=0.5
2010-05-05 19:09 olivares
* [r6604] INSTALL: Returned INSTALL to its original configuration
2010-05-05 15:25 olivares
* [r6601] INSTALL: updates on the electrostatic boundary conditions
2010-03-25 10:48 xavier
* [r6390] src/libxc_master.F90: 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] src/libxc_master.F90: 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] src/Makefile.am: 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] src/Makefile.am: Another attempt to get dependencies
right.
2010-03-23 18:14 xavier
* [r6379] src/Makefile.am: My "fix" for libxc makes things worse.
Someone knows how to fix this?
2010-03-23 17:36 xavier
* [r6378] src/Makefile.am: A hack to fix the dependencies in libxc.
2010-03-22 16:46 xavier
* [r6372] configure.ac, m4/ax_f90_module_extension.m4,
src/Makefile.am: Fixed some autotools warnings in libxc.
2010-03-21 11:06 xavier
* [r6362] configure.ac, m4/ax_f90_module_extension.m4,
src/Makefile.am: Now libxc can deal with compilers that use
uppercase filenames for
modules.
2010-03-20 19:12 xavier
* [r6359] configure.ac, m4/ax_f90_module_extension.m4,
src/Makefile.am: * Now libxc installs the Fortran modules.
* Added a macro to detect the module extension.
2010-03-08 22:28 dstrubbe
* [r6347] m4: *) 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] m4: *) 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] src/Makefile.am: 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] ., build, src, testsuite: Set svn:ignore for new files
being created in libxc.
2010-02-26 16:22 marques
* [r6325] src/Makefile.am: 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] configure.ac, src/Makefile.am: 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] Makefile.am, build, build/Makefile.am, build/libxc.pc.in,
build/libxc.spec.in, configure.ac, src/Makefile.am: 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] src/Makefile.am, src/lda_c_ml1.c, src/lda_c_ps94.c,
src/test.c: 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] src/lda_c_ps94.c: Now also vxc is working for this
functional. I will leave fxc and kxc
for the future ;)
2010-02-08 15:12 marques
* [r6307] src/lda_c_ps94.c: Sorry, there was a semi-colon missing
2010-02-08 14:11 marques
* [r6306] src/Makefile.am, src/lda_c_ps94.c, src/test.c: 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] src/gga_perdew.c: Small correction pointed out by Damien
Caliste.
2010-02-03 15:58 marques
* [r6301] src/gga.c, src/gga_c_am05.c, src/gga_c_lm.c,
src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c,
src/gga_c_pw91.c, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c,
src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_am05.c,
src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c,
src/gga_x_bayesian.c, src/gga_x_dk87.c, src/gga_x_ft97.c,
src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_mpbe.c,
src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c,
src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c,
src/gga_x_wc.c, src/gga_xc_1w.c, src/gga_xc_b97.c,
src/gga_xc_edf1.c, src/gga_xc_lb.c, src/hyb_gga_xc_b1wc.c,
src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c,
src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/lca_lch.c,
src/lca_omc.c, src/lda.c, src/lda_c_1d_csc.c,
src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_hl.c,
src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c,
src/lda_c_wigner.c, src/lda_x.c, src/lda_x_1d.c, src/lda_x_2d.c,
src/lda_xc_teter93.c, src/libxc_master.F90, src/mgga.c,
src/mgga_c_tpss.c, src/mgga_x_br89.c, src/mgga_x_lta.c,
src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c,
src/mgga_xc_vsxc.c, src/util.h, src/work_gga_x.c, src/work_lda.c,
src/work_mgga_c.c, src/work_mgga_x.c, src/xc.h, src/xc_f.c,
testsuite/xc-consistency.c, testsuite/xc-get_data.c: 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] src/mgga.c: *) 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] src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c,
src/gga_c_pw91.c, src/gga_x_b88.c, src/gga_x_pbe.c,
src/gga_xc_edf1.c, src/mix_func.c: 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] src/lda_x_1d.c: 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] src/gga_x_b88.c, src/integrate.c: 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] src/gga_x_pbe.c, src/gga_x_rpbe.c, src/gga_xc_edf1.c,
src/mix_func.c, src/util.h, src/xc.h, testsuite/xc-reference.pl:
*) 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] src/lda_c_pz.c: *) 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] src/work_lda.c: 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] src/gga_perdew.c, src/util.h, src/work_gga_x.c,
src/work_mgga_x.c: More fixes regarding very small densities.
2009-12-02 10:59 marques
* [r6184] src/gga.c, src/gga_c_lm.c, src/gga_c_pbe.c,
src/gga_c_pw91.c, src/gga_perdew.c, src/gga_x_b88.c, src/lda.c,
src/util.c: Some cleaning regarding very small densities
2009-12-01 09:22 marques
* [r6175] src/Makefile.am: Sorry, this file should not have been
committed: reverting it.
2009-12-01 09:10 marques
* [r6174] src/Makefile.am, src/gga_x_b88.c, src/gga_x_pbe.c,
src/gga_xc_edf1.c, src/util.h, src/xc.h: 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] configure.ac: 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] configure.ac: Now Octopus and libxc set the C compiler in
C99 mode.
2009-11-19 20:49 dstrubbe
* [r6083] src/gga_xc_lb.c, testsuite/xc-consistency.c: A few
spelling issues.
2009-11-18 09:53 marques
* [r6077] src/Makefile.am, src/gga_x_2d_b86.c,
src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c,
src/gga_x_b86.c, src/util.h, src/work_gga_x.c,
src/work_gga_x_2d.c: 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] src/lda_x.c, src/xc_f.c: *) 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] src/lda_x.c: *) 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] src/lda_x.c, src/libxc_master.F90, src/util.h, src/xc.h,
src/xc_f.c: *) 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] src/gga_x_2d_b86_mgc.c, src/lda_c_2d_prm.c,
src/work_gga_x_2d.c: Bug fix: some functionals were not working
in 2D.
2009-11-06 07:52 marques
* [r6032] src/xc_f.c: 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] src/mgga_x_br89.c: 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] src/gga_xc_lb.c: *) 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] src/Makefile.am, src/functionals.c, src/gga.c,
src/gga_c_lyp.c, src/gga_x_b88.c, src/gga_xc_1w.c,
src/gga_xc_edf1.c, src/gga_xc_xlyp.c, src/hyb_gga.c,
src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c,
src/hyb_gga_xc_b97.c, src/hyb_gga_xc_o3lyp.c,
src/hyb_gga_xc_pbeh.c, src/libxc_master.F90, src/mgga_x_br89.c,
src/mix_func.c, src/util.h, src/xc.h, src/xc_f.c,
testsuite/xc-consistency.c, testsuite/xc-get_data.c: 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] src/gga_xc_lb.c: Added teh asymptotic expansion fo LB94
2009-10-09 08:36 micael
* [r5933] INSTALL, src/gga_xc_lb.c, src/mgga.c, src/mgga_x_br89.c,
src/xc.h, src/xc_f.c: *) 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] src/mgga.c: This corrects the assertion failure of Fulvio
2009-09-25 18:46 dstrubbe
* [r5916] src/lda_x.c: *) 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] configure.ac, src/functionals.c, src/gga.c,
src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c,
src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c,
src/gga_perdew.c, src/gga_xc_b97.c, src/gga_xc_lb.c, src/lda.c,
src/lda_c_1d_csc.c, src/lda_c_2d_prm.c, src/lda_c_vwn.c,
src/lda_x.c, src/lda_x_1d.c, src/libxc_master.F90, src/mgga.c,
src/mgga_c_tpss.c, src/mgga_x_br89.c, src/mgga_x_m06l.c,
src/mgga_xc_vsxc.c, src/util.h, src/work_gga_becke.c,
src/work_mgga_c.c, src/xc.h, src/xc_f.c,
testsuite/xc-consistency.c, testsuite/xc-get_data.c: *) 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] src/lda_x_1d.c, src/libxc_master.F90, src/xc_f.c,
testsuite/Makefile.am: *) 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] src/lda_x_1d.c, src/special_functions.c, src/test.c,
src/util.h: 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] src/xc.h: Some changes to documentation, comments, and
output.
2009-08-28 10:23 marques
* [r5869] src/Makefile.am, src/integrate.c, src/lda_c_1d_csc.c,
src/lda_c_vwn.c, src/lda_x_1d.c, src/mgga_x_br89.c,
src/special_functions.c, src/test.c, src/util.h, src/xc.h,
src/xc_config.h: *) 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] src/lda_x.c: *) 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] src/lda_c_1d_csc.c, src/libxc_master.F90, src/xc.h,
src/xc_f.c: Added the soft-Coulomb version of the 1d_csc lda
2009-07-21 08:56 marques
* [r5740] src/gga.c: This should solve the problem of David.
2009-07-15 09:46 marques
* [r5718] src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_xc_lb.c,
src/mix_func.c, src/work_gga_becke.c, src/xc.h: 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] src/gga.c, src/gga_c_am05.c, src/gga_c_lm.c,
src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c,
src/gga_c_pw91.c, src/gga_xc_lb.c, src/hyb_gga.c, src/lda.c,
src/libxc_master.F90, src/mgga_c_tpss.c, src/mix_func.c,
src/work_gga_x.c, src/xc.h, src/xc_f.c,
testsuite/xc-consistency.c, testsuite/xc-get_data.c: 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] src/Makefile.am, src/gga_xc_edf1.c, src/gga_xc_lb.c,
src/gga_xc_xlyp.c, src/hyb_gga_xc_b3lyp.c,
src/hyb_gga_xc_o3lyp.c, src/lda.c, src/lda_c_xalpha.c,
src/lda_x.c, src/libxc_master.F90, src/work_lda.c, src/xc.h,
src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c:
*) 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] TODO, src/gga_c_am05.c, src/gga_c_p86.c,
src/gga_perdew.c, src/gga_xc_lb.c, src/lda.c, src/lda_c_xalpha.c,
src/libxc_master.F90, src/mix_func.c, src/work_gga_becke.c,
src/work_mgga_c.c, src/xc.h, src/xc_f.c,
testsuite/xc-consistency.c, testsuite/xc-get_data.c: *) First
step in the dircetion of vector calling libxc in order to
optimize performance.
2009-06-29 09:55 marques
* [r5654] src/mgga_x_br89.c, src/test.c, src/work_mgga_x.c: Some
more corrections to the TP09 functional. I believe that it might
be working now.
2009-06-25 15:43 marques
* [r5636] src/mgga.c, src/mgga_x_br89.c, src/work_mgga_x.c,
src/xc_f.c: 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] src/libxc_master.F90, src/xc_f.c: Now the mggas are again
implemented in the code.
2009-06-25 10:47 xavier
* [r5633] m4/acx.m4, m4/fc_integer.m4: 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] src/mgga_x_br89.c: Forgot a factor.
2009-06-24 15:18 marques
* [r5630] src/mgga_x_br89.c, src/mgga_x_lta.c, src/mgga_x_m06l.c,
src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c,
src/work_mgga_x.c, src/xc.h: 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] src/Makefile.am, src/libxc_master.F90, src/mgga_x_br89.c,
src/mgga_x_br97.c: *) I made a mistake in the year of
becke-roussel
*) hopefully it now compiles
2009-06-24 14:15 marques
* [r5628] src/Makefile.am, src/gga.c, src/gga_c_am05.c,
src/gga_c_p86.c, src/gga_perdew.c, src/gga_xc_lb.c,
src/hyb_gga.c, src/lda.c, src/libxc_master.F90, src/mgga.c,
src/mgga_c_tpss.c, src/mgga_x_br97.c, src/mgga_x_lta.c,
src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c,
src/mgga_xc_vsxc.c, src/test.c, src/work_gga_becke.c,
src/work_mgga_c.c, src/work_mgga_x.c, src/xc.h, src/xc_f.c,
testsuite/xc-consistency.c, testsuite/xc-get_data.c: *)
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] src: *) 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] ChangeLog: Small changes required to compile octopus with
ifort
2009-05-26 09:23 marques
* [r5495] ChangeLog: *) 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] ChangeLog, src/libxc_master.F90, src/xc_f.c: 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] src/gga_c_pbe.c, src/gga_x_pbe.c: 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] testsuite/Makefile.am: 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] ChangeLog, Makefile.am, configure.ac, m4/acx.m4,
m4/fcflags.m4, src/Makefile.am, src/functionals.c,
src/get_funcs.pl, src/gga.c, src/gga_c_am05.c, src/gga_c_lm.c,
src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c,
src/gga_c_pw91.c, src/gga_perdew.c, src/gga_x_2d_b86_mgc.c,
src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c,
src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_dk87.c,
src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c,
src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_pbe.c,
src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c,
src/gga_x_rpbe.c, src/gga_x_wc.c, src/gga_xc_1w.c,
src/gga_xc_b97.c, src/gga_xc_edf1.c, src/gga_xc_lb.c,
src/gga_xc_xlyp.c, src/hyb_gga.c, src/hyb_gga_xc_b1wc.c,
src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c,
src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/lca.c,
src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_1d_csc.c,
src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_hl.c,
src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c,
src/lda_c_wigner.c, src/lda_c_xalpha.c, src/lda_x.c,
src/lda_x_2d.c, src/lda_xc_teter93.c, src/libxc_master.F90,
src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_lta.c,
src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c,
src/mgga_xc_vsxc.c, src/mix_func.c, src/special_functions.c,
src/string_f.h, src/test.c, src/util.c, src/util.h,
src/work_gga_becke.c, src/work_gga_x.c, src/work_gga_x_2d.c,
src/work_lda.c, src/work_mgga_c.c, src/work_mgga_x.c, src/xc.h,
src/xc_f.c, src/xc_s.h, testsuite/Makefile.am,
testsuite/xc-consistency.c, testsuite/xc-get_data.c,
testsuite/xc-reference.pl, testsuite/xc-run_testsuite: Changed
the license with the script that Tobias sent. Thanks Tobias.
2009-04-13 22:25 xavier
* [r5202] Makefile.am: This fixes the problem with make distcheck.
2009-03-31 09:29 marques
* [r5133] ChangeLog, Makefile.am, src/Makefile.am: A couple more
fixes to the make environment
2009-03-31 09:09 marques
* [r5131] AUTHORS, NEWS, README, src/lda_x.c: Little corrections to
some stupid files
2009-03-26 10:27 marques
* [r5116] ChangeLog, Makefile.am, PACKAGING, configure.ac,
m4/acx.m4: 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] src/lda_x_2d.c: Forgot this file... sorry.
2009-03-20 12:00 marques
* [r5091] DONE, src/lda_c_2d_prm.c, src/lda_c_hl.c, src/test.c:
Some more fixes, and now HL also has Kxc.
2009-03-20 09:48 marques
* [r5090] configure.ac, src/Makefile.am, src/lda_c_1d_csc.c,
src/lda_c_2d_amgb.c, src/lda_x.c, src/test.c, src/work_lda.c,
src/work_lda_1d.c: 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] src/lda_x.c: MIGUEL CHECK THIS stray float
2009-03-16 08:33 marques
* [r5085] src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c,
src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_dk87.c,
src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c,
src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_pbe.c,
src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c,
src/gga_x_rpbe.c, src/gga_x_wc.c, src/lda_x.c, src/mgga_x_m06l.c,
src/test.c, src/util.h, src/work_gga_x.c: Som cleaning in the
ggas
2009-03-11 09:00 marques
* [r5078] src/string_f.h: 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] src/Makefile.am, src/lda_c_vwn.c, src/xc_f.c: Now also
VWN has analytical Kxc
2009-03-09 16:52 mjv500
* [r5069] configure.ac: had to fix dependencies after removal of
libstring_f - someone competent check this
2009-03-09 14:08 marques
* [r5067] DONE, src/lda_c_pw.c: Now pw also has analytical Kxc
2009-03-09 12:30 marques
* [r5065] DONE, src/test.c: 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] src/lda_c_pz.c: 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] src/lda.c, src/lda_c_rpa.c, src/lda_c_wigner.c,
src/lda_xc_teter93.c, src/test.c, src/util.h, src/work_lda.c: *)
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] src/lda.c, src/lda_c_hl.c, src/lda_c_pw.c,
src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c,
src/lda_c_wigner.c, src/lda_c_xalpha.c, src/lda_xc_teter93.c,
src/test.c, src/util.h, src/work_lda.c, src/xc.h: *) 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] src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c,
src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c,
src/lda_xc_teter93.c, src/work_lda.c: Cleaned a bit the LDAs.
2009-02-25 17:40 xavier
* [r5001] src/Makefile.am, src/lda_c_2d_prm.c,
src/lda_c_2d_prm08.c, src/libxc_master.F90, src/xc.h, src/xc_f.c,
testsuite/xc-consistency.c: 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] src/Makefile.am, src/lda_c_1d_csc.c,
src/libxc_master.F90, src/test.c, src/work_lda_1d.c, src/xc.h,
src/xc_config.h, src/xc_f.c: 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] m4/acx.m4: 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] DONE, TODO, src/Makefile.am, src/gga_x_bayesian.c: Added
a new form for the exachange enhancement factor that comes from a
bayesian best fit procedure
2008-12-02 08:38 marques
* [r4809] src/hyb_gga_xc_b1wc.c: Added a new hybrid,
XC_HYB_GGA_XC_mPW1K (modified Perdew-Wang for
kinetics)
2008-12-01 09:58 marques
* [r4808] TODO, src/gga_xc_b97.c, src/hyb_gga_xc_b3lyp.c,
src/hyb_gga_xc_b97.c: 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] TODO, src/Makefile.am, src/gga_xc_xlyp.c,
src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c,
src/hyb_gga_xc_b3p86.c, src/hyb_gga_xc_b3pw91.c,
src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_x3lyp.c: 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] src/gga_x_2d_b86_mgc.c, src/gga_x_pw91.c: *) 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] testsuite/hyb_gga_xc_b3lyp.data: 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] TODO, src/Makefile.am, src/gga.c, src/gga_xc_1w.c,
src/gga_xc_edf1.c, src/hyb_gga.c, src/hyb_gga_xc_b1wc.c,
src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b3p86.c,
src/hyb_gga_xc_b3pw91.c, src/hyb_gga_xc_b97.c,
src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c,
src/hyb_gga_xc_x3lyp.c, src/mix_func.c, src/xc.h: *) 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] src/hyb_gga_xc_b97.c: Sorry, there was a misspel that
broke the compilation
2008-11-26 09:43 marques
* [r4792] DONE, TODO, src/Makefile.am, src/gga.c, src/gga_xc_b97.c,
src/hyb_gga.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b97.c,
src/libxc_master.F90, src/util.h, src/work_gga_becke.c, src/xc.h,
src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c,
testsuite/xc-reference.pl: 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] src/work_gga_becke.c: Forgot this file...
2008-11-25 10:31 marques
* [r4787] src/Makefile.am, src/gga_xc_b97.c, src/gga_xc_hcth.c,
src/test.c: 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] src/gga_xc_hcth.c, testsuite/gga_xc_b97_1.data,
testsuite/gga_xc_b97_2.data: Added two other variants of Becke 97
2008-11-20 14:50 marques
* [r4777] src/gga_xc_hcth.c, testsuite/gga_xc_b97.data: Added Becke
97 functional
2008-11-14 13:49 marques
* [r4768] m4/fcflags.m4: Small things I found while trying to
compile in the new IBM Power 6 of CNRS
2008-10-22 09:52 marques
* [r4697] src/mgga_x_lta.c, src/work_mgga_x.c, src/xc_f.c: 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] src/mgga_x_lta.c, src/mgga_xc_vsxc.c, src/test.c,
src/work_mgga_c.c, src/work_mgga_x.c, testsuite/xc-consistency.c:
*) 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] src/xc_f.c: The name of a libxc function was too long for
fortran.
2008-10-20 13:21 marques
* [r4685] src/libxc_master.F90, src/work_mgga_c.c: 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] src/xc.h, src/xc_f.c: Sorry for the mess: it should
compile now!
2008-10-20 09:32 marques
* [r4682] src/Makefile.am, src/gga_x_2D_b86_mgc.c,
src/gga_x_2d_b86_mgc.c, src/lda_c_2D_amgb.c,
src/lda_c_2D_prm08.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm08.c,
src/work_gga_x_2d.c: Cleanup the mess of 2d and 2D. Now,
everything is lowercase.
2008-10-20 09:23 marques
* [r4681] src/Makefile.am, src/gga_x_2D_b86_mgc.c,
src/lda_c_2D_amgb.c, src/lda_c_2D_prm08.c, src/lda_c_amgb.c,