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,
src/lda_c_prm08.c, src/work_gga_x_2d.c: Added 2d to the
functionals in 2d
2008-10-20 09:12 marques
* [r4679] src/Makefile.am, src/gga_x_2D_b86_mgc.c,
src/mgga_xc_vsxc.c, src/test.c: 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] src/Makefile.am: Sorry, 2D GGAs will only go in the near
future ;)) Now it should
compile.
2008-10-17 14:55 marques
* [r4670] src/Makefile.am, src/mgga_x_gvt4.c, src/mgga_xc_vsxc.c,
src/util.h, src/work_mgga_c.c: *) 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] src/gga_perdew.c, src/mgga_c_tpss.c, src/work_mgga_x.c:
Some small fixes
2008-10-07 07:45 marques
* [r4598] src/Makefile.am, src/mgga_x_gvt4.c, src/mgga_x_m06l.c,
src/mgga_x_tau_hcth.c, src/test.c: Added the exchange part of the
tau-HCTH functional
2008-10-06 14:22 marques
* [r4591] src/Makefile.am, src/mgga_x_gvt4.c, src/mgga_x_m06l.c,
src/util.h: Added the exchange part of VSXC (called GVT4 for
whatever reason).
2008-10-06 12:46 marques
* [r4590] src/mgga_x_m06l.c: *) Changed the copyright notice to
something more "correct"
2008-10-06 12:43 marques
* [r4589] src/Makefile.am, src/gga_x_pbe.c, src/mgga_x_lta.c,
src/mgga_x_m06l.c, src/mgga_x_tpss.c, src/test.c, src/util.h,
src/work_mgga_x.c: *) 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] src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/test.c,
src/util.h, src/work_mgga_x.c: 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] src/mgga_x_lta.c, src/mgga_x_tpss.c, src/test.c,
src/work_mgga_x.c: 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] src/mgga.c, src/mgga_x_lta.c, src/work_mgga_x.c: I now
believe that the LTA is working.
2008-08-25 13:22 marques
* [r4512] src/work_mgga_x.c: Sorry, forgot this detail
2008-08-25 13:08 marques
* [r4511] src/Makefile.am, src/functionals.c, src/mgga.c,
src/mgga_c_tpss.c, src/mgga_x_lta.c, src/mgga_x_tpss.c,
src/work_mgga_x.c, src/xc.h, src/xc_f.c, testsuite/xc-get_data.c:
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] src/gga_c_lm.c, src/lda_c_hl.c: *) added von Barth and
Hedin LDA
*) Now langreth & Mehl depends on the vBH LDA as it should
2008-08-21 14:12 marques
* [r4504] DONE, TODO, src/Makefile.am, src/gga_c_lm.c: Added
Langreth & Mehl GGA correlation
2008-06-13 11:09 marques
* [r4277] src/Makefile.am, src/lda_c_prm08.c, src/libxc_master.F90,
src/xc.h, src/xc_f.c, testsuite/xc-consistency.c: *) Added a 2D
correlation functional by Esa, Stefano and me to the
library.
2008-05-30 07:45 marques
* [r4208] src/util.h: 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] DONE, src/gga_perdew.c: Small problem with the PBE
solved.
2008-05-07 08:46 marques
* [r4169] src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c,
src/util.h, testsuite/xc-consistency.c: 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] src/Makefile.am, src/hyb_gga_xc_b1wc.c: Added new hybrid
functional (B1WC)
2008-04-30 13:18 marques
* [r4128] DONE, src/gga_x_ft97.c, src/work_gga_x.c: Now also FT97
gets second derivatives. This took me almost a day to do :((
2008-04-29 13:41 marques
* [r4124] src/gga_x_am05.c: AM05 (exchange part) gets second
derivatives also
2008-04-29 11:41 marques
* [r4123] src/gga_c_pbe.c, src/gga_x_wc.c: Secon derivatives of the
WC functional
2008-04-29 10:05 marques
* [r4122] src/Makefile.am, src/gga_c_am05.c, src/gga_c_pbe.c,
src/gga_x_am05.c, src/gga_x_lg93.c, src/gga_x_mpbe.c,
src/gga_x_pbe.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/util.h:
Added two new functionals: mPBE and xPBE (both exchange and
correlation)
2008-04-29 08:23 marques
* [r4121] DONE, src/lda_xc_teter93.c: Now also Teter has second
derivatives
2008-04-29 07:56 marques
* [r4120] DONE, src/lda_c_pw.c: Now also PW92 is OK (including the
second derivatives)
2008-04-28 14:29 marques
* [r4117] DONE, src/lda_c_hl.c, src/lda_c_pz.c, src/lda_c_vwn.c:
Added the second derivatives to Perdew-Zunger.
2008-04-28 14:04 marques
* [r4116] src/hyb_gga_xc_b3lyp.c, src/lda_c_vwn.c, src/xc.h: *) 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] src/lda_c_hl.c, src/lda_c_vwn.c: *) Added second
derivatives of vwn functional
2008-04-28 11:45 marques
* [r4114] DONE, src/Makefile.am, src/lda_c_hl.c, src/lda_c_rpa.c,
src/lda_c_wigner.c, src/util.h, src/work_lda.c, src/xc_config.h,
testsuite/xc-consistency.c: *) 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] src/libxc_master.F90, src/xc.h, src/xc_f.c: 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] DONE, src/gga.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c,
src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_g96.c,
src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c,
src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_rpbe.c, src/lda.c,
src/lda_c_amgb.c, src/lda_c_pw.c, src/lda_x.c,
src/libxc_master.F90, src/xc.h, src/xc_f.c,
testsuite/Makefile.am, testsuite/xc-consistency.c,
testsuite/xc-run_testsuite: *) 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] Makefile.am: 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] src/gga_x_pbea.c: Macro call missing.
2008-04-02 14:21 marques
* [r4024] src/Makefile.am, src/gga_x_pbea.c: Added new functional
Madsen 07. This was sent to me by the author.
2008-04-02 14:14 marques
* [r4023] src/gga_c_am05.c, testsuite/xc-consistency.c: 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] src/gga_c_am05.c, src/gga_x_am05.c, src/work_gga_x.c:
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] src/Makefile.am: I also forgot this file. Let us see if
it now compiles.
2008-03-31 14:41 marques
* [r3987] m4/acx.m4, m4/fcflags.m4: I believe that I forgot these
files.
2008-03-31 14:38 marques
* [r3986] configure.ac: 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] src/special_functions.c: Forgot this file
2008-03-28 14:02 marques
* [r3960] configure.ac, m4/gsl.m4, src/Makefile.am,
src/gga_x_am05.c, src/util.h, src/work_gga_x.c,
testsuite/Makefile.am, testsuite/xc-consistency.c: *) 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] testsuite/Makefile.am: Because of the linking order,
sometimes gsl couldn't be found.
2008-03-22 16:48 xavier
* [r3926] m4/gsl.m4: gsl.m4 is also required by libxc.
2008-03-18 13:55 xavier
* [r3907] configure.ac: * Added a check for the inline keyword in
libxc.
2008-03-18 12:57 marques
* [r3905] configure.ac, src/Makefile.am, src/gga_x_am05.c,
testsuite/Makefile.am, testsuite/xc-reference.pl: 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] src/gga.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c,
src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_g96.c,
src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c,
src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c,
src/gga_x_wc.c, src/gga_xc_edf1.c, src/gga_xc_xlyp.c,
src/hyb_gga.c, src/libxc_master.F90, src/mgga_c_tpss.c,
src/work_gga_x.c, src/xc.h, src/xc_f.c,
testsuite/xc-consistency.c, testsuite/xc-get_data.c,
testsuite/xc-reference.pl: 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] src/Makefile.am: This should fix the compilation problems
in libxc.
2008-03-10 00:43 xavier
* [r3852] src/Makefile.am, src/libxc.F90, src/libxc_master.F90:
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] src/Makefile.am: File libxc.F90 was also missing from
Makefile.am.
2008-03-09 09:49 xavier
* [r3845] src/Makefile.am: One libxc file was missing from the
distribution.
2008-03-07 08:24 marques
* [r3835] src/Makefile.am, src/xc_s.h: Let's see if aramis is able
to compile in single precision mode like
this
2008-03-06 11:59 xavier
* [r3831] src/Makefile.am: 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] src/Makefile.am: I hope this solves the compilation issue
in pepita. I hate this vpath
thing!!!
2008-03-05 14:42 marques
* [r3822] src/Makefile.am: I hope this fixes the automatic
compilation
2008-03-05 08:38 marques
* [r3818] src/Makefile.am: Dependency missing in the makefile. Hope
this solves your problem,
Alberto...
2008-03-04 09:26 marques
* [r3809] configure.ac, src/Makefile.am, src/functionals.c,
src/get_funcs.pl, src/gga.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_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c,
src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c,
src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c,
src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c,
src/gga_x_wc.c, src/gga_xc_edf1.c, src/gga_xc_hcth.c,
src/gga_xc_lb.c, src/gga_xc_xlyp.c, src/hyb_gga.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_pbeh.c, src/hyb_gga_xc_x3lyp.c, src/lca.c,
src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_amgb.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_xc_teter93.c, src/libxc.F90,
src/libxc.f90.in, src/mgga.c, src/mgga_c_tpss.c,
src/mgga_x_tpss.c, src/util.c, src/util.h, src/work_gga_x.c,
src/xc.h, src/xc_config.h, src/xc_config.h.in, src/xc_f.c,
src/xc_s.h: 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] configure.ac, src/gga.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_b86.c, src/gga_x_b86_mgc.c,
src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_ft97.c,
src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_optx.c,
src/gga_x_pbe.c, src/gga_x_pw86.c, src/gga_x_pw91.c,
src/gga_x_rpbe.c, src/gga_x_wc.c, src/gga_xc_edf1.c,
src/gga_xc_hcth.c, src/gga_xc_lb.c, src/gga_xc_xlyp.c,
src/hyb_gga.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_pbeh.c, src/hyb_gga_xc_x3lyp.c, src/lca.c,
src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_amgb.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_xc_teter93.c, src/libxc.f90,
src/libxc.f90.in, src/mgga.c, src/mgga_c_tpss.c,
src/mgga_x_tpss.c, src/test.c, src/util.c, src/util.h,
src/work_gga_x.c, src/xc.h, src/xc_config.h.in, src/xc_f.c: 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] src/gga_x_pw91.c: 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] src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c: 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] src/Makefile.am, src/lda_xc_teter93.c: *) 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] src/Makefile.am: 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] src/Makefile.am: xc_funcs.h was not being installed.
2008-01-30 10:10 marques
* [r3667] src/gga_perdew.c: 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] src/xc_f.c: Another memory leak fixed, this time in
xc_f90_lda_end
2008-01-22 16:45 marques
* [r3653] src/lda.c: Another bug found by valgrind. Xavier, can you
check this one?
2008-01-09 13:12 marques
* [r3638] testsuite/gga_c_pw91.data, testsuite/xc-consistency.c,
testsuite/xc-get_data.c: *) 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] src/gga_c_pbe.c: 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] configure.ac, m4/acx.m4, testsuite/xc-get_data.c: * 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] src/test.c: 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] m4/acx.m4: * 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] TODO: Updated TODO list of libxc
2007-11-22 12:43 marques
* [r3585] src/Makefile.am, src/hyb_gga_xc_pbeh.c,
src/hyb_gga_xc_x3lyp.c: 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] src/gga_c_lyp.c, src/gga_c_pbe.c, src/gga_x_b86.c,
src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_dk87.c,
src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c,
src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pw86.c,
src/gga_x_pw91.c, src/gga_xc_hcth.c, src/hyb_gga.c,
src/lda_c_amgb.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: Made the references more uniform.
2007-11-19 14:33 marques
* [r3551] src/hyb_gga_xc_o3lyp.c: Forgot this file.
2007-11-19 14:32 marques
* [r3550] src/Makefile.am, src/functionals.c, src/get_funcs.pl,
src/hyb_gga.c, src/hyb_gga_b3pw91.c, src/hyb_gga_xc_b3lyp.c,
src/hyb_gga_xc_b3p86.c, src/hyb_gga_xc_b3pw91.c, src/libxc.f90,
src/xc_f.c: 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] src/Makefile.am, src/get_funcs.pl, src/gga.c,
src/gga_xc_lb.c, src/hyb_gga.c, src/hyb_gga_b3pw91.c, src/util.h,
src/xc.h: 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] src/get_funcs.pl, src/gga.c, src/gga_xc_lb.c,
src/libxc.f90, src/xc.h, src/xc_f.c: 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] m4/acx.m4: Bugfix: I had to insert the $LDFLAGS at two
more spots in the libxc AC macros.
2007-11-14 15:14 lorenzen
* [r3510] m4/acx.m4: Bugfix: the check for Fortran integer size in
libxc configure forgot about
$LDFLAGS during linkage.
2007-11-12 11:30 marques
* [r3493] src/Makefile.am: Dependecy missing: when compiling
without fortran, xc_funcs.h was not
generated.
2007-11-12 10:57 marques
* [r3491] src/Makefile.am, src/gga_c_p86.c, src/gga_c_pbe.c,
src/gga_c_pw91.c, src/gga_perdew.c, src/util.h: 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] src/Makefile.am: 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] Makefile.am, TODO: Added a TODO file
2007-10-25 13:32 marques
* [r3416] src/Makefile.am, src/gga_x_wc.c, src/gga_xc_edf1.c,
src/gga_xc_xlyp.c: Two new functionals GGA functionals:
Wu & Cohen
XLYP
2007-10-24 10:14 xavier
* [r3394] src/gga_c_pw91.c: 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] src, testsuite: Added some new generated files to the
svn:ignore lists.
2007-10-18 09:47 marques
* [r3375] src/Makefile.am, src/gga.c, src/gga_c_lyp.c,
src/gga_x_b88.c, src/gga_xc_edf1.c, src/gga_xc_lb.c, src/util.h,
src/xc.h, testsuite/Makefile.am, testsuite/gga_xc_edf1.data:
Added EDF1 functional. This is again a fit, this time by Adamson,
Gill,
and Pople.
2007-10-17 12:03 marques
* [r3371] COPYING, src/functionals.c, src/get_funcs.pl, src/gga.c,
src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c,
src/gga_c_pw91.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c,
src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_ft97.c,
src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_optx.c,
src/gga_x_pbe.c, src/gga_x_pw86.c, src/gga_x_pw91.c,
src/gga_x_rpbe.c, src/gga_xc_hcth.c, src/gga_xc_lb.c, src/lca.c,
src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_amgb.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/mgga.c, src/mgga_c_tpss.c, src/mgga_x_tpss.c,
src/test.c, src/util.c, src/util.h, src/work_gga_x.c, src/xc.h,
src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c,
testsuite/xc-reference.pl: 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] src/Makefile.am, src/gga_lb.c, src/gga_xc_hcth.c,
src/gga_xc_lb.c, testsuite/gga_xc_hcth_120.data,
testsuite/gga_xc_hcth_147.data, testsuite/gga_xc_hcth_407.data,
testsuite/gga_xc_hcth_93.data: 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] src/Makefile.am, src/libxc.f90: 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] src/Makefile.am, src/gga.c, src/gga_c_pw91.c,
src/gga_lb.c, testsuite/xc-reference.pl: 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] src/Makefile.am: The package created by "make dist" did
not contain the get_funcs.pl
script.
2007-10-16 03:02 acastro
* [r3362] src/Makefile.am: 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] src/Makefile.am, src/get_funcs.pl, src/lca.c,
src/lca_lch.c, src/lca_omc.c, src/mgga_c_tpss.c,
src/mgga_x_tpss.c: 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] src/Makefile.am, src/get_funcs.pl: 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] src/get_funcs.pl, src/gga_c_p86.c, src/gga_c_pbe.c,
testsuite/xc-reference.pl, testsuite/xc-run_testsuite: I hope to
have fixed the compilation issue now.
2007-10-15 14:54 marques
* [r3356] src/gga_c_p86.c, src/gga_c_pbe.c: I wonder if this solves
the problem with the compilation now
2007-10-15 14:20 xavier
* [r3355] src/Makefile.am: 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] src/work_gga_x.c: Forgot this file...
2007-10-15 13:36 marques
* [r3352] src/Makefile.am, src/get_funcs.pl, src/gga_c_lyp.c,
src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_lb.c, src/gga_x.c,
src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c,
src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c,
src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c,
src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/lda.c,
src/lda_c_amgb.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_funcs.c, src/lda_x.c, src/libxc.f90,
src/xc.h: 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] src/gga.c, src/gga_c_pbe.c, src/gga_x.c, src/libxc.f90,
src/xc.h: Added two more functionals: PBE_SOL (x and c), and RPBE
(x)
2007-10-08 18:25 xavier
* [r3321] m4/acx.m4: 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] src/lda.c: More fixes to the single precision version.
Now it is possible to run
gs calculations without segfaults.
2007-09-01 13:16 xavier
* [r3153] src/gga.c, src/gga_lb.c, src/lca.c, src/libxc.f90,
src/mgga.c, src/xc.h, src/xc_f.c: Added a single precision
interface for the rest of libxc calls.
2007-09-01 11:17 xavier
* [r3152] src/lda.c: Fixed a bug in my previous commit.
2007-09-01 10:29 xavier
* [r3151] src/lda.c, src/lda_c_amgb.c, src/lda_c_pw.c,
src/lda_c_pz.c, src/lda_c_vwn.c, src/lda_funcs.c, src/lda_x.c,
src/libxc.f90, src/util.c, src/util.h, src/xc.h, src/xc_f.c: *
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] src/util.h: 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] src/Makefile.am, testsuite/xc-run_testsuite: * 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] src: 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] src, testsuite: Now (almost all) the files generated by
configure are also included in
the svn:ignore properties.
2007-06-19 07:58 acastro
* [r3005] ., src, testsuite: Added to the svn:ignore property of
several directories the files
generated by autoreconf.
2007-06-19 07:52 acastro
* [r3004] .cvsignore: Removed the .cvsignore files, useless since a
lot of time
ago, I guess.
2007-06-14 16:26 xavier
* [r2998] src/libxc.f90: 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] configure.ac, src/Makefile.am: * Added some modifications
to libxc configuration files suggested by
Yann Poullion to ease the integration with Abinit.
2007-06-13 17:49 xavier
* [r2995] configure.ac, src/Makefile.am, src/libxc.f90: 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] configure.ac, src/xc_f.c: Bugfix: libxc was trying to
compile the fortran interface even when
--disable-fortran was specified.
2007-05-24 12:47 acastro
* [r2926] src/mgga_x_tpss.c: Removed C++ ("//") comments in favor
of old-style C comments ("/*
*/"), since some compilers refuse them.
2007-03-20 18:29 lorenzen
* [r2771] Makefile.am, src/Makefile.am, testsuite/Makefile.am,
testsuite/xc-reference.pl, testsuite/xc-run_testsuite: 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] src/mgga_c_tpss.c: * 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] testsuite/xc-get_data.c: 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] src/xc.h: Libxc header is now usable from C++.
2006-10-26 10:49 marques
* [r2518] src/gga_c_p86.c, src/gga_c_pbe.c: Added a workaround so
that the functionals do not return NaN when
sigma=0.
2006-10-25 08:48 marques
* [r2517] src/lda.c, src/lda_funcs.c: 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] src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_lb.c,
src/lca.c, src/lda.c, src/lda_c_amgb.c, src/lda_c_pw.c,
src/lda_funcs.c, src/lda_x.c, src/mgga_c_tpss.c,
src/mgga_x_tpss.c, src/util.h, src/xc.h, src/xc_f.c,
testsuite/gga_c_pbe.data, testsuite/gga_c_pbe.data-disabled,
testsuite/xc-consistency.c, testsuite/xc-get_data.c: 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] src/gga.c, src/gga_x.c, src/xc.h,
testsuite/gga_x_ft97_b.data: 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] src/gga_x.c: Hopefully, this fixes the compilation errors
of the last couple of
nightly builds. Trivial changes.
2006-10-13 14:13 marques
* [r2491] src/Makefile.am, src/gga_c_pbe.c, src/gga_pbe.c,
src/gga_x.c, src/gga_x_b86.c: I believe that these file names are
more convinient.
2006-10-13 09:32 marques
* [r2490] src/Makefile.am, src/gga.c, src/gga_c_p86.c,
src/gga_pbe.c, src/lda_x.c, src/xc.h, testsuite/gga_c_p86.data:
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] src/gga.c, src/gga_x_b86.c, src/xc.h: 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] src/gga.c, src/gga_x_b86.c, src/xc.h: Today's new
functional is dePristo & Kress 87 in two different versions.
2006-10-10 08:15 marques
* [r2479] src/gga.c, src/gga_x_b86.c, src/xc.h: Added the OPTX
exchange functional (Handy & Cohen 2001) asked by
Angelica.
2006-10-09 07:43 marques
* [r2477] m4/acx.m4, src/gga_pbe.c, src/gga_x_b86.c: *) 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] m4/acx.m4: I believe that Axel copied an old version of
acx.m4. This is the correct
version...
2006-10-06 16:34 marques
* [r2470] configure.ac, src/gga.c, src/gga_x_b86.c, src/xc.h,
testsuite/gga_x_pw91.data: 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] AUTHORS, COPYING, INSTALL, NEWS, m4/acx.m4: 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] configure.ac, src/functionals.c, src/xc.h, src/xc_f.c,
testsuite/xc-get_data.c: *) 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] src/Makefile.am, src/functionals.c, src/gga.c,
src/gga_c_lyp.c, src/gga_lb.c, src/gga_pbe.c, src/gga_x_b86.c,
src/lca.c, src/lca_lch.c, src/lca_omc.c, src/lda.c,
src/lda_c_amgb.c, src/lda_c_pw.c, src/lda_c_pz.c,
src/lda_c_vwn.c, src/lda_funcs.c, src/lda_x.c, src/mgga.c,
src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/util.h, src/xc.h,
src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c:
*) 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] src/gga.c, src/gga_c_lyp.c, src/gga_lb.c, src/gga_pbe.c,
src/gga_x_b86.c, src/lca.c, src/lca_lch.c, src/lca_omc.c,
src/lda.c, src/lda_c_amgb.c, src/lda_c_pw.c, src/lda_c_pz.c,
src/lda_c_vwn.c, src/lda_funcs.c, src/lda_x.c, src/mgga_c_tpss.c,
src/mgga_x_tpss.c, src/util.h, src/xc.h, src/xc_f.c,
testsuite/Makefile.am, testsuite/xc-consistency.c,
testsuite/xc-get_data.c, testsuite/xc-reference.pl,
testsuite/xc-run_regression_test.pl, testsuite/xc-run_testsuite:
*) 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] src/gga_c_lyp.c: Fixed the problems with the LYP
functional when rho[is]=0.
2006-10-03 14:48 marques
* [r2451] testsuite/gga_c_pbe.data,
testsuite/gga_c_pbe.data-disabled,
testsuite/xc-run_regression_test.pl: * 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] src/functionals.c: Forgot this file...
2006-10-02 22:26 marques
* [r2447] src/Makefile.am, src/gga.c, src/gga_c_lyp.c,
src/gga_lb.c, src/gga_pbe.c, src/gga_x_b86.c, src/gga_x_b88.c,
src/lda.c, src/lda_funcs.c, src/util.h, src/xc.h, src/xc_f.c,
testsuite/gga_c_lyp.data, testsuite/xc-run_regression_test.pl:
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] Makefile.am, configure.ac, gga.c, gga_lb.c, gga_pbe.c,
gga_x_b88.c, lca.c, lca_lch.c, lca_omc.c, lda.c, lda_c_amgb.c,
lda_c_pw.c, lda_c_pz.c, lda_c_vwn.c, lda_funcs.c, lda_x.c,
mgga.c, mgga_c_tpss.c, mgga_x_tpss.c, src, src/Makefile.am,
src/gga.c, src/gga_lb.c, src/gga_pbe.c, src/gga_x_b86.c,
src/gga_x_b88.c, src/lca.c, src/lca_lch.c, src/lca_omc.c,
src/lda.c, src/lda_c_amgb.c, src/lda_c_pw.c, src/lda_c_pz.c,
src/lda_c_vwn.c, src/lda_funcs.c, src/lda_x.c, src/mgga.c,
src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/test.c, src/util.c,
src/util.h, src/xc.h, src/xc_f.c, test.c, testsuite/Makefile.am,
testsuite/xc-get_data.c, testsuite/xc-run_regression_test.pl,
util.c, util.h, xc.h, xc_f.c: 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] gga_lb.c, gga_pbe.c, gga_x_b88.c, lda.c, lda_c_amgb.c,
lda_c_pw.c, lda_c_pz.c, lda_c_vwn.c, lda_funcs.c, lda_x.c,
mgga_x_tpss.c, testsuite/xc-get_data.c, util.h, xc.h, xc_f.c:
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] Makefile.am, gga.c, gga_lb.c, gga_pbe.c, gga_x_b88.c,
testsuite/gga_c_pbe.data, testsuite/gga_x_b88.data,
testsuite/gga_x_pbe.data, testsuite/lda_c_pw.data,
testsuite/xc-get_data.c, testsuite/xc-run_regression_test.pl,
util.h, xc.h: *) 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] Makefile.am, configure.ac, lda.c, lda_c_pz.c,
lda_c_vwn.c, lda_x.c, testsuite, testsuite/Makefile.am,
testsuite/lda_c_pz.data, testsuite/lda_c_vwn.data,
testsuite/lda_c_vwn_rpa.data, testsuite/lda_x.data,
testsuite/xc-get_data.c, testsuite/xc-run_regression_test.pl,
testsuite/xc-run_testsuite, util.h, xc.h: 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] AUTHORS, COPYING, ChangeLog, INSTALL, Makefile.am, NEWS,
README, configure.ac, m4, m4/acx.m4: 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] lca.c: Portability fix, variable declaration was not in
the beginning of file.
2006-05-24 10:16 athimm
* [r2149] Makefile.am: 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] ., .cvsignore: 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] gga_pbe.c, lda.c, test.c, xc_f.c: 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] lda.c, lda_x.c, xc.h, xc_f.c: 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] lda.c: Still one bug.
2006-04-04 19:42 acastro
* [r1979] gga_lb.c, gga_pbe.c, lda_funcs.c, lda_x.c, mgga_x_tpss.c,
test.c, xc.h, xc_f.c: 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] gga_lb.c, gga_pbe.c, lda.c, lda_funcs.c, lda_x.c,
mgga_x_tpss.c, util.h, xc.h, xc_f.c: *) 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] lda_c_vwn.c: 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] gga_lb.c: 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] lda.c, lda_c_vwn.c, lda_x.c, test.c: *) 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] lda_c_amgb.c: Bug fixed.
One wrong character kept me busy the whole afternoon.
2005-11-09 09:13 marques
* [r1642] lda.c, xc.h, xc_f.c: *) 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] lda.c: 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] lda.c, util.h, xc.h, xc_f.c: 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] lda_c_pw.c: There was a sign wrong in the definition of
pw92.
Micael, can you please test this functional?
2005-10-12 09:10 marques
* [r1552] Makefile.am: 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] Makefile.am: 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] Makefile.am: 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] test.c: 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] util.h: There were a couple of misspells in function
names
2005-06-07 11:58 acastro
* [r1201] Makefile.am, xc_f.c: I forgot to change also this when I
changed the config.h stuff.
2005-05-17 09:55 appel
* [r1121] Makefile.am: 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] lca_lch.c, lca_omc.c: LOL! Calculating derivatives is
always a hassle, even if only of simple functions ;))) Please
recheck them.
2005-04-06 14:45 micael
* [r1079] Makefile.am, lca.c, lca_lch.c, lca_omc.c, util.h, xc.h,
xc_f.c: *) 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] mgga_c_tpss.c: [*] 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] Makefile.am, lda.c, lda_x.c, xc.h, xc_f.c: 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] xc_f.c: This file was missing from the previous commit.
2005-03-17 17:33 marques
* [r1044] lda.c: Just a small rearrangement.
2005-03-17 17:23 marques
* [r1043] gga_lb.c, gga_pbe.c, lda.c, lda_c_pw.c, lda_funcs.c,
lda_x.c, mgga_x_tpss.c, test.c, util.h, xc.h, xc_f.c: *) 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] lda_funcs.c: 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] xc_f.c: 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] ., .cvsignore: now we are complete.
2004-12-15 15:01 marques
* [r964] mgga_c_tpss.c, mgga_x_tpss.c: 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.c, mgga_c_tpss.c, xc_f.c: MGGA "runs" but gives
non-sense!
2004-12-07 15:46 marques
* [r956] gga_pbe.c, mgga.c, mgga_c_tpss.c, test.c, util.h: 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] gga_lb.c, gga_pbe.c, lda_c_amgb.c, lda_c_pw.c, lda_c_pz.c,
lda_c_vwn.c, lda_funcs.c, lda_x.c, mgga.c, mgga_c_tpss.c,
mgga_x_tpss.c, test.c, util.h, xc.h, xc_f.c: code now compiles
and runs with -ansi flag. Hope this solves your problems,
Alberto.
2004-11-23 15:53 marques
* [r938] Makefile.am, mgga.c, mgga_c_tpss.c, mgga_x_tpss.c, test.c,
util.h, xc.h: 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] gga_pbe.c, lda_x.c, util.h, xc_f.c: several bug fixes.
2004-10-27 18:34 marques
* [r912] Makefile.am, gga.c, gga_lb.c, util.h, xc.h, xc_f.c: 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] Makefile.am, gga.c, gga_pbe.c, lda.c, lda_c_amgb.c,
lda_c_pw.c, lda_c_pz.c, lda_c_vwn.c, lda_funcs.c, lda_x.c,
util.h, xc.h, xc_f.c: There is now a mechanism to provide
informations about the functionals being used.
2004-10-26 20:12 marques
* [r907] Makefile.am, gga.c, gga_pbe.c, lda.c, util.c, util.h,
xc.h, xc_f.c: First support for GGAs.
Added PBE.
2004-10-21 15:01 marques
* [r904] util.c: removed an erraneous #include
2004-10-20 16:41 marques
* [r900] xc_f.c: *) 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] ., Makefile.am, lda.c, lda_c_amgb.c, lda_c_pw.c,
lda_c_pz.c, lda_c_vwn.c, lda_funcs.c, lda_x.c, test.c, util.c,
util.h, xc.h, xc_f.c: 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.
