Bug#771447: pre-approval for upload/unblock: libxc/2.1.1-1
Package: release.debian.org
Severity: normal
User: release.debian.org@packages.debian.org
Usertags: unblock
Please pre-approve an upload of libxc_2.1.1-1. This is an upstream
point release which fixes several important bugs in some of the
density-functionals implemented by libxc. Besides that, it also removes
two Fortran90 source files which are auto-generated at build time, and
fixes some problems in the build system.
I have reviewed the package file list and the symbols in libxc1, and
both are identical compared to 2.1.0.
The attached debdiff has been generated as follows:
debdiff libxc_2.1.0-2.dsc libxc_2.1.1-1.dsc | filterdiff -x '*configure'
-x '*Makefile.in' -x '*libxc.f90' -x '*libxc_funcs.f90'
unblock libxc/2.1.1-1
-- System Information:
Debian Release: jessie/sid
APT prefers testing-updates
APT policy: (500, 'testing-updates'), (500, 'testing')
Architecture: amd64 (x86_64)
Foreign Architectures: i386
Kernel: Linux 3.16-2-amd64 (SMP w/4 CPU cores)
Locale: LANG=en_US.utf8, LC_CTYPE=en_US.utf8 (charmap=UTF-8)
Shell: /bin/sh linked to /bin/dash
diff -Nru libxc-2.1.0/ChangeLog libxc-2.1.1/ChangeLog
--- libxc-2.1.0/ChangeLog 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/ChangeLog 2014-10-30 09:08:18.000000000 +0100
@@ -1,20 +1,134 @@
+2014-10-28 22:17 lehtola
+
+ * [r12060] src/hyb_gga_xc_cam_b3lyp.c: Backport of 12030 to
+ branches/2.1.x:
+ ------------------------------------------------------------------------
+ r12030 | lehtola | 2014-09-24 22:08:53 -0700 (Wed, 24 Sep 2014) |
+ 1 line
+
+ CAM-B3LYP and its tuned variant finally work.
+ ------------------------------------------------------------------------
+
+2014-10-28 22:17 lehtola
+
+ * [r12059] src/mgga_x_m08.c: Backport of 12029 to branches/2.1.x:
+ ------------------------------------------------------------------------
+ r12029 | lehtola | 2014-09-24 17:08:11 -0700 (Wed, 24 Sep 2014) |
+ 1 line
+
+ M11 is a hybrid functional.
+ ------------------------------------------------------------------------
+
+2014-10-28 22:16 lehtola
+
+ * [r12058] src/gga_x_sogga11.c: Backport of 12033 to
+ branches/2.1.x:
+ ------------------------------------------------------------------------
+ r12033 | lehtola | 2014-09-25 13:31:30 -0700 (Thu, 25 Sep 2014) |
+ 1 line
+
+ Fix the SOGGA11-X functional.
+ ------------------------------------------------------------------------
+
+2014-10-28 22:16 lehtola
+
+ * [r12057] src/mgga.c: Backport of 12037 to branches/2.1.x:
+ ------------------------------------------------------------------------
+ r12037 | lehtola | 2014-09-26 11:47:13 -0700 (Fri, 26 Sep 2014) |
+ 1 line
+
+ Need to initialize hybrid parameters in mgga routine.
+ ------------------------------------------------------------------------
+
+2014-10-28 12:50 micael
+
+ * [r12051] src/Makefile.am: Backport of 12050 to branches/2.1.x:
+ ------------------------------------------------------------------------
+ r12050 | micael | 2014-10-28 13:43:42 +0100 (Tue, 28 Oct 2014) |
+ 2 lines
+
+ Removing src/libxc.f90 and src/libxc_funcs.f90 from the
+ distribution, as these files are generated automatically at build
+ time.
+
+ ------------------------------------------------------------------------
+
+2014-10-27 16:21 dstrubbe
+
+ * [r12048] src/Makefile.am: Backport of 12004 to branches/2.1.x:
+ ------------------------------------------------------------------------
+ r12004 | marques | 2014-07-07 04:03:54 -0400 (Mon, 07 Jul 2014) |
+ 2 lines
+
+ This should solve the compilation problems of Benjamin Alldritt.
+ I don't understand why -lm was included through LDFLAGS...
+
+ ------------------------------------------------------------------------
+
+2014-04-01 18:42 dstrubbe
+
+ * [r11965] src/util.h: Backport of 11961 to branches/2.1.x:
+ ------------------------------------------------------------------------
+ r11961 | dstrubbe | 2014-03-30 22:40:26 -0400 (Sun, 30 Mar 2014)
+ | 2 lines
+
+ This change allows xc-info to link with the clang compiler.
+
+ ------------------------------------------------------------------------
+
+2014-04-01 14:26 micael
+
+ * [r11964] .: * Renamed directories to reflect the fact that libxc
+ has now its own repository.
+
+2014-03-30 20:10 dstrubbe
+
+ * [r11958] src/Makefile.am: Fixing dependencies for libxc-2.1.x:
+ * Backporting r11918 (which reverts r11897 among other things),
+ enabling parallel builds for single-precision.
+ * Restoring LTPREF definition (removed in r11890 which undid
+ libxc90 separation) and adapting it to variables and their
+ contents when we don't have libxc90; these things were introduced
+ r10979 and r10982.
+
+2014-03-30 18:54 dstrubbe
+
+ * [r11956] src/Makefile.am: Backport of 11899 to
+ branches/libxc-2.1.x:
+ ------------------------------------------------------------------------
+ r11899 | lehtola | 2014-03-20 06:20:01 -0400 (Thu, 20 Mar 2014) |
+ 1 line
+
+ xc-info should first be linked to -lxc and then to -lm.
+ ------------------------------------------------------------------------
+
+2014-03-21 11:19 micael
+
+ * [r11913] configure.ac: * Forgot to commit a couple of changes
+ related to the 2.1.0 release in the 2.1.x branch.
+
+2014-03-21 11:12 micael
+
+ * [r11912] ChangeLog, NEWS, PACKAGING: * Tagging Libxc version
+ 2.1.0.
+
2014-03-21 10:31 micael
- * [r11910] Makefile.am: * Removed the automatic Libxc Changelog
- update when creating the tarball.
+ * [r11911] Makefile.am: * Removed the automatic Libxc Changelog
+ update when creating the tarball.
2014-03-21 09:40 micael
- * [r11909] testsuite/Makefile.am: * The contents of the
- testsuite/inputs directory was missing from the distribution.
+ * [r11910] testsuite/Makefile.am: * The contents of the
+ testsuite/inputs directory was missing from the distribution.
2014-03-21 09:12 micael
- * [r11908] AUTHORS: * Updated Libxc AUTHORS file.
+ * [r11909] AUTHORS: * Updated Libxc AUTHORS file.
2014-03-20 13:03 micael
- * [r11902] src/Makefile.am, src/integrate.c, src/libxc_master.F90,
+ * [r11903] src/Makefile.am, src/integrate.c, src/libxc_master.F90,
src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/xc_s.h: Backport
of 11896 to branches/libxc-2.1.x:
------------------------------------------------------------------------
@@ -28,58 +142,58 @@
2014-03-20 10:09 lehtola
- * [r11897] src/Makefile.am: This should fix the SMP build error.
+ * [r11898] src/Makefile.am: This should fix the SMP build error.
2014-03-18 17:51 lehtola
- * [r11893] src/Makefile.am: Undo previous two commits, need to
+ * [r11894] src/Makefile.am: Undo previous two commits, need to
figure out another way to do this.
2014-03-18 17:45 lehtola
- * [r11892] src/Makefile.am: Fix typo in previous commit.
+ * [r11893] src/Makefile.am: Fix typo in previous commit.
2014-03-18 17:43 lehtola
- * [r11891] src/Makefile.am: Building library also needs modules
+ * [r11892] src/Makefile.am: Building library also needs modules
having been built.
2014-03-18 17:16 micael
- * [r11890] ., ChangeLog, INSTALL, configure.ac, src/Makefile.am: *
+ * [r11891] ., ChangeLog, INSTALL, configure.ac, src/Makefile.am: *
Created libxc-2.1.x branch.
* Merged the f90 interface library back into libxc in the new
branch.
2014-03-11 19:56 lehtola
- * [r11866] testsuite/xc-regression.c: Fix icc warning caused by
+ * [r11867] testsuite/xc-regression.c: Fix icc warning caused by
freeing uninitialized variable.
2014-03-11 19:32 dstrubbe
- * [r11865] src, testsuite: svn:ignore properties for new libxc
+ * [r11866] src, testsuite: svn:ignore properties for new libxc
executables.
2014-03-04 08:52 lehtola
- * [r11859] src/gga_x_wpbeh.c, src/xc_config.h, src/xc_unconfig.h:
+ * [r11860] src/gga_x_wpbeh.c, src/xc_config.h, src/xc_unconfig.h:
Macroize call to erfc in gga_x_wpbeh.
2014-03-01 13:22 lehtola
- * [r11849] testsuite/xc-regression.c: Use similar output precision
+ * [r11850] testsuite/xc-regression.c: Use similar output precision
to numerical precision in xc-regression.
2014-03-01 11:47 lehtola
- * [r11848] testsuite/regression/lda_x.pol.bz2,
+ * [r11849] testsuite/regression/lda_x.pol.bz2,
testsuite/regression/lda_x.unpol.bz2: Add lda reference files to
avoid compile errors.
2014-03-01 10:46 lehtola
- * [r11847] testsuite/Makefile.am, testsuite/input,
+ * [r11848] testsuite/Makefile.am, testsuite/input,
testsuite/input/BrOH, testsuite/input/BrOH+, testsuite/input/H,
testsuite/input/Li, testsuite/input/README, testsuite/xc-error.c,
testsuite/xc-regression.c, testsuite/xc-reset-regression,
@@ -89,96 +203,96 @@
2014-03-01 10:44 lehtola
- * [r11846] TODO: Add MCY functionals to TODO.
+ * [r11847] TODO: Add MCY functionals to TODO.
2014-02-28 23:32 lehtola
- * [r11845] src/expint_e1.c: Use double precision if necessary in
+ * [r11846] src/expint_e1.c: Use double precision if necessary in
expint_e1.
2014-02-28 23:20 lehtola
- * [r11844] src/xc_config.h: Fix bug in xc_config.h
+ * [r11845] src/xc_config.h: Fix bug in xc_config.h
2014-02-27 13:35 lehtola
- * [r11838] src/gga_x_b86_mgc.c, src/gga_x_pbe.c: Remove one unused
+ * [r11839] src/gga_x_b86_mgc.c, src/gga_x_pbe.c: Remove one unused
variable and fix initialization of PBEmol exchange.
2014-02-27 08:47 lehtola
- * [r11837] src/util.h: Forgot to modify function declarations for
+ * [r11838] src/util.h: Forgot to modify function declarations for
Bessel functions.
2014-02-27 08:25 lehtola
- * [r11836] src/bessel.c, src/mgga_x_br89.c: Changed some fabs() to
+ * [r11837] src/bessel.c, src/mgga_x_br89.c: Changed some fabs() to
ABS().
2014-02-27 07:27 lehtola
- * [r11835] testsuite/xc-get_data.c: Added missing argument to
+ * [r11836] testsuite/xc-get_data.c: Added missing argument to
fprintf.
2014-02-26 20:50 lehtola
- * [r11834] src/Makefile.am: Simplify Makefile by pulling out common
+ * [r11835] src/Makefile.am: Simplify Makefile by pulling out common
declaration per David Strubbe's proposal.
2014-02-26 20:36 lehtola
- * [r11832] src/Makefile.am: If single precision enabled, double
+ * [r11833] src/Makefile.am: If single precision enabled, double
precision modules still need to be installed.
2014-02-26 20:26 lehtola
- * [r11831] src/integrate.c, src/lda_x_1d.c, src/test.c, src/util.h:
+ * [r11832] src/integrate.c, src/lda_x_1d.c, src/test.c, src/util.h:
Last fixes to --enable-single.
2014-02-26 20:19 lehtola
- * [r11830] src/bessel.c, src/expint_e1.c, src/gga_x_ityh.c,
+ * [r11831] src/bessel.c, src/expint_e1.c, src/gga_x_ityh.c,
src/gga_x_sfat.c, src/lda_x_1d.c, src/mgga_x_2d_prhg07.c,
src/test.c, src/util.c, src/util.h: More fixes to
--enable-single.
2014-02-26 19:47 lehtola
- * [r11829] src/gga_c_ft97.c, src/hyb_mgga_xc_tpssh.c: Reduce scope
+ * [r11830] src/gga_c_ft97.c, src/hyb_mgga_xc_tpssh.c: Reduce scope
of some internal functions to fix --enable-single.
2014-02-26 19:13 lehtola
- * [r11828] src/gga_x_am05.c, src/special_functions.c, src/util.h:
+ * [r11829] src/gga_x_am05.c, src/special_functions.c, src/util.h:
Multiple precisions of Lambert W function.
2014-02-26 17:28 lehtola
- * [r11827] src/Makefile.am: Rewrite xc-info and libxcf90
+ * [r11828] src/Makefile.am: Rewrite xc-info and libxcf90
dependencies.
2014-02-26 16:21 lehtola
- * [r11826] testsuite/xc-get_data.c: Add support for hybrid mgga
+ * [r11827] testsuite/xc-get_data.c: Add support for hybrid mgga
functionals in xc-get_data.
2014-02-26 16:19 lehtola
- * [r11825] src/Makefile.am, src/xc-info.c: Added xc-info tool.
+ * [r11826] src/Makefile.am, src/xc-info.c: Added xc-info tool.
2014-02-26 16:15 lehtola
- * [r11824] src/Makefile.am: Fix SMP build.
+ * [r11825] src/Makefile.am: Fix SMP build.
2014-02-24 15:15 micael
- * [r11817] src/mgga_x_2d_prhg07.c: Another patch from Susi Lehtola:
+ * [r11818] src/mgga_x_2d_prhg07.c: Another patch from Susi Lehtola:
mgga_x_2d_prhg07.c uses long double arithmetic, so one should use
long double functions.
2014-02-24 15:13 micael
- * [r11816] src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_p86.c,
+ * [r11817] 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_c_sogga11.c,
src/gga_c_tca.c, src/gga_c_wi.c, src/gga_x_2d_b88.c,
src/gga_x_b88.c, src/gga_x_bpccac.c, src/gga_x_c09x.c,
@@ -194,7 +308,7 @@
2014-02-19 16:14 marques
- * [r11814] src/Makefile.am, src/gga_c_ft97.c, src/gga_c_q2d.c,
+ * [r11815] src/Makefile.am, src/gga_c_ft97.c, src/gga_c_q2d.c,
src/lda_c_2d_amgb.c, src/mgga_xc_otpss_d.c, src/test.c,
src/util.h, src/work_gga_c.c, src/work_lda.c, src/work_mgga_x.c:
Added the correlation part of the gga q2d. I have some doubts
@@ -204,71 +318,71 @@
2014-02-19 10:13 marques
- * [r11813] src/gga_x_hjs.c, src/gga_x_wpbeh.c, src/mgga_c_pkzb.c,
+ * [r11814] src/gga_x_hjs.c, src/gga_x_wpbeh.c, src/mgga_c_pkzb.c,
src/util.h: Fixed a couple of unitialized variables found by
Jussi Lehtola
2014-02-18 13:13 micael
- * [r11812] NEWS, PACKAGING, configure.ac: * Tagging Libxc version
+ * [r11813] NEWS, PACKAGING, configure.ac: * Tagging Libxc version
2.0.3.
2014-02-18 12:15 marques
- * [r11811] src/Makefile.am, src/gga_x_q2d.c: Added functional
+ * [r11812] src/Makefile.am, src/gga_x_q2d.c: Added functional
gga_x_q2d
2014-02-17 13:17 marques
- * [r11807] src/work_mgga_c.c: Solves the bug that Susi Lehtola
+ * [r11808] src/work_mgga_c.c: Solves the bug that Susi Lehtola
reported for the c_tpss.
2014-02-17 10:52 marques
- * [r11806] src/hyb_mgga_xc_tpssh.c, src/mgga_c_pkzb.c: Small
+ * [r11807] src/hyb_mgga_xc_tpssh.c, src/mgga_c_pkzb.c: Small
correction of reference
Now mgga_xc_revtpssh_init used revtpss correlation
2014-02-17 10:19 marques
- * [r11805] src/Makefile.am, src/hyb_mgga_xc_tpssh.c: Patch from
+ * [r11806] src/Makefile.am, src/hyb_mgga_xc_tpssh.c: Patch from
Susi Lehtola that implements XC_HYB_MGGA_XC_REVTPSSH and
XC_HYB_MGGA_XC_TPSSH.
2014-02-05 00:45 dstrubbe
- * [r11745] src/libxc_master.F90: The libxc fortran interface did
+ * [r11746] src/libxc_master.F90: The libxc fortran interface did
not provide the constant XC_FAMILY_HYB_MGGA.
2014-01-31 08:18 marques
- * [r11694] src/gga_x_lg93.c: Bug fix: variable was not given a
+ * [r11695] src/gga_x_lg93.c: Bug fix: variable was not given a
value. It sj=hould be zero, so I guess that most compilers were
actually giving the right number... Thanks David ;)
2013-12-17 14:42 marques
- * [r11592] src/gga_x_pbe.c: Added the functional GGA_X_PBE_MOL.
+ * [r11593] src/gga_x_pbe.c: Added the functional GGA_X_PBE_MOL.
Patch by Susi Lehtola.
2013-12-10 08:35 marques
- * [r11568] src/gga_x_b86.c, src/mgga_x_br89.c: Bug found by Søren
+ * [r11569] src/gga_x_b86.c, src/mgga_x_br89.c: Bug found by Søren
Smidstrup corrected (abs -> ABS)
2013-11-22 12:06 marques
- * [r11542] src/hyb_gga_xc_pbeh.c: Added variant of PBE0 with
+ * [r11543] src/hyb_gga_xc_pbeh.c: Added variant of PBE0 with
mixing=1/3
2013-11-09 04:25 xavier
- * [r11499] testsuite/xc-get_data.c: Converted a C++ style comment
+ * [r11500] testsuite/xc-get_data.c: Converted a C++ style comment
into a C style one.
2013-11-07 13:06 marques
- * [r11484] src/gga_c_wi.c, src/test.c, src/util.h,
+ * [r11485] src/gga_c_wi.c, src/test.c, src/util.h,
src/work_gga_c.c: First attempt at Kxc for the GGA correlations.
For now, the WI functional is working. This is however a very
simple functional with most of the dependencies missing. A lot of
@@ -276,117 +390,117 @@
2013-11-05 15:15 marques
- * [r11472] src/gga_x_am05.c: Bug fix. David, can you check if the
+ * [r11473] src/gga_x_am05.c: Bug fix. David, can you check if the
test is passed now?
2013-10-30 15:20 marques
- * [r11433] src/gga_x_ssb_sw.c, src/gga_x_vmt.c, src/util.c,
+ * [r11434] src/gga_x_ssb_sw.c, src/gga_x_vmt.c, src/util.c,
src/util.h: SSB_SW and VMT also have Kxc. I finished all exchange
GGA for which Kxc was relatively simple to calculate.
2013-10-30 14:41 marques
- * [r11432] src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_sogga11.c,
+ * [r11433] src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_sogga11.c,
src/util.c, src/util.h: Kxc for optx, mpbe, sogga11 and variants
2013-10-30 13:32 marques
- * [r11431] src/gga_x_dk87.c, src/gga_x_lv_rpw86.c, src/util.c,
+ * [r11432] src/gga_x_dk87.c, src/gga_x_lv_rpw86.c, src/util.c,
src/util.h: Added Kxc to lv_rpw86
added missing flags to dk87 (thanks Micael)
2013-10-30 12:58 marques
- * [r11430] src/gga_x_herman.c, src/gga_x_lg93.c, src/util.c,
+ * [r11431] src/gga_x_herman.c, src/gga_x_lg93.c, src/util.c,
src/util.h: Added Kxc for hermand and lg93
2013-10-30 12:30 marques
- * [r11429] src/gga_x_dk87.c, src/util.c, src/util.h: Kxc for
+ * [r11430] src/gga_x_dk87.c, src/util.c, src/util.h: Kxc for
DK87_R1 and DK87_R2
2013-10-30 12:17 marques
- * [r11428] src/gga_x_am05.c, src/gga_x_wc.c, src/util.c,
+ * [r11429] src/gga_x_am05.c, src/gga_x_wc.c, src/util.c,
src/util.h: Added Kxc to X_AM05
2013-10-22 11:33 marques
- * [r11378] src/mgga_x_ms.c: Updated reference
+ * [r11379] src/mgga_x_ms.c: Updated reference
2013-10-18 08:14 marques
- * [r11360] src/gga_x_b86_mgc.c, src/gga_x_bpccac.c,
+ * [r11361] src/gga_x_b86_mgc.c, src/gga_x_bpccac.c,
src/gga_x_c09x.c, src/gga_x_htbs.c, src/gga_x_wc.c, src/test.c,
src/util.c, src/util.h: KXC for C08x plus a series of bug
corrections.
2013-10-18 07:33 marques
- * [r11359] src/gga_x_b86.c, src/gga_x_b86_mgc.c,
+ * [r11360] src/gga_x_b86.c, src/gga_x_b86_mgc.c,
src/gga_x_bayesian.c, src/gga_x_bpccac.c, src/test.c, src/util.c,
src/util.h: Added Kxc to B86, B86_MGC, BAYESIAN, and BPCCAC.
2013-10-17 11:06 marques
- * [r11351] src/work_gga_x.c: Bug fix: had some lines misplaced, so
+ * [r11352] src/work_gga_x.c: Bug fix: had some lines misplaced, so
Fxc and Kxc were badly calculated if (and only if) Vxc was not
calculated.
2013-10-17 09:55 marques
- * [r11350] src/gga.c, src/gga_x_ak13.c, src/test.c, src/util.h,
+ * [r11351] src/gga.c, src/gga_x_ak13.c, src/test.c, src/util.h,
src/work_gga_x.c: Added Kxc to AK13
2013-10-17 07:28 marques
- * [r11349] src/gga_x_airy.c, src/test.c, src/util.c, src/util.h:
+ * [r11350] src/gga_x_airy.c, src/test.c, src/util.c, src/util.h:
Added Kxc to GGA_X_AIRY
2013-10-16 14:45 marques
- * [r11342] src/work_gga_x.c: Bug fixed: a factor of 4 too much in
+ * [r11343] src/work_gga_x.c: Bug fixed: a factor of 4 too much in
the calculation of Fxc
2013-10-11 12:39 marques
- * [r11322] src/gga_x_g96.c, src/gga_x_htbs.c, src/gga_x_pw86.c,
+ * [r11323] src/gga_x_g96.c, src/gga_x_htbs.c, src/gga_x_pw86.c,
src/gga_x_pw91.c, src/gga_x_rpbe.c: Added KXC for X_G96, X_RPBE,
X_HTBS, X_PW86, and X_PW91
2013-10-11 11:30 marques
- * [r11321] src/gga_x_wc.c: Added Kxc to X_WC
+ * [r11322] src/gga_x_wc.c: Added Kxc to X_WC
2013-10-11 11:20 marques
- * [r11320] src/gga_x_pbe.c: Added Kxc to exchange PBE-like
+ * [r11321] src/gga_x_pbe.c: Added Kxc to exchange PBE-like
functionals
2013-10-11 10:01 marques
- * [r11318] src/gga_x_b88.c: Kxc for B88-like functionals
+ * [r11319] src/gga_x_b88.c: Kxc for B88-like functionals
2013-10-11 09:45 marques
- * [r11317] src/gga_x_lb.c: Sorry, made an error in the prvious
+ * [r11318] src/gga_x_lb.c: Sorry, made an error in the prvious
commit
2013-10-11 09:44 marques
- * [r11316] src/gga_x_lb.c: This should fix the problem of David.
+ * [r11317] src/gga_x_lb.c: This should fix the problem of David.
2013-10-11 09:42 marques
- * [r11315] src/gga.c, src/gga_x_b86.c, src/test.c, src/util.c,
+ * [r11316] src/gga.c, src/gga_x_b86.c, src/test.c, src/util.c,
src/util.h, src/work_gga_x.c: We can now calculate third
derivatives for the exhange GGAs. For now only B86 works. Note
that most tests are failing at the moment.
2013-10-10 12:03 marques
- * [r11308] TODO, src/gga.c, src/gga_c_op.c, src/gga_k_dk.c,
+ * [r11309] TODO, src/gga.c, src/gga_c_op.c, src/gga_k_dk.c,
src/gga_k_meyer.c, src/gga_k_ol1.c, src/gga_k_ol2.c,
src/gga_k_pearson.c, src/gga_k_tflw.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,
@@ -407,42 +521,42 @@
2013-10-10 11:36 micael
- * [r11307] src/gga_k_tflw.c: Added XC_GGA_K_TFVW.
+ * [r11308] src/gga_k_tflw.c: Added XC_GGA_K_TFVW.
2013-10-10 11:15 micael
- * [r11306] testsuite/atomic_densities,
+ * [r11307] testsuite/atomic_densities,
testsuite/atomic_densities/H, testsuite/atomic_densities/Li: *
Added atomic densities and corresponding derivatives for H and Li
atoms.
2013-10-09 13:10 marques
- * [r11304] src/gga_x_pbe.c: Added K_APBEINT and K_REVAPBEINT
+ * [r11305] src/gga_x_pbe.c: Added K_APBEINT and K_REVAPBEINT
2013-10-09 12:32 marques
- * [r11303] src/gga_x_pbe.c: Added revAPBE for the kinetic energy
+ * [r11304] src/gga_x_pbe.c: Added revAPBE for the kinetic energy
2013-10-04 07:10 marques
- * [r11290] src/libxc_master.F90, src/xc_f.c: Changed function into
+ * [r11291] src/libxc_master.F90, src/xc_f.c: Changed function into
subroutine. Apparently, there is no way to keep all compilers
happy when interfacing functions between C and Fortran!
2013-09-30 19:09 marques
- * [r11284] src/libxc_master.F90: Sorry, there was one line I forgot
+ * [r11285] src/libxc_master.F90: Sorry, there was one line I forgot
to delete
2013-09-30 18:54 marques
- * [r11283] src/libxc_master.F90: Let's see if it now compiles in
+ * [r11284] src/libxc_master.F90: Let's see if it now compiles in
chum
2013-09-23 09:36 micael
- * [r11280] src/libxc_master.F90, src/xc_f.c: * The C part of the
+ * [r11281] src/libxc_master.F90, src/xc_f.c: * The C part of the
Fortran interface for the gga_ak13_get_asymptotic function was
missing.
* Made the Fortran name of the gga_ak13_get_asymptotic consistent
@@ -450,23 +564,23 @@
2013-09-23 08:19 micael
- * [r11279] src/libxc_master.F90: * XC_GGA_K_ABSR1 and
+ * [r11280] src/libxc_master.F90: * XC_GGA_K_ABSR1 and
XC_GGA_K_ABSR2 should also be included in the Fortran interface.
2013-09-20 11:49 marques
- * [r11275] src/xc.h: Little think I forgot to save before
+ * [r11276] src/xc.h: Little think I forgot to save before
committing...
2013-09-20 11:26 marques
- * [r11274] src/Makefile.am, src/gga_x_ak13.c, src/libxc_master.F90,
+ * [r11275] src/Makefile.am, src/gga_x_ak13.c, src/libxc_master.F90,
src/xc.h: Added exchange functional of Armiento and Kummel that
is becoming so popular
2013-09-19 15:06 marques
- * [r11270] src/gga_x_ityh.c, src/gga_x_sfat.c, src/lda_x.c,
+ * [r11271] src/gga_x_ityh.c, src/gga_x_sfat.c, src/lda_x.c,
src/mgga_x_m08.c, src/util.c, src/util.h: A little cleaning:
*) now the names of the attenuation interactions are defined
*) little routine that returns the enhancement factors avoiding
@@ -474,94 +588,94 @@
2013-09-19 14:13 marques
- * [r11269] src/Makefile.am, src/gga_x_sfat.c,
+ * [r11270] src/Makefile.am, src/gga_x_sfat.c,
src/hyb_gga_xc_camy_blyp.c, src/lda_x.c, src/xc.h: Submitted
patch by Rolf Wuerdemann implementing CAMY_BLYP
2013-09-16 12:34 marques
- * [r11261] src/gga_k_meyer.c, src/gga_k_tflw.c, src/xc.h: Changed
+ * [r11262] src/gga_k_meyer.c, src/gga_k_tflw.c, src/xc.h: Changed
name of functional from gga_k_absr(1,2) to gga_k_absp(1,2)
Had forgotten factor of 8 in gga_k_meyer
2013-09-16 12:29 marques
- * [r11260] src/Makefile.am, src/gga_k_meyer.c: Added another GGA
+ * [r11261] src/Makefile.am, src/gga_k_meyer.c: Added another GGA
kinetic energy
2013-09-16 10:31 micael
- * [r11259] src/gga_k_tflw.c: * A reference was slightly wrong.
+ * [r11260] src/gga_k_tflw.c: * A reference was slightly wrong.
2013-09-13 08:56 marques
- * [r11251] src/hyb_gga_xc_pbeh.c: Added another reference to PBE0
+ * [r11252] src/hyb_gga_xc_pbeh.c: Added another reference to PBE0
2013-09-09 14:53 marques
- * [r11248] src/gga_x_n12.c: N12_SX is a hybrid GGA, not a GGA
+ * [r11249] src/gga_x_n12.c: N12_SX is a hybrid GGA, not a GGA
2013-09-09 14:05 marques
- * [r11247] TODO: Another functional for the TODO list
+ * [r11248] TODO: Another functional for the TODO list
2013-09-09 09:32 marques
- * [r11246] src/Makefile.am, src/gga_x_ityh.c, src/gga_x_lv_rpw86.c,
+ * [r11247] src/Makefile.am, src/gga_x_ityh.c, src/gga_x_lv_rpw86.c,
src/gga_x_pw86.c, src/util.h: Added functional gga_x_lv_rpw86
2013-09-04 16:39 micael
- * [r11235] TODO: Yet another set of missing functionals from libxc.
+ * [r11236] TODO: Yet another set of missing functionals from libxc.
2013-09-04 09:59 marques
- * [r11234] src/gga_x_pbe.c: Sorry, a 0 in the wrong place... don't
+ * [r11235] src/gga_x_pbe.c: Sorry, a 0 in the wrong place... don't
know how it got there ;)
2013-09-04 09:49 marques
- * [r11233] src/gga_x_pbe.c: Corrected bug in PBEint
+ * [r11234] src/gga_x_pbe.c: Corrected bug in PBEint
2013-08-28 09:24 micael
- * [r11176] TODO: Added another missing functional to the TODO list.
+ * [r11177] TODO: Added another missing functional to the TODO list.
2013-08-22 08:52 micael
- * [r11156] TODO: * Added more missing functionals to the TODO file.
+ * [r11157] TODO: * Added more missing functionals to the TODO file.
2013-08-21 16:25 micael
- * [r11155] TODO: * Removed references to already implemented
+ * [r11156] TODO: * Removed references to already implemented
functionals.
* Added several missing functionals.
2013-08-21 10:24 marques
- * [r11154] TODO: Forgot to merge TODo
+ * [r11155] TODO: Forgot to merge TODo
2013-08-21 09:57 marques
- * [r11153] src/gga_x_bpccac.c, src/gga_x_pbe.c: Buf fixed: bpccac
+ * [r11154] src/gga_x_bpccac.c, src/gga_x_pbe.c: Buf fixed: bpccac
functional should use a different version of revPBE. People
should be more original with the names of the functionals!!!
Added another revise dversion of PBE, that I called PBE_TCA
2013-08-20 14:36 marques
- * [r11151] src/gga_x_sogga11.c: Wrong citation
+ * [r11152] src/gga_x_sogga11.c: Wrong citation
2013-08-12 13:06 marques
- * [r11105] src/gga_x_pbea.c: Bug fix: the value of alpha of
+ * [r11106] src/gga_x_pbea.c: Bug fix: the value of alpha of
PBEalpha seems to be 0.52 and not 0.5. Strangely enough the
original routine (with alpha=0.5) had been sent to be by G.
Madsen, the author of the functional.
2013-08-05 15:09 xavier
- * [r11066] src/Makefile.am, src/util.h, src/xc.h, src/xc_f.c,
+ * [r11067] src/Makefile.am, src/util.h, src/xc.h, src/xc_f.c,
src/xc_unconfig.h, testsuite/xc-get_data.c: Bugfix: xc.h was
defining FLOAT and other undocumented macros that
could case name clashes with user code. Now these macros are not
@@ -570,26 +684,26 @@
2013-08-05 15:04 marques
- * [r11065] src/gga_x_pbe.c: Added x_pbeint
+ * [r11066] src/gga_x_pbe.c: Added x_pbeint
2013-08-05 14:51 marques
- * [r11064] src/gga_c_pbe.c: Added c_PBEint, c_zPBEsol, c_zPBEint
+ * [r11065] src/gga_c_pbe.c: Added c_PBEint, c_zPBEsol, c_zPBEint
2013-07-16 16:59 micael
- * [r11011] src/xc_f.c: * Improved the functional_get_name Fortran
+ * [r11012] src/xc_f.c: * Improved the functional_get_name Fortran
interface.
2013-07-16 16:56 micael
- * [r11010] src/lda_xc_teter93.c: Bug fix: some variable were used
+ * [r11011] src/lda_xc_teter93.c: Bug fix: some variable were used
before being set when calculating the second and third
derivatives with spin-polarization.
2013-07-11 18:39 dstrubbe
- * [r10982] src/Makefile.am: I broke libxc compilation on chum
+ * [r10983] src/Makefile.am: I broke libxc compilation on chum
(older automake/libtool versions) with r10979, by explicitly
referring to the objects produced by libtool. Unfortunately,
their names are not always the same. Surprisingly,
@@ -606,7 +720,7 @@
2013-07-11 16:42 dstrubbe
- * [r10979] src/Makefile.am: libxc has had occasional trouble with a
+ * [r10980] src/Makefile.am: libxc has had occasional trouble with a
parallel build (make -j). I have tried to fix this before, but
with only partial success. I think this might be real solution.
Dependencies are in terms of the funny objects libtool makes, not
@@ -619,20 +733,20 @@
2013-07-11 15:28 micael
- * [r10978] Makefile.am, build/Makefile.am, configure.ac,
+ * [r10979] Makefile.am, build/Makefile.am, configure.ac,
m4/fc_integer.m4, m4/fcflags.m4, m4/fortran.m4, src/Makefile.am,
src/libxc_master.F90, src/string_f.h, testsuite/Makefile.am:
Corrected the FSF address in the copyright.
2013-07-11 13:19 micael
- * [r10975] src/gga_x_kt.c, src/gga_x_ssb_sw.c, src/gga_x_vmt.c,
+ * [r10976] src/gga_x_kt.c, src/gga_x_ssb_sw.c, src/gga_x_vmt.c,
src/lda_c_2d_prm.c, src/mgga_c_pkzb.c, src/mgga_x_pkzb.c: *
Removed unused variables in libxc.
2013-07-11 12:50 micael
- * [r10973] src/gga_c_am05.c, src/gga_c_ft97.c, src/gga_c_lm.c,
+ * [r10974] src/gga_c_am05.c, src/gga_c_ft97.c, src/gga_c_lm.c,
src/gga_c_lyp.c, src/gga_c_op.c, src/gga_c_optc.c,
src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c,
src/gga_c_sogga11.c, src/gga_c_tca.c, src/gga_c_wi.c,
@@ -665,32 +779,32 @@
2013-07-10 07:59 micael
- * [r10957] NEWS, PACKAGING, configure.ac: * Tagging version 2.0.2
+ * [r10958] NEWS, PACKAGING, configure.ac: * Tagging version 2.0.2
* Updated ChangeLog, NEWS, etc.
2013-07-01 13:20 marques
- * [r10929] src/util.c: Making sure we never divide by zero.
+ * [r10930] src/util.c: Making sure we never divide by zero.
Reported by Vittorio Zecca and David.
2013-07-01 13:15 marques
- * [r10928] src/gga_x_c09x.c, testsuite/xc-consistency.c: *)
+ * [r10929] src/gga_x_c09x.c, testsuite/xc-consistency.c: *)
Corrected vug in c09x as reported by Lampros Andrinopoulos
*) Corrected bug in xc-consistency
2013-06-26 16:46 askhl
- * [r10911] src/lda_c_2d_amgb.c: spelling
+ * [r10912] src/lda_c_2d_amgb.c: spelling
2013-06-18 15:05 marques
- * [r10868] src/hyb_gga_xc_b3lyp.c: Added a revised B3LYP
+ * [r10869] src/hyb_gga_xc_b3lyp.c: Added a revised B3LYP
functional.
2013-06-17 15:05 dstrubbe
- * [r10860] configure.ac, m4/fortran.m4: Updating libxc build system
+ * [r10861] configure.ac, m4/fortran.m4: Updating libxc build system
from octopus changes:
* Replaced obsolete AC_TRY_LINK_FUNC with AC_LINK_IFELSE.
* Removed AC_LANG_PREPROC(Fortran) and imported new ACX_FCCPP and
@@ -700,18 +814,18 @@
2013-06-17 05:05 dstrubbe
- * [r10859] m4/acx.m4, m4/fortran.m4: Renaming libxc m4 macro in
+ * [r10860] m4/acx.m4, m4/fortran.m4: Renaming libxc m4 macro in
accordance with name change in octopus since it was copied in.
This is in preparation for merging recent changes in octopus file
to libxc.
2013-06-13 13:46 marques
- * [r10847] src/xc.h: Sorry, small mistake in definition.
+ * [r10848] src/xc.h: Sorry, small mistake in definition.
2013-06-13 12:51 marques
- * [r10846] src/Makefile.am, src/gga_c_pbe.c, src/gga_xc_oblyp_d.c,
+ * [r10847] src/Makefile.am, src/gga_c_pbe.c, src/gga_xc_oblyp_d.c,
src/mgga_c_pkzb.c, src/mgga_x_tpss.c, src/mgga_xc_otpss_d.c,
src/xc.h: Added a few functionals:
@@ -721,32 +835,32 @@
2013-05-28 14:42 marques
- * [r10735] src/Makefile.am: Next attempt at compiling in chum. But
+ * [r10736] src/Makefile.am: Next attempt at compiling in chum. But
can someone update the buggy libtool of this machine?
2013-05-28 14:35 marques
- * [r10734] src/Makefile.am: Following's Xavier suggestion, I
+ * [r10735] src/Makefile.am: Following's Xavier suggestion, I
changed the name of the library to libxcf90
2013-05-28 14:29 marques
- * [r10733] src/Makefile.am: I really hate libtools
+ * [r10734] src/Makefile.am: I really hate libtools
2013-05-28 14:18 marques
- * [r10732] src/Makefile.am: Let's see if this fixes compilation
+ * [r10733] src/Makefile.am: Let's see if this fixes compilation
with some slaves
2013-05-28 13:18 marques
- * [r10730] src/Makefile.am: Following Yann's suggestion, I
+ * [r10731] src/Makefile.am: Following Yann's suggestion, I
separated libxc in two libraries, one containing the actual
library (libxc) and another the Fortran bindings (libxcf).
2013-05-28 13:11 marques
- * [r10729] src/libxc_master.F90, src/xc_f.c: Patch by Yann
+ * [r10730] src/libxc_master.F90, src/xc_f.c: Patch by Yann
Pouillon:
Please find attached a patch for LibXC 2.0.1 adding the following
@@ -766,37 +880,37 @@
2013-05-27 09:58 micael
- * [r10724] src/gga_x_lb.c: Reverting #10345 and #10396.
+ * [r10725] src/gga_x_lb.c: Reverting #10345 and #10396.
2013-05-17 14:27 dstrubbe
- * [r10626] src/lda_c_pw.c, src/mgga_x_tpss.c: Typos in libxc.
+ * [r10627] src/lda_c_pw.c, src/mgga_x_tpss.c: Typos in libxc.
2013-05-17 12:48 marques
- * [r10625] src/gga_x_vmt.c: Added two version of VMT{8,4}
+ * [r10626] src/gga_x_vmt.c: Added two version of VMT{8,4}
2013-05-17 11:40 marques
- * [r10624] src/Makefile.am, src/gga_x_vmt.c: Added functional
+ * [r10625] src/Makefile.am, src/gga_x_vmt.c: Added functional
gga_x_vmt
2013-05-17 09:33 marques
- * [r10621] src/mgga_x_tpss.c: Added BLOC meta-GGA
+ * [r10622] src/mgga_x_tpss.c: Added BLOC meta-GGA
2013-05-13 07:31 marques
- * [r10585] src/lda_x.c: Bug found by Toon Verstraelen fixed.
+ * [r10586] src/lda_x.c: Bug found by Toon Verstraelen fixed.
2013-04-29 16:59 dstrubbe
- * [r10468] src/Makefile.am: libxc: Fixing dependency that was
+ * [r10469] src/Makefile.am: libxc: Fixing dependency that was
poorly written (by me) and could cause "make -j install" to fail.
2013-04-22 15:16 umberto
- * [r10396] src/gga_x_lb.c: Profiled minimum density values for lb94
+ * [r10397] src/gga_x_lb.c: Profiled minimum density values for lb94
functional.
The value previously set to 5e-13 is now 1e-14.
I haven''t checked against an extensive test set so the threshold
@@ -804,23 +918,23 @@
2013-04-16 10:41 umberto
- * [r10345] src/gga_x_lb.c: Fixes LB94 NaN in TD runs with adsorbing
+ * [r10346] src/gga_x_lb.c: Fixes LB94 NaN in TD runs with adsorbing
boundaries.
2013-03-26 09:29 marques
- * [r10289] src/gga_c_op.c: Small typo found by Xavier Gonze
+ * [r10290] src/gga_c_op.c: Small typo found by Xavier Gonze
2013-02-12 13:20 marques
- * [r9960] src/Makefile.am, src/mgga_c_cc06.c, src/mgga_c_cs.c,
+ * [r9961] src/Makefile.am, src/mgga_c_cc06.c, src/mgga_c_cs.c,
testsuite/regression/mgga_c_cc06.data.bz2,
testsuite/regression/mgga_c_cs.data.bz2: I had forgotten the
Colle and Salvetti functional. It is added now ;)
2013-02-07 08:45 marques
- * [r9940] src/Makefile.am, src/mgga_x_mk00.c, src/work_mgga_x.c,
+ * [r9941] src/Makefile.am, src/mgga_x_mk00.c, src/work_mgga_x.c,
testsuite/regression/mgga_x_br89.data.bz2,
testsuite/regression/mgga_x_mk00.data.bz2,
testsuite/regression/mgga_x_mk00b.data.bz2: Added the functionals
@@ -831,13 +945,13 @@
2013-02-06 14:25 marques
- * [r9938] TODO, src/Makefile.am, src/mgga_c_cc06.c,
+ * [r9939] TODO, src/Makefile.am, src/mgga_c_cc06.c,
testsuite/regression/mgga_c_cc06.data.bz2: Added functional
mgga_c_cc06
2013-02-05 15:53 marques
- * [r9935] src/mgga_x_m08.c,
+ * [r9936] src/mgga_x_m08.c,
testsuite/regression/hyb_mgga_x_m11.data.bz2,
testsuite/regression/mgga_x_m08_hx.data.bz2,
testsuite/regression/mgga_x_m08_so.data.bz2,
@@ -847,7 +961,7 @@
2013-02-05 13:34 marques
- * [r9934] src/Makefile.am, src/mgga_c_m08.c,
+ * [r9935] src/Makefile.am, src/mgga_c_m08.c,
testsuite/regression/mgga_c_m08_hx.data.bz2,
testsuite/regression/mgga_c_m08_so.data.bz2,
testsuite/regression/mgga_c_m11.data.bz2,
@@ -859,7 +973,7 @@
2013-02-05 11:46 marques
- * [r9933] src/gga_x_n12.c, src/gga_xc_b97.c, src/mgga_x_mn12.c,
+ * [r9934] src/gga_x_n12.c, src/gga_xc_b97.c, src/mgga_x_mn12.c,
testsuite/regression/gga_c_n12.data.bz2,
testsuite/regression/gga_c_n12_sx.data.bz2,
testsuite/regression/gga_x_n12.data.bz2,
@@ -871,7 +985,7 @@
2013-02-05 09:31 marques
- * [r9932] src/Makefile.am, src/gga_x_n12.c,
+ * [r9933] src/Makefile.am, src/gga_x_n12.c,
testsuite/regression/gga_x_n12.data.bz2,
testsuite/regression/gga_x_n12_sx.data.bz2: Added the functionals
GGA_X_N12 and GGA_X_N12_SX. Note that the library "Minnesota
@@ -880,31 +994,31 @@
2013-02-04 13:47 marques
- * [r9931] src/hyb_gga_xc_b1wc.c,
+ * [r9932] src/hyb_gga_xc_b1wc.c,
testsuite/regression/hyb_gga_xc_mpwlyp1m.data.bz2: Added
hyb_gga_xc_mpwlyp1m
2013-02-04 13:17 marques
- * [r9930] src/gga_xc_1w.c, src/hyb_mgga_xc_m05.c,
+ * [r9931] src/gga_xc_1w.c, src/hyb_mgga_xc_m05.c,
testsuite/regression/mgga_xc_tpsslyp1w.data.bz2: Added
mgga_xc_tpsslyp1w
2013-02-04 12:34 marques
- * [r9929] src/gga_x_pw91.c, src/hyb_mgga_xc_m05.c,
+ * [r9930] src/gga_x_pw91.c, src/hyb_mgga_xc_m05.c,
testsuite/regression/hyb_mgga_xc_pw6b95.data.bz2,
testsuite/regression/hyb_mgga_xc_pwb6k.data.bz2: Added
mgga_xc_pwb6k and mgga_xc_pw6b95
2013-02-04 12:16 marques
- * [r9928] src/mgga_c_bc95.c, src/xc.h: Added more flexibility to
+ * [r9929] src/mgga_c_bc95.c, src/xc.h: Added more flexibility to
Becke95
2013-02-04 11:10 marques
- * [r9927] src/gga_x_pw91.c, src/xc.h,
+ * [r9928] src/gga_x_pw91.c, src/xc.h,
testsuite/regression/gga_c_vpbe.data.bz2,
testsuite/regression/gga_x_mpw91.data.bz2,
testsuite/regression/gga_xc_mpwlyp1w.data.bz2,
@@ -920,33 +1034,33 @@
2013-02-04 09:43 marques
- * [r9926] src/Makefile.am, src/mgga_x_mn12.c: Added the functionals
+ * [r9927] src/Makefile.am, src/mgga_x_mn12.c: Added the functionals
MGGA_X_MN12_L and MGGA_X_MN12_SX
2013-01-23 11:52 marques
- * [r9882] src/libxc_master.F90: Changed the name of a variable and
+ * [r9883] src/libxc_master.F90: Changed the name of a variable and
a comment. Thanks Fabien.
2013-01-23 09:52 marques
- * [r9881] src/functionals.c, src/hyb_gga_xc_hse.c,
+ * [r9882] src/functionals.c, src/hyb_gga_xc_hse.c,
src/hyb_gga_xc_pbeh.c, src/libxc_master.F90, src/xc.h,
src/xc_f.c: Removed interface to _set_cam and _set_exx.
Added interface to set mixing of both pbe0 and hse
2013-01-23 09:23 marques
- * [r9880] src/gga_c_pbe.c: Corrected reference. Thanks David.
+ * [r9881] src/gga_c_pbe.c: Corrected reference. Thanks David.
2013-01-22 13:40 marques
- * [r9879] src/mgga_c_pkzb.c, src/mgga_c_vsxc.c: Added revisedTPSS
+ * [r9880] src/mgga_c_pkzb.c, src/mgga_c_vsxc.c: Added revisedTPSS
correlation
2013-01-22 13:20 marques
- * [r9877] testsuite/regression/gga_c_ft97.data.bz2,
+ * [r9878] testsuite/regression/gga_c_ft97.data.bz2,
testsuite/regression/gga_c_optc.data.bz2,
testsuite/regression/gga_c_vpbe.data.bz2,
testsuite/regression/gga_xc_b97.data.bz2,
@@ -1012,115 +1126,115 @@
2013-01-22 13:15 marques
- * [r9876] src/gga_c_optc.c, src/gga_c_pbe.c, src/gga_x_hjs.c,
+ * [r9877] src/gga_c_optc.c, src/gga_c_pbe.c, src/gga_x_hjs.c,
src/work_gga_x.c: Added the variant PBE (vPBE) functional. From
my tests this is virtually identical to the PBE.
2013-01-22 12:25 marques
- * [r9875] src/functionals.c, src/libxc_master.F90, src/xc.h,
+ * [r9876] src/functionals.c, src/libxc_master.F90, src/xc.h,
src/xc_f.c: Added interfaces to get/set hybrid and cam parameters
2013-01-21 16:37 micael
- * [r9874] ChangeLog: * Tagging Libxc version 2.0.1.
+ * [r9875] ChangeLog: * Tagging Libxc version 2.0.1.
2013-01-21 14:40 micael
- * [r9872] src/gga_c_optc.c, src/gga_x_hjs.c: * Some NaN were still
+ * [r9873] src/gga_c_optc.c, src/gga_x_hjs.c: * Some NaN were still
appearing.
2013-01-21 12:34 marques
- * [r9871] src/mgga_c_pkzb.c: Fixed NaNs in the TPSS and PKZB
+ * [r9872] src/mgga_c_pkzb.c: Fixed NaNs in the TPSS and PKZB
2013-01-21 12:29 marques
- * [r9870] src/gga_x_hjs.c: This fixes the NaNs that were appearing
+ * [r9871] src/gga_x_hjs.c: This fixes the NaNs that were appearing
on the HJS_B88 functional
2013-01-21 10:23 marques
- * [r9869] src/gga_c_wl.c: No more NaN in gga_c_wl
+ * [r9870] src/gga_c_wl.c: No more NaN in gga_c_wl
2013-01-21 10:11 marques
- * [r9868] src/gga_c_optc.c: No more NaNs in optc ;)
+ * [r9869] src/gga_c_optc.c: No more NaNs in optc ;)
2013-01-18 22:08 dstrubbe
- * [r9844] .: svn:ignore for new file 'test-driver'
+ * [r9845] .: svn:ignore for new file 'test-driver'
2013-01-18 08:59 marques
- * [r9839] src/gga_c_optc.c, src/gga_x_hjs.c, src/mgga_x_m08.c:
+ * [r9840] src/gga_c_optc.c, src/gga_x_hjs.c, src/mgga_x_m08.c:
Small bug fixes. Micael can you check if any of the segfaults
disapears?
2013-01-16 13:42 marques
- * [r9832] src/Makefile.am, src/gga_c_ft97.c, src/mgga_x_ms.c,
+ * [r9833] src/Makefile.am, src/gga_c_ft97.c, src/mgga_x_ms.c,
src/test.c: Added new metagga functionals: X_MS0, X_MS1, X_MS2,
and X_MS2H (a hybrid version of MS2)
2013-01-16 09:47 marques
- * [r9831] src/mgga_c_bc95.c: Still another POLARIZED missing in a
+ * [r9832] src/mgga_c_bc95.c: Still another POLARIZED missing in a
functional that uses the stoll decomposition.
2013-01-15 15:03 marques
- * [r9828] src/mgga_c_vsxc.c: And again the same error in vsxc
+ * [r9829] src/mgga_c_vsxc.c: And again the same error in vsxc
2013-01-15 13:56 marques
- * [r9827] src/mgga_c_pkzb.c: The same kind of bug was also present
+ * [r9828] src/mgga_c_pkzb.c: The same kind of bug was also present
in TPSS.
2013-01-15 12:47 marques
- * [r9825] src/xc_f.c: Added interface as noted by Fabien Tran.
+ * [r9826] src/xc_f.c: Added interface as noted by Fabien Tran.
2013-01-15 12:43 marques
- * [r9824] src/gga_xc_b97.c: Let's see if this corrects the bug with
+ * [r9825] src/gga_xc_b97.c: Let's see if this corrects the bug with
B97-like functionals
2012-12-20 16:06 micael
- * [r9790] src/libxc_master.F90: * Added missing Fortran interface
+ * [r9791] src/libxc_master.F90: * Added missing Fortran interface
for xc_f90_version.
2012-12-07 01:37 dstrubbe
- * [r9743] src/Makefile.am: Adding missing dependencies: full list
+ * [r9744] src/Makefile.am: Adding missing dependencies: full list
of files generated by get_funcs.pl.
2012-12-03 08:36 marques
- * [r9721] src/util.c: Missing include directive. Thanks David.
+ * [r9722] src/util.c: Missing include directive. Thanks David.
2012-11-30 16:52 dstrubbe
- * [r9699] .: Setting svn:ignore for new file xc_version.h.
+ * [r9700] .: Setting svn:ignore for new file xc_version.h.
2012-11-28 09:05 micael
- * [r9695] NEWS, PACKAGING, configure.ac: * Tagging version 2.0.0 of
+ * [r9696] NEWS, PACKAGING, configure.ac: * Tagging version 2.0.0 of
Libxc.
2012-11-26 14:06 micael
- * [r9694] m4/ac_prog_sed.m4: * The ac_prog_sed.m4 macro was not
+ * [r9695] m4/ac_prog_sed.m4: * The ac_prog_sed.m4 macro was not
included in libxc.
2012-11-26 13:27 micael
- * [r9692] ChangeLog: * Update libxc ChangeLog.
+ * [r9693] ChangeLog: * Update libxc ChangeLog.
2012-11-26 13:02 micael
- * [r9690] Makefile.am, configure.ac, src/Makefile.am,
+ * [r9691] Makefile.am, configure.ac, src/Makefile.am,
src/version.c, src/xc.h, src/xc_f.c, xc_version.h.in: * Added
function to return the version information.
* Version information is now also available in a header file.
@@ -1130,7 +1244,7 @@
2012-11-23 12:37 marques
- * [r9686] TODO, src/mgga_x_m05.c, src/mgga_x_m06l.c,
+ * [r9687] TODO, src/mgga_x_m05.c, src/mgga_x_m06l.c,
testsuite/regression/gga_c_ft97.data.bz2,
testsuite/regression/mgga_x_m06.data.bz2,
testsuite/regression/mgga_x_m06_2x.data.bz2,
@@ -1139,18 +1253,18 @@
2012-11-23 12:29 marques
- * [r9685] testsuite/regression/hyb_gga_xc_td_cam_b3lyp.data.bz2,
+ * [r9686] testsuite/regression/hyb_gga_xc_td_cam_b3lyp.data.bz2,
testsuite/regression/mgga_x_m06l.data.bz2: These two functionals
had changed name
2012-11-23 12:28 marques
- * [r9684] src/functionals.c: There were some bits missing for the
+ * [r9685] src/functionals.c: There were some bits missing for the
hyb_mgga family
2012-11-23 12:28 marques
- * [r9683] testsuite/regression/gga_c_ft97.data.bz2,
+ * [r9684] testsuite/regression/gga_c_ft97.data.bz2,
testsuite/regression/gga_c_op_b88.data.bz2,
testsuite/regression/gga_c_op_g96.data.bz2,
testsuite/regression/gga_c_op_pbe.data.bz2,
@@ -1250,15 +1364,15 @@
2012-11-23 12:18 marques
- * [r9682] src/hyb_mgga_xc_m05.c: Sorry, some names were wrong.
+ * [r9683] src/hyb_mgga_xc_m05.c: Sorry, some names were wrong.
2012-11-23 10:43 marques
- * [r9681] src/hyb_mgga_xc_m05.c: Seems that I forgot this file
+ * [r9682] src/hyb_mgga_xc_m05.c: Seems that I forgot this file
2012-11-23 10:37 marques
- * [r9680] src/Makefile.am, src/gga_x_ityh.c, src/gga_x_pw91.c,
+ * [r9681] src/Makefile.am, src/gga_x_ityh.c, src/gga_x_pw91.c,
src/gga_xc_1w.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c,
src/hyb_gga_xc_o3lyp.c, src/mgga_c_b95.c, src/mgga_c_bc95.c,
src/mgga_x_m05.c: Added a series of hybrid meta-ggas, namely
@@ -1270,7 +1384,7 @@
2012-11-23 08:18 marques
- * [r9679] src/gga.c, src/gga_x_kt.c, src/gga_x_ssb_sw.c,
+ * [r9680] src/gga.c, src/gga_x_kt.c, src/gga_x_ssb_sw.c,
src/gga_xc_1w.c, src/gga_xc_edf1.c, src/hyb_gga_xc_b1wc.c,
src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c,
src/hyb_gga_xc_cam_b3lyp.c, src/hyb_gga_xc_hse.c,
@@ -1281,44 +1395,44 @@
2012-11-22 15:23 marques
- * [r9678] src/work_mgga_x.c: Bug correction: v2rhotau and friends
+ * [r9679] src/work_mgga_x.c: Bug correction: v2rhotau and friends
should ahve 4 entries, not 3, and it is the last one that is the
down-down.
2012-11-22 14:55 marques
- * [r9677] src/Makefile.am, src/mgga_c_b95.c: Added B95 correlation
+ * [r9678] src/Makefile.am, src/mgga_c_b95.c: Added B95 correlation
2012-11-22 13:22 marques
- * [r9676] src/Makefile.am, src/gga_c_ft97.c, src/mgga_c_pkzb.c,
+ * [r9677] src/Makefile.am, src/gga_c_ft97.c, src/mgga_c_pkzb.c,
src/mgga_c_tpss.c, src/stoll.c, src/util.h: Rewrote the TPSS
correlation.
2012-11-21 14:21 marques
- * [r9666] src/Makefile.am, src/gga_c_pbe.c, src/mgga_c_pkzb.c,
+ * [r9667] src/Makefile.am, src/gga_c_pbe.c, src/mgga_c_pkzb.c,
src/stoll.c, src/util.h: Added the correlation part of PKZB
2012-11-21 08:41 marques
- * [r9664] src/mgga_c_vsxc.c: Added the correlation part of M05 and
+ * [r9665] src/mgga_c_vsxc.c: Added the correlation part of M05 and
M05-2X.
2012-11-20 21:42 dstrubbe
- * [r9661] testsuite/xc-consistency.c, testsuite/xc-regression.c:
+ * [r9662] testsuite/xc-consistency.c, testsuite/xc-regression.c:
Removing superfluous and redundant declarations, flagged by
ifort.
2012-11-20 13:44 marques
- * [r9651] src/gga_xc_b97.c, src/mgga_c_vsxc.c, src/util.h: Added
+ * [r9652] src/gga_xc_b97.c, src/mgga_c_vsxc.c, src/util.h: Added
the correlation part of M06, M06-L, M06-HF, and M06-2x
2012-11-19 14:31 marques
- * [r9650] src/Makefile.am, src/gga_c_am05.c, src/gga_c_lm.c,
+ * [r9651] src/Makefile.am, src/gga_c_am05.c, src/gga_c_lm.c,
src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c,
src/gga_c_sogga11.c, src/gga_c_tca.c, src/gga_xc_b97.c,
src/lda_c_1d_csc.c, src/lda_c_1d_loos.c, src/lda_c_2d_amgb.c,
@@ -1336,53 +1450,53 @@
2012-11-19 09:57 marques
- * [r9649] src/Makefile.am, src/gga_xc_b97.c, src/mgga_xc_vsxc.c,
+ * [r9650] src/Makefile.am, src/gga_xc_b97.c, src/mgga_xc_vsxc.c,
src/stoll.c, src/util.h, src/work_gga_becke.c: Rewrote becke 97
in order to remove the ugly work_gga_becke that was only used by
one family of functionals.
2012-11-16 14:10 marques
- * [r9645] src/gga_c_op.c: Silly mistake.
+ * [r9646] src/gga_c_op.c: Silly mistake.
2012-11-16 08:39 marques
- * [r9644] src/Makefile.am, src/mgga_x_m08.c: Added two M08
+ * [r9645] src/Makefile.am, src/mgga_x_m08.c: Added two M08
variants, _HX and _SO
2012-11-15 15:07 marques
- * [r9638] src/mgga_x_m05.c, src/mgga_x_m06l.c, src/util.h:
+ * [r9639] src/mgga_x_m05.c, src/mgga_x_m06l.c, src/util.h:
Reorganize the M05/06 echange functionals and added the exchange
part of m06, m06-hf, and m06-2x
2012-11-15 13:38 marques
- * [r9637] src/mgga_xc_vsxc.c: Updated constants in vsxc by
+ * [r9638] src/mgga_xc_vsxc.c: Updated constants in vsxc by
comparison with nwchem
2012-11-15 13:25 marques
- * [r9636] src/Makefile.am, src/mgga_x_m05.c: Added the exchange
+ * [r9637] src/Makefile.am, src/mgga_x_m05.c: Added the exchange
part of M05 and M05-2X.
2012-11-15 09:41 marques
- * [r9635] src/mgga_x_pkzb.c: Sorry the previous constant seemed to
+ * [r9636] src/mgga_x_pkzb.c: Sorry the previous constant seemed to
be wrong
2012-11-15 09:38 marques
- * [r9634] src/mgga_x_pkzb.c: Semms that g95 does not understand
+ * [r9635] src/mgga_x_pkzb.c: Semms that g95 does not understand
what a constant expression is.
2012-11-15 08:43 marques
- * [r9633] src/util.h: Missing declaration. Thanks David.
+ * [r9634] src/util.h: Missing declaration. Thanks David.
2012-11-15 08:41 marques
- * [r9632] src/Makefile.am, src/mgga_x_pkzb.c, src/test.c: Added the
+ * [r9633] src/Makefile.am, src/mgga_x_pkzb.c, src/test.c: Added the
exchange part of the PKZB meta-GGA. As a curious notice, I do
remember trying to implement this in 2000, and giving up after
200 or 300 lines of code because it was too complicated (and did
@@ -1391,78 +1505,78 @@
2012-11-14 20:16 dstrubbe
- * [r9627] src/lda_x.c: Unused variables.
+ * [r9628] src/lda_x.c: Unused variables.
2012-11-14 14:28 marques
- * [r9624] src/Makefile.am, src/gga_c_op.c, src/gga_x_g96.c,
+ * [r9625] src/Makefile.am, src/gga_c_op.c, src/gga_x_g96.c,
src/gga_x_ityh.c, src/util.h: Added a new family of functionals
(one parameter GGAs)
2012-11-13 07:54 marques
- * [r9607] src/gga_x_lb.c: We treat LB as an exchange functional,
+ * [r9608] src/gga_x_lb.c: We treat LB as an exchange functional,
even if technically this is not exactly the case.
2012-11-12 21:10 marques
- * [r9598] src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/xc.h:
+ * [r9599] src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/xc.h:
Small inconsistencies found by Tiago Cerqueira.
2012-11-12 20:23 marques
- * [r9597] src/gga_xc_b97.c, src/lda_c_vwn.c: Two bugs (one large
+ * [r9598] src/gga_xc_b97.c, src/lda_c_vwn.c: Two bugs (one large
one small) found by David. Can you please check that your icc
does not complain now? Thanks.
2012-11-12 14:59 marques
- * [r9596] TODO, src/Makefile.am, src/expint_e1.c, src/gga_c_ft97.c,
+ * [r9597] TODO, src/Makefile.am, src/expint_e1.c, src/gga_c_ft97.c,
src/util.h, src/xc_config.h: Added the Fitalov & Thiel
correlation (GGA).
2012-11-12 11:09 marques
- * [r9595] src/hyb_gga_xc_cam_b3lyp.c: Renamed TD_CAM_B3LYP to the
+ * [r9596] src/hyb_gga_xc_cam_b3lyp.c: Renamed TD_CAM_B3LYP to the
correct TUNED_CAM_B3LYP. Thanks Fabien (again).
2012-10-26 19:31 marques
- * [r9532] src/gga_x_bpccac.c: Very silly mistake. Thanks David.
+ * [r9533] src/gga_x_bpccac.c: Very silly mistake. Thanks David.
2012-10-26 14:26 marques
- * [r9531] src/gga_x_bpccac.c, src/gga_x_pw91.c: According to nwchem
+ * [r9532] src/gga_x_bpccac.c, src/gga_x_pw91.c: According to nwchem
that seems to have contacted directly Carlo Adamo, there is a
small misprint in the mpw91 constants in the original paper. I am
now using the corrected constants.
2012-10-22 15:54 marques
- * [r9516] src/mgga_x_br89.c: I forgot a couple of factors of 2 in
+ * [r9517] src/mgga_x_br89.c: I forgot a couple of factors of 2 in
tb09. Thanks to Marjus Meitern for pointing it out.
2012-09-26 14:25 marques
- * [r9471] src/gga_c_pbe.c, src/work_gga_c.c: Added functional
+ * [r9472] src/gga_c_pbe.c, src/work_gga_c.c: Added functional
XC_GGA_C_SPBE
2012-09-26 13:34 marques
- * [r9470] src/Makefile.am, src/gga_x_kt.c, src/gga_x_ssb_sw.c,
+ * [r9471] src/Makefile.am, src/gga_x_kt.c, src/gga_x_ssb_sw.c,
src/xc.h: Corrected bug in gga_xc_kt2
Added functionals XC_GGA_X_SSB_SW, XC_GGA_X_SSB, and
XC_GGA_X_SSB_D
2012-09-25 07:57 marques
- * [r9466] src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_o3lyp.c: As I
+ * [r9467] src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_o3lyp.c: As I
changed the default interpolation for the VWN_RPA one does not
need to set it explicitly in the hybrids
2012-09-25 07:56 marques
- * [r9465] testsuite/regression/gga_xc_b97_gga1.data.bz2,
+ * [r9466] testsuite/regression/gga_xc_b97_gga1.data.bz2,
testsuite/regression/gga_xc_hcth_407p.data.bz2,
testsuite/regression/gga_xc_hcth_a.data.bz2,
testsuite/regression/gga_xc_hcth_p14.data.bz2,
@@ -1478,19 +1592,19 @@
2012-09-25 07:52 marques
- * [r9464] src/gga_xc_b97.c, src/lda_c_vwn.c: Implemented all other
+ * [r9465] src/gga_xc_b97.c, src/lda_c_vwn.c: Implemented all other
versions of VWN (VWN1, VWN2, VWN3, VWN4), besides the 5 and the
RPA that were already there.
2012-09-24 12:01 marques
- * [r9462] src/gga_xc_b97.c, src/util.h, src/work_gga_becke.c:
+ * [r9463] src/gga_xc_b97.c, src/util.h, src/work_gga_becke.c:
Cleaned a bit the B97 functionals and added the functionals
HCTH_A, B97_GGA1, HCTH_P14, HCTH_P76, and HCTH_407P
2012-09-21 09:45 marques
- * [r9459] testsuite/regression/gga_c_revtca.data.bz2,
+ * [r9460] testsuite/regression/gga_c_revtca.data.bz2,
testsuite/regression/gga_c_tca.data.bz2,
testsuite/regression/gga_x_bpccac.data.bz2,
testsuite/regression/hyb_gga_xc_mb3lyp_rc04.data.bz2,
@@ -1508,7 +1622,7 @@
2012-09-21 09:42 marques
- * [r9458] src/mgga_c_tpss.c, src/mgga_x_2d_prhg07.c,
+ * [r9459] src/mgga_c_tpss.c, src/mgga_x_2d_prhg07.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/test.c: Changed the definition of tau. Now tau_new =
@@ -1516,32 +1630,32 @@
2012-09-21 09:03 marques
- * [r9457] src/Makefile.am, src/gga_x_bpccac.c, src/gga_x_ityh.c,
+ * [r9458] src/Makefile.am, src/gga_x_bpccac.c, src/gga_x_ityh.c,
src/gga_x_pw91.c, src/util.h: Added a new functional, bpccac
2012-09-17 09:18 marques
- * [r9434] src/Makefile.am, src/gga_c_tca.c: Added two new GGA
+ * [r9435] src/Makefile.am, src/gga_c_tca.c: Added two new GGA
correlation functionals, LTA and revLTA
2012-09-14 11:30 marques
- * [r9411] src/hyb_gga_xc_b3lyp.c: Added a b3lyp-like hybrid based
+ * [r9412] src/hyb_gga_xc_b3lyp.c: Added a b3lyp-like hybrid based
on rc04
2012-09-14 09:43 marques
- * [r9410] src/Makefile.am, src/lda_c_rc04.c: Added a new lda
+ * [r9411] src/Makefile.am, src/lda_c_rc04.c: Added a new lda
correlation functional, Ragot-Cortona
2012-09-08 15:37 marques
- * [r9376] src/gga_x_wc.c: This should fix the warning David was
+ * [r9377] src/gga_x_wc.c: This should fix the warning David was
getting.
2012-09-07 13:40 marques
- * [r9365] src/lda_k_tf.c, src/work_gga_x.c,
+ * [r9366] src/lda_k_tf.c, src/work_gga_x.c,
testsuite/regression/gga_k_absr1.data.bz2,
testsuite/regression/gga_k_absr2.data.bz2,
testsuite/regression/gga_k_apbe.data.bz2,
@@ -1578,7 +1692,7 @@
2012-09-07 13:28 marques
- * [r9364] src/gga_xc_th.c,
+ * [r9365] src/gga_xc_th.c,
testsuite/regression/gga_c_optc.data.bz2,
testsuite/regression/gga_k_golden.data.bz2,
testsuite/regression/gga_k_lc94.data.bz2,
@@ -1609,14 +1723,14 @@
2012-09-05 18:51 dstrubbe
- * [r9336] m4/fc_integer.m4: m4/fc_integer.m4 in libxc is an exact
+ * [r9337] m4/fc_integer.m4: m4/fc_integer.m4 in libxc is an exact
copy of the one in Octopus. Therefore, I am backporting my
changes in r9308 and r9309 to libxc, for improved robustness and
ability to cross-compile.
2012-09-04 23:00 dstrubbe
- * [r9319] src/functionals.c, src/work_gga_c.c: Libxc:
+ * [r9320] src/functionals.c, src/work_gga_c.c: Libxc:
* Fixing an apparent bug from r9215 -- one occurrence of 'order'
was not changed to 'r.order' and as a result was a variable being
used without initialization (which could cause the function to
@@ -1628,39 +1742,39 @@
2012-09-04 22:29 dstrubbe
- * [r9316] src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_tflw.c,
+ * [r9317] src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_tflw.c,
src/gga_x_pw86.c, src/gga_x_pw91.c: Fixing some peculiar
characters in place of dashes in libxc, which cause this warning
from ifort: invalid multibyte character sequence
2012-09-04 22:13 xavier
- * [r9314] src/special_functions.c, src/util.h: Moved the definition
+ * [r9315] src/special_functions.c, src/util.h: Moved the definition
of cheb_eval to util.h, so xlc is happy.
2012-08-01 13:53 marques
- * [r9221] src/lda_x.c: According to some people, one has to write
+ * [r9222] src/lda_x.c: According to some people, one has to write
the attenuation function
differently in order to limit the numerical errors...
2012-08-01 08:10 marques
- * [r9220] src/gga_x_ityh.c: Corrected what seemed to me as a bug...
+ * [r9221] src/gga_x_ityh.c: Corrected what seemed to me as a bug...
2012-08-01 07:51 marques
- * [r9219] src/Makefile.am, src/lda_c_1d_loos.c: Added a new LDA
+ * [r9220] src/Makefile.am, src/lda_c_1d_loos.c: Added a new LDA
functional for 1D systems
2012-07-27 07:57 micael
- * [r9216] src/mgga_c_tpss.c, src/mgga_x_tpss.c: * Fixed several
+ * [r9217] src/mgga_c_tpss.c, src/mgga_x_tpss.c: * Fixed several
bugs in the TPSS functional.
2012-07-27 07:54 marques
- * [r9215] src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c,
+ * [r9216] src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c,
src/gga_c_optc.c, src/gga_c_p86.c, src/gga_c_pbe.c,
src/gga_c_pw91.c, src/gga_c_sogga11.c, src/gga_c_wi.c,
src/gga_c_wl.c, src/gga_xc_th.c, src/util.h, src/work_gga_c.c:
@@ -1671,70 +1785,70 @@
2012-07-26 08:18 marques
- * [r9214] src/Makefile.am, src/gga_c_optc.c, src/gga_c_pw91.c,
+ * [r9215] src/Makefile.am, src/gga_c_optc.c, src/gga_c_pw91.c,
src/util.h: Added the opc_c GGA functional.
2012-07-19 11:53 marques
- * [r9205] src/hyb_gga_xc_b1wc.c: Another bug found by Fabien
+ * [r9206] src/hyb_gga_xc_b1wc.c: Another bug found by Fabien
2012-07-18 14:02 marques
- * [r9203] src/hyb_gga_xc_cam_b3lyp.c: Bugs found by Fabien.
+ * [r9204] src/hyb_gga_xc_cam_b3lyp.c: Bugs found by Fabien.
2012-07-18 10:55 marques
- * [r9202] src/hyb_gga_xc_b1wc.c: Added Becke Half-and-Half and a
+ * [r9203] src/hyb_gga_xc_b1wc.c: Added Becke Half-and-Half and a
variation of it. These functionals are in Gaussian.
2012-07-18 08:38 marques
- * [r9201] src/hyb_gga_xc_cam_b3lyp.c: With the debugging of Fabien
+ * [r9202] src/hyb_gga_xc_cam_b3lyp.c: With the debugging of Fabien
maybe CM-B3LYP will work now.
2012-07-14 21:29 marques
- * [r9199] src/functionals.c, src/xc.h: functional_get_number needs
+ * [r9200] src/functionals.c, src/xc.h: functional_get_number needs
only a const char * not a char *. Thanks to Jussi Lehtola for
this.
2012-06-14 13:11 mjv500
- * [r9123] src/functionals.c, src/xc.h, src/xc_f.c: back to function
+ * [r9124] src/functionals.c, src/xc.h, src/xc_f.c: back to function
for hyb_exx_coeff
2012-06-14 06:14 mjv500
- * [r9122] src/functionals.c, src/xc.h, src/xc_f.c: intermediate
+ * [r9123] src/functionals.c, src/xc.h, src/xc_f.c: intermediate
patch for libxc interface of hyb_exx_coef - still not fixed.
Miguel, please have a look
2012-06-06 12:33 marques
- * [r9107] TODO, configure.ac, testsuite/xc-consistency.c: Now
+ * [r9108] TODO, configure.ac, testsuite/xc-consistency.c: Now
feenableexcept is checked for, to make all your apple lovers
happy.
2012-06-04 10:22 marques
- * [r9105] src/Makefile.am, src/hyb_gga_xc_cam_b3lyp.c: Added
+ * [r9106] src/Makefile.am, src/hyb_gga_xc_cam_b3lyp.c: Added
CAM-B3LYP. Please handle with care, as I am not sure at all of
the actual definition of the functional.
2012-06-04 07:32 marques
- * [r9103] src/lda_c_2d_prm.c, src/lda_x.c,
+ * [r9104] src/lda_c_2d_prm.c, src/lda_x.c,
testsuite/xc-consistency.c: Small fixes
2012-06-01 21:30 marques
- * [r9094] src/Makefile.am, src/gga_x_b88.c, src/gga_x_ityh.c,
+ * [r9095] src/Makefile.am, src/gga_x_b88.c, src/gga_x_ityh.c,
src/lda_x.c, src/util.h, src/xc.h: Added a generic way to make
short-range exchange GGAs.
2012-06-01 14:25 marques
- * [r9091] src/functionals.c, src/gga.c, src/gga_x_sogga11.c,
+ * [r9092] src/functionals.c, src/gga.c, src/gga_x_sogga11.c,
src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c,
src/hyb_gga_xc_b97.c, src/hyb_gga_xc_hse.c,
src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/xc.h,
@@ -1749,7 +1863,7 @@
2012-06-01 13:49 marques
- * [r9090] TODO, src/functionals.c, src/gga.c, src/gga_c_am05.c,
+ * [r9091] TODO, 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_c_sogga11.c,
src/gga_c_wi.c, src/gga_c_wl.c, src/gga_k_dk.c, src/gga_k_ol1.c,
@@ -1793,12 +1907,12 @@
2012-05-31 14:35 marques
- * [r9089] src/gga_x_wpbeh.c: Added another rescaling function (not
+ * [r9090] src/gga_x_wpbeh.c: Added another rescaling function (not
used by now)
2012-05-31 13:08 marques
- * [r9088] testsuite/regression/gga_c_am05.data.bz2,
+ * [r9089] testsuite/regression/gga_c_am05.data.bz2,
testsuite/regression/gga_c_apbe.data.bz2,
testsuite/regression/gga_c_lm.data.bz2,
testsuite/regression/gga_c_lyp.data.bz2,
@@ -1900,144 +2014,144 @@
2012-05-31 12:48 marques
- * [r9087] src/hyb_gga_xc_hse.c: Added the hybrid forms of hjs
+ * [r9088] src/hyb_gga_xc_hse.c: Added the hybrid forms of hjs
2012-05-31 12:25 marques
- * [r9086] src/lda_x.c, src/util.h: Added the range-separated
+ * [r9087] src/lda_x.c, src/util.h: Added the range-separated
exchange LDA
2012-05-30 09:29 marques
- * [r9085] src/gga_x_wpbeh.c, src/libxc_master.F90: Added fortran
+ * [r9086] src/gga_x_wpbeh.c, src/libxc_master.F90: Added fortran
interface to HJS
2012-05-23 13:03 marques
- * [r9074] src/gga_x_wpbeh.c: Sorry had left a debug line
+ * [r9075] src/gga_x_wpbeh.c: Sorry had left a debug line
2012-05-23 12:45 marques
- * [r9073] src/gga_x_wpbeh.c: A few bugs corrected in HSE
+ * [r9074] src/gga_x_wpbeh.c: A few bugs corrected in HSE
2012-05-16 14:27 marques
- * [r9071] src/gga_x_hjs.c: Added other versions of this functional.
+ * [r9072] src/gga_x_hjs.c: Added other versions of this functional.
2012-05-16 14:14 marques
- * [r9070] src/Makefile.am, src/gga_x_hjs.c, src/util.h, src/xc.h:
+ * [r9071] src/Makefile.am, src/gga_x_hjs.c, src/util.h, src/xc.h:
Added another short-range form of the PBE
2012-05-11 15:10 marques
- * [r9069] src/Makefile.am, src/bessel.c, src/expint_e1.c,
+ * [r9070] src/Makefile.am, src/bessel.c, src/expint_e1.c,
src/lda_x_1d.c, src/mgga_x_2d_prhg07.c, src/special_functions.c,
src/test.c, src/util.h: Rewrote the bessel functions in order to
have proper double precision
2012-05-11 09:08 marques
- * [r9068] src/gga_x_wpbeh.c, src/lda_x_1d.c,
+ * [r9069] src/gga_x_wpbeh.c, src/lda_x_1d.c,
src/special_functions.c, src/util.h: Implemented a more precise
version of the exponential integral
2012-05-10 11:39 marques
- * [r9065] src/libxc_master.F90, src/xc_f.c: Added Fortran interface
+ * [r9066] src/libxc_master.F90, src/xc_f.c: Added Fortran interface
to hse set par routines
2012-05-10 11:33 marques
- * [r9064] src/hyb_gga_xc_hse.c, src/util.h, src/xc.h: Forgot to
+ * [r9065] src/hyb_gga_xc_hse.c, src/util.h, src/xc.h: Forgot to
rename a couple of routines
2012-05-10 11:31 marques
- * [r9063] src/Makefile.am, src/gga_x_pbe_sr.c, src/gga_x_wpbeh.c,
+ * [r9064] src/Makefile.am, src/gga_x_pbe_sr.c, src/gga_x_wpbeh.c,
src/hyb_gga_xc_hse.c: Renamed pbe_sr to wpbeh as it is commonly
called.
Now HSE if based on PBEh and not on PBE
2012-05-07 22:18 marques
- * [r9061] src/hyb_gga_xc_hse.c: Sorry, one c too much
+ * [r9062] src/hyb_gga_xc_hse.c: Sorry, one c too much
2012-05-07 21:58 marques
- * [r9060] src/hyb_gga_xc_hse.c, src/util.h, src/xc.h: HSE is an xc
+ * [r9061] src/hyb_gga_xc_hse.c, src/util.h, src/xc.h: HSE is an xc
functional, not an x functional
2012-05-07 09:50 marques
- * [r9059] src/hyb_gga_xc_hse.c: Bug found by F. Bruneval fixed
+ * [r9060] src/hyb_gga_xc_hse.c: Bug found by F. Bruneval fixed
2012-05-04 10:00 marques
- * [r9057] src/lda_x.c, src/mgga.c: A couple of bugs found by Micael
+ * [r9058] src/lda_x.c, src/mgga.c: A couple of bugs found by Micael
2012-05-04 09:43 marques
- * [r9056] src/mgga_c_tpss.c, src/mgga_x_2d_prhg07.c,
+ * [r9057] src/mgga_c_tpss.c, src/mgga_x_2d_prhg07.c,
src/mgga_x_br89.c, src/mgga_x_m06l.c: Small bug fixes
2012-05-03 14:36 marques
- * [r9055] src/hyb_gga_xc_hse.c: Clarified a comment
+ * [r9056] src/hyb_gga_xc_hse.c: Clarified a comment
2012-05-03 14:07 marques
- * [r9054] src/gga_x_pbe_sr.c: Now xc-consistency tells me that the
+ * [r9055] src/gga_x_pbe_sr.c: Now xc-consistency tells me that the
derivatives are OK. There was a small bug that I fixed.
2012-05-03 13:13 marques
- * [r9053] src/Makefile.am, src/gga_x_pbe_sr.c, src/hyb_gga_x_hse.c,
+ * [r9054] src/Makefile.am, src/gga_x_pbe_sr.c, src/hyb_gga_x_hse.c,
src/hyb_gga_xc_hse.c, src/util.h, src/xc.h: Copied the first
derivatives from espresso and rearranged the code. I still do not
trust the first derivatives, so beware!
2012-05-02 15:23 marques
- * [r9052] src/hyb_gga_x_hse.c: This should make some C compilers
+ * [r9053] src/hyb_gga_x_hse.c: This should make some C compilers
happy
2012-05-02 14:31 marques
- * [r9051] src/lda_x.c, src/libxc_master.F90, src/xc_f.c: I better
+ * [r9052] src/lda_x.c, src/libxc_master.F90, src/xc_f.c: I better
add some work I had some in the range seperated LDAs, or libxc
will not compile. WARNING, there is a change in the API in order
to add the range separation */
2012-05-02 14:29 marques
- * [r9050] src/Makefile.am, src/hyb_gga_x_hse.c, src/util.h,
+ * [r9051] src/Makefile.am, src/hyb_gga_x_hse.c, src/util.h,
src/xc.h: Added the exc for the local part of HSE. I shamelessly
adapted the code from espresso.
2012-04-26 12:36 micael
- * [r9041] README: * More information and some cosmetic changes to
+ * [r9042] README: * More information and some cosmetic changes to
the libxc README file.
2012-04-25 09:51 marques
- * [r9040] README: Some comments on how the files are organized in
+ * [r9041] README: Some comments on how the files are organized in
libxc
2012-04-17 14:48 micael
- * [r9025] src/work_lda.c: * Reverted r9022, as that change is only
+ * [r9026] src/work_lda.c: * Reverted r9022, as that change is only
valid for exchange functionals.
2012-04-17 09:56 micael
- * [r9024] testsuite/xc-get_data.c: * Updated xc-get_data utility to
+ * [r9025] testsuite/xc-get_data.c: * Updated xc-get_data utility to
work with MGGA's.
2012-04-17 08:46 micael
- * [r9023] src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c,
+ * [r9024] 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_c_sogga11.c, src/gga_c_wi.c, src/gga_c_wl.c,
src/gga_k_dk.c, src/gga_k_ol1.c, src/gga_k_ol2.c,
@@ -2058,18 +2172,18 @@
2012-04-17 08:45 micael
- * [r9022] src/work_lda.c: * Now vxc[is] is zero if rho[is] is below
+ * [r9023] src/work_lda.c: * Now vxc[is] is zero if rho[is] is below
threshold.
2012-04-17 08:43 micael
- * [r9021] src/util.c: * The value of the density is not checked
+ * [r9022] src/util.c: * The value of the density is not checked
anymore when calculating zeta, as this should be done outside
this routine.
2012-04-17 08:40 micael
- * [r9020] src/lda_c_1d_csc.c, src/lda_c_2d_amgb.c,
+ * [r9021] src/lda_c_1d_csc.c, src/lda_c_2d_amgb.c,
src/lda_c_2d_prm.c, src/lda_c_gombas.c, src/lda_c_hl.c,
src/lda_c_ml1.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_k_tf.c, src/lda_x.c,
@@ -2078,12 +2192,12 @@
2012-04-17 08:39 micael
- * [r9019] src/mgga_c_tpss.c: * Bug fix: TPSS correlation was
+ * [r9020] src/mgga_c_tpss.c: * Bug fix: TPSS correlation was
returning NAN's when the density was zero.
2012-03-28 13:22 marques
- * [r8942] src/work_gga_becke.c,
+ * [r8943] src/work_gga_becke.c,
testsuite/regression/gga_xc_b97.data.bz2,
testsuite/regression/gga_xc_b97_1.data.bz2,
testsuite/regression/gga_xc_b97_2.data.bz2,
@@ -2115,7 +2229,7 @@
2012-03-28 13:07 marques
- * [r8941] src/mgga_x_br89.c, src/work_gga_becke.c,
+ * [r8942] src/mgga_x_br89.c, src/work_gga_becke.c,
testsuite/regression/gga_x_am05.data.bz2,
testsuite/regression/gga_xc_b97.data.bz2,
testsuite/regression/gga_xc_b97_1.data.bz2,
@@ -2153,43 +2267,43 @@
2012-03-27 20:37 dstrubbe
- * [r8933] src/get_funcs.pl, testsuite/xc-reset-regression,
+ * [r8934] src/get_funcs.pl, testsuite/xc-reset-regression,
testsuite/xc-run_testsuite: Using the more portable /usr/bin/env
for first line of scripts. Most are doing this already.
2012-03-22 15:52 micael
- * [r8926] Makefile.am: * Removed DONE file from Makefile.
+ * [r8927] Makefile.am: * Removed DONE file from Makefile.
2012-03-22 15:31 micael
- * [r8925] PACKAGING, README: * Updated PACKAGING and README files
+ * [r8926] PACKAGING, README: * Updated PACKAGING and README files
2012-03-22 15:30 micael
- * [r8924] AUTHORS, DONE, NEWS: * Updated NEWS and AUTHORS files and
+ * [r8925] AUTHORS, DONE, NEWS: * Updated NEWS and AUTHORS files and
removed the very outdated DONE file.
2012-03-22 14:05 marques
- * [r8923] ChangeLog: New changelog
+ * [r8924] ChangeLog: New changelog
2012-03-09 09:32 micael
- * [r8910] src/mgga_x_br89.c: * Reverted unintended changed.
+ * [r8911] src/mgga_x_br89.c: * Reverted unintended changed.
2012-03-09 09:30 micael
- * [r8909] src/mgga_x_br89.c: * Updated the thresholds for the BJ06
+ * [r8910] src/mgga_x_br89.c: * Updated the thresholds for the BJ06
and RPP10 functionals.
2012-02-04 20:50 dstrubbe
- * [r8839] README: Two trivial changes.
+ * [r8840] README: Two trivial changes.
2012-02-03 18:04 micael
- * [r8838] src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c,
+ * [r8839] 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_c_sogga11.c, src/gga_c_wi.c, src/gga_c_wl.c,
src/gga_k_dk.c, src/gga_k_ol1.c, src/gga_k_ol2.c,
@@ -2223,17 +2337,17 @@
2012-01-24 18:15 dstrubbe
- * [r8799] src: Set svn:ignore for new file funcs_hyb_mgga.c in
+ * [r8800] src: Set svn:ignore for new file funcs_hyb_mgga.c in
libxc.
2012-01-24 10:35 marques
- * [r8795] src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/util.h,
+ * [r8796] src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/util.h,
src/work_mgga_x.c: Got rid of unelegant vrho0 in the meta-GGAs
2012-01-24 10:29 marques
- * [r8794] src/get_funcs.pl, src/mgga.c, src/mgga_x_2d_prhg07.c,
+ * [r8795] src/get_funcs.pl, src/mgga.c, src/mgga_x_2d_prhg07.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_lda.c, src/work_mgga_x.c, src/xc.h: Some
@@ -2241,7 +2355,7 @@
2012-01-23 14:34 marques
- * [r8790] src/gga_c_sogga11.c,
+ * [r8791] src/gga_c_sogga11.c,
testsuite/regression/gga_c_sogga11.data.bz2,
testsuite/regression/gga_c_sogga11_x.data.bz2: Added the
correlation part of the sogga11-x functional. I just realized
@@ -2250,7 +2364,7 @@
2012-01-23 14:19 marques
- * [r8789] src/get_funcs.pl, src/gga_x_sogga11.c,
+ * [r8790] src/get_funcs.pl, src/gga_x_sogga11.c,
testsuite/regression/gga_c_apbe.data.bz2,
testsuite/regression/gga_c_rge2.data.bz2,
testsuite/regression/gga_k_pearson.data.bz2,
@@ -2265,12 +2379,12 @@
2012-01-09 15:20 marques
- * [r8748] src/Makefile.am, src/gga_x_c09x.c: Added the new GGA
+ * [r8749] src/Makefile.am, src/gga_x_c09x.c: Added the new GGA
functional of Cooper
2011-12-07 02:33 dstrubbe
- * [r8666] src/util.h: ifort 12.0 refuses to compile the inline
+ * [r8667] src/util.h: ifort 12.0 refuses to compile the inline
functions:
/bin/sh ../libtool --tag=CC --mode=link mpicc -O3 -o xc-get_data
@@ -2312,71 +2426,71 @@
2011-12-06 15:31 marques
- * [r8662] src/lda_c_1d_csc.c,
+ * [r8663] src/lda_c_1d_csc.c,
testsuite/regression/lda_c_1d_csc.data.bz2: Added fxc to the CSC
functional
2011-11-30 09:43 fulvio
- * [r8642] INSTALL: Reverted accidental changes in INSTALL files
+ * [r8643] INSTALL: Reverted accidental changes in INSTALL files
2011-11-29 17:22 fulvio
- * [r8641] INSTALL: Included Lorenzo's implementation of jelli slab
+ * [r8642] INSTALL: Included Lorenzo's implementation of jelli slab
+ a small bugfix (thanks to Lorenzo)
2011-11-28 21:15 dstrubbe
- * [r8640] src/Makefile.am: Missing dependencies in libxc.
+ * [r8641] src/Makefile.am: Missing dependencies in libxc.
2011-11-19 06:08 xavier
- * [r8589] testsuite/xc-regression.c: Removed a C++ style comment.
+ * [r8590] testsuite/xc-regression.c: Removed a C++ style comment.
2011-10-10 13:17 marques
- * [r8374] src/special_functions.c: Small bug found by Martin
+ * [r8375] src/special_functions.c: Small bug found by Martin
Persson
2011-09-07 05:40 dstrubbe
- * [r8264] m4/fc_integer.m4: On MacOS, directories can be produced
+ * [r8265] m4/fc_integer.m4: On MacOS, directories can be produced
by when the try build fails, and we need to do rm -rf to remove
them.
2011-09-05 07:40 dstrubbe
- * [r8259] src/lda_c_gombas.c: Restored proper German title, and
+ * [r8260] src/lda_c_gombas.c: Restored proper German title, and
added Wien to publication location for Gombas's book.
2011-09-05 06:18 dstrubbe
- * [r8258] src/lda_c_gombas.c: Typo in reference.
+ * [r8259] src/lda_c_gombas.c: Typo in reference.
2011-09-05 04:47 dstrubbe
- * [r8257] src/gga_xc_th.c, src/mgga_c_tpss.c, src/util.h,
+ * [r8258] src/gga_xc_th.c, src/mgga_c_tpss.c, src/util.h,
src/work_gga_becke.c, src/work_gga_c.c, src/work_mgga_c.c,
src/work_mgga_x.c: More explicit casts and a missing macro call.
2011-09-04 23:32 dstrubbe
- * [r8256] src/lda_c_2d_prm.c, src/work_gga_x.c, src/work_lda.c:
+ * [r8257] src/lda_c_2d_prm.c, src/work_gga_x.c, src/work_lda.c:
Errors in pointer casting that g++ 4.5 will not accept.
2011-08-23 18:55 dstrubbe
- * [r8219] src/gga_k_pearson.c, src/lda_x_1d.c: Tobias Burnus' patch
+ * [r8220] src/gga_k_pearson.c, src/lda_x_1d.c: Tobias Burnus' patch
to libxc references.
2011-08-22 14:34 micael
- * [r8212] src/gga_c_pbe.c: * Bug fix: some GGA correlations were
+ * [r8213] src/gga_c_pbe.c: * Bug fix: some GGA correlations were
tagged as exchange functionals.
2011-07-29 09:46 marques
- * [r8123] TODO, src/Makefile.am, src/gga_xc_th.c, src/test.c,
+ * [r8124] TODO, src/Makefile.am, src/gga_xc_th.c, src/test.c,
testsuite/regression/gga_c_lm.data.bz2,
testsuite/regression/gga_c_sogga11.data.bz2,
testsuite/regression/gga_c_wi0.data.bz2,
@@ -2395,21 +2509,21 @@
2011-07-28 19:19 xavier
- * [r8119] src/xc.h: Fixed a comment.
+ * [r8120] src/xc.h: Fixed a comment.
2011-07-28 12:38 marques
- * [r8118] src/gga_c_lm.c: Added the spin-polarized version of the
+ * [r8119] src/gga_c_lm.c: Added the spin-polarized version of the
LM functional
2011-07-26 10:00 marques
- * [r8110] src/gga_c_wi.c: Added another version of the WI
+ * [r8111] src/gga_c_wi.c: Added another version of the WI
functional
2011-07-25 12:37 marques
- * [r8107] src/gga.c, src/gga_x_kt.c, src/gga_xc_1w.c,
+ * [r8108] src/gga.c, src/gga_x_kt.c, src/gga_xc_1w.c,
src/gga_xc_edf1.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/mgga_x_2d_prhg07.c, src/mgga_x_br89.c:
@@ -2418,35 +2532,35 @@
2011-07-23 16:49 marques
- * [r8105] src/work_gga_becke.c: Sorry, bad fix last time
+ * [r8106] src/work_gga_becke.c: Sorry, bad fix last time
2011-07-23 16:41 marques
- * [r8104] src/gga_c_sogga11.c, src/gga_x_sogga11.c,
+ * [r8105] src/gga_c_sogga11.c, src/gga_x_sogga11.c,
src/gga_xc_edf1.c, src/work_gga_becke.c: Bug fix: becke gga c
functionals were wrong when called with a list of values. Thanks
to Damien Caliste.
2011-07-21 12:25 marques
- * [r8103] src/Makefile.am, src/gga_c_sogga11.c,
+ * [r8104] src/Makefile.am, src/gga_c_sogga11.c,
testsuite/regression/gga_c_sogga11.data.bz2: Added the
correlation part of the SOGGA11 functional
2011-07-20 10:23 xavier
- * [r8099] testsuite/Makefile.am, testsuite/xc-run_testsuite: Now
+ * [r8100] testsuite/Makefile.am, testsuite/xc-run_testsuite: Now
the libxc testsuite works with VPATHs. (But I get FAILs in most
tests).
2011-07-20 10:03 xavier
- * [r8098] src/gga_x_sogga11.c: This should fix the libxc
+ * [r8099] src/gga_x_sogga11.c: This should fix the libxc
compilation issue.
2011-07-20 08:56 marques
- * [r8097] src/Makefile.am, src/gga_x_sogga11.c, src/util.h,
+ * [r8098] src/Makefile.am, src/gga_x_sogga11.c, src/util.h,
testsuite/regression/gga_x_sogga11.data.bz2: Added a new
functional, SOGGA11 (in press). I check this functional against
the reference implementation of Truhlar (that was very badly
@@ -2454,12 +2568,12 @@
2011-07-19 23:13 dstrubbe
- * [r8094] src, testsuite: Set svn:ignore for new generated files in
+ * [r8095] src, testsuite: Set svn:ignore for new generated files in
libxc.
2011-07-19 11:41 marques
- * [r8091] TODO, src/gga_x_rpbe.c, src/gga_xc_edf1.c, src/util.h,
+ * [r8092] TODO, src/gga_x_rpbe.c, src/gga_xc_edf1.c, src/util.h,
src/xc.h, testsuite/regression/gga_x_optpbe_vdw.data.bz2,
testsuite/regression/gga_x_rpbe.data.bz2,
testsuite/regression/gga_x_sogga.data.bz2,
@@ -2472,24 +2586,24 @@
2011-07-17 18:48 marques
- * [r8083] src/gga_x_optx.c, src/gga_xc_edf1.c, src/util.h,
+ * [r8084] src/gga_x_optx.c, src/gga_xc_edf1.c, src/util.h,
src/xc.h: Added two new functionals, MOHLYP and MOHLYP2
2011-07-16 18:51 xavier
- * [r8078] testsuite/Makefile.am: This fixes libxc compilation with
+ * [r8079] testsuite/Makefile.am: This fixes libxc compilation with
VPATH.
2011-07-15 12:39 marques
- * [r8077] testsuite/regression/lca_lch.data.bz2,
+ * [r8078] testsuite/regression/lca_lch.data.bz2,
testsuite/regression/lca_omc.data.bz2, testsuite/xc-regression.c,
testsuite/xc-reset-regression, testsuite/xc-run_testsuite: Now
make check actually does something interesting and meaninful
2011-07-15 12:18 marques
- * [r8076] ChangeLog, src/Makefile.am, src/get_funcs.pl, src/lca.c,
+ * [r8077] ChangeLog, src/Makefile.am, src/get_funcs.pl, src/lca.c,
src/lca_lch.c, src/lca_omc.c, src/lda_c_2d_prm.c, src/util.h,
src/xc.h, src/xc_f.c, testsuite/Makefile.am,
testsuite/regression, testsuite/regression/gga_c_am05.data.bz2,
@@ -2671,7 +2785,7 @@
2011-07-15 08:48 marques
- * [r8075] testsuite/df_repo, testsuite/df_repo/gga_c_lyp.data,
+ * [r8076] testsuite/df_repo, testsuite/df_repo/gga_c_lyp.data,
testsuite/df_repo/gga_c_p86.data,
testsuite/df_repo/gga_c_pbe.data,
testsuite/df_repo/gga_c_pw91.data,
@@ -2707,7 +2821,7 @@
2011-07-15 08:46 marques
- * [r8074] src/gga_k_dk.c, src/gga_k_ol1.c, src/gga_k_ol2.c,
+ * [r8075] src/gga_k_dk.c, src/gga_k_ol1.c, src/gga_k_ol2.c,
src/gga_k_pearson.c, src/gga_k_tflw.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_airy.c, src/gga_x_am05.c, src/gga_x_b86.c,
@@ -2721,27 +2835,27 @@
2011-07-13 14:04 marques
- * [r8072] src/gga_x_b88.c: Big bug in B88 solved
+ * [r8073] src/gga_x_b88.c: Big bug in B88 solved
2011-07-13 13:35 marques
- * [r8071] src/hyb_gga_xc_b1wc.c: Deleted wrong calls to
+ * [r8072] src/hyb_gga_xc_b1wc.c: Deleted wrong calls to
vwn_set_param
2011-07-13 13:25 marques
- * [r8070] src/Makefile.am, src/gga_perdew.c, src/util.h: Removed
+ * [r8071] src/Makefile.am, src/gga_perdew.c, src/util.h: Removed
the framework of perdew functionals. This is now handled by more
generic routines
2011-07-13 13:23 marques
- * [r8069] src/gga_c_pw91.c, src/test.c: Converted PW91 to the new
+ * [r8070] src/gga_c_pw91.c, src/test.c: Converted PW91 to the new
framework and implemented fxc
2011-07-04 13:34 marques
- * [r8056] src/gga_c_lyp.c, src/gga_c_pbe.c, src/gga_k_ol2.c,
+ * [r8057] src/gga_c_lyp.c, src/gga_c_pbe.c, src/gga_k_ol2.c,
src/gga_x_2d_b88.c, src/gga_x_airy.c, src/lda_x_1d.c,
src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/test.c,
src/util.h, src/work_gga_x.c: Moved the gga_c_pbe to the new
@@ -2750,395 +2864,395 @@
2011-06-29 14:06 marques
- * [r8053] src/gga_c_p86.c: A couple of bugs corrected. Now it gives
+ * [r8054] src/gga_c_p86.c: A couple of bugs corrected. Now it gives
the same as the reference.
2011-06-29 09:04 marques
- * [r8052] src/gga_c_p86.c: Converted P86 to new framework and
+ * [r8053] src/gga_c_p86.c: Converted P86 to new framework and
implemented second derivatives. It is funny to see the
discontinuity of PZ propagated to poles in fxc ;((
2011-06-24 13:42 marques
- * [r8050] src/gga_c_am05.c, testsuite/xc-consistency.c,
+ * [r8051] src/gga_c_am05.c, testsuite/xc-consistency.c,
testsuite/xc-get_data.c: Fixed bug in AM05. It took me 4 hours to
find this stupif thing!
2011-06-24 10:20 marques
- * [r8049] src/lda_c_pw.c: This should solve the segfault in PW
+ * [r8050] src/lda_c_pw.c: This should solve the segfault in PW
2011-06-22 13:19 marques
- * [r8048] src/functionals.c, src/get_funcs.pl, src/test.c,
+ * [r8049] src/functionals.c, src/get_funcs.pl, src/test.c,
src/util.c, src/util.h, src/xc.h: Added two new helper functions,
functional_get_number and functional_get_name that return the
number or the name of the functional given the other.
2011-06-22 10:31 marques
- * [r8047] src/work_gga_x.c, src/work_mgga_x.c: Fixed NaN for zero
+ * [r8048] src/work_gga_x.c, src/work_mgga_x.c: Fixed NaN for zero
gradients. Thanks to Xavier Gonze.
2011-06-22 09:03 marques
- * [r8046] src/gga_x_airy.c, src/lda_c_pw.c, src/test.c: Added new
+ * [r8047] src/gga_x_airy.c, src/lda_c_pw.c, src/test.c: Added new
functional, the PW parametrization of the RPA energy
2011-06-22 08:31 marques
- * [r8045] src/gga_x_airy.c: New exchange functional, the Local Airy
+ * [r8046] src/gga_x_airy.c: New exchange functional, the Local Airy
Gas
2011-06-22 08:20 marques
- * [r8044] src/Makefile.am, src/gga_x_airy.c: Added new exchange
+ * [r8045] src/Makefile.am, src/gga_x_airy.c: Added new exchange
functional based on the Airy gas
2011-06-21 13:45 marques
- * [r8041] TODO, src/gga_x_pbe.c: Changed the precision in one
+ * [r8042] TODO, src/gga_x_pbe.c: Changed the precision in one
constant in the PBE functional. Thank you to Gian-Marco for
finding this one
2011-06-10 09:16 marques
- * [r8009] src/gga_x_2d_pbe.c, src/work_gga_c.c: Bug corrected
+ * [r8010] src/gga_x_2d_pbe.c, src/work_gga_c.c: Bug corrected
(thanks David). The results seemed to be correct any way, but my
mere chance.
2011-06-09 11:35 marques
- * [r7996] src/gga_x_wc.c, src/lda_c_pz.c: Sorry, forgot to submit
+ * [r7997] src/gga_x_wc.c, src/lda_c_pz.c: Sorry, forgot to submit
this file
2011-06-09 10:13 marques
- * [r7995] src/Makefile.am, src/gga_x_htbs.c, src/gga_x_pbe.c,
+ * [r7996] src/Makefile.am, src/gga_x_htbs.c, src/gga_x_pbe.c,
src/gga_x_rpbe.c, src/util.h: Added new GGA x functional HTBS
2011-06-08 15:09 marques
- * [r7994] src/gga_k_dk.c: I believe that there was a ff factor
+ * [r7995] src/gga_k_dk.c: I believe that there was a ff factor
missing. Can you check it Micael?
2011-06-07 12:47 xavier
- * [r7985] src/lda_c_pw.c: Another fix for libxc and xlc. Now it
+ * [r7986] src/lda_c_pw.c: Another fix for libxc and xlc. Now it
should compile.
2011-06-07 12:30 xavier
- * [r7984] src/lda_c_hl.c: It seems that xlc doesn't like to call an
+ * [r7985] src/lda_c_hl.c: It seems that xlc doesn't like to call an
static function from an
inline one.
2011-06-01 13:46 marques
- * [r7963] src/gga_xc_1w.c, src/gga_xc_edf1.c,
+ * [r7964] src/gga_xc_1w.c, src/gga_xc_edf1.c,
src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c,
src/hyb_gga_xc_o3lyp.c, src/test.c: Several functionals that
denpended on LYP have now also fxc
2011-06-01 13:42 marques
- * [r7962] src/gga_c_lyp.c, src/work_gga_c.c: LYP now has fxc.
+ * [r7963] src/gga_c_lyp.c, src/work_gga_c.c: LYP now has fxc.
2011-05-30 14:04 marques
- * [r7952] src/gga_c_am05.c, src/gga_c_lm.c, src/lda_c_hl.c,
+ * [r7953] src/gga_c_am05.c, src/gga_c_lm.c, src/lda_c_hl.c,
src/test.c, src/util.h: Langreth and Mehl converted to new
framework
2011-05-30 13:06 marques
- * [r7951] src/test.c, src/work_gga_c.c: Several bugs corrected and
+ * [r7952] src/test.c, src/work_gga_c.c: Several bugs corrected and
code simplified. Now it really seems to work (fingers crossed)
2011-05-27 15:28 marques
- * [r7948] src/test.c, src/work_gga_c.c: Sopke too soon ;) v2sigma2
+ * [r7949] src/test.c, src/work_gga_c.c: Sopke too soon ;) v2sigma2
is fine, but v2rhosigma still has a bug for some spins...
2011-05-27 13:56 marques
- * [r7947] src/gga_c_am05.c, src/gga_c_wl.c: Sorry, left some debug
+ * [r7948] src/gga_c_am05.c, src/gga_c_wl.c: Sorry, left some debug
stuff around
2011-05-27 13:55 marques
- * [r7946] src/gga_c_am05.c, src/gga_c_wl.c, src/lda_c_pw.c,
+ * [r7947] src/gga_c_am05.c, src/gga_c_wl.c, src/lda_c_pw.c,
src/test.c, src/util.h, src/work_gga_c.c, src/xc_f.c: Second
derivatives are now working for AM05 and WL. I will still spend
some time trying to simplify the code.
2011-05-18 08:10 micael
- * [r7906] src/gga_k_dk.c: * Bug fix: corrected the parameters of
+ * [r7907] src/gga_k_dk.c: * Bug fix: corrected the parameters of
two KED functionals.
2011-05-13 02:30 xavier
- * [r7896] configure.ac: Updated the versions for trunk, octopus
+ * [r7897] configure.ac: Updated the versions for trunk, octopus
nocturnus, and, libxc diurnus.
2011-05-12 15:57 xavier
- * [r7881] src/gga_x_lb.c, src/libxc_master.F90, src/xc.h: Libxc now
+ * [r7882] src/gga_x_lb.c, src/libxc_master.F90, src/xc.h: Libxc now
defines XC_GGA_XC_LB to point to XC_GGA_X_LB. This keeps
compatibility.
2011-05-11 12:46 marques
- * [r7863] src/gga_x_b88.c: Added the Thakkar approximation to the
+ * [r7864] src/gga_x_b88.c: Added the Thakkar approximation to the
kinetic energy density. I believe that this concludes the GGAs
for tau (at least I do not have any further on my list)
2011-05-11 10:19 marques
- * [r7862] src/gga_x_b86.c, src/gga_x_pbe.c: The 4 versions of the
+ * [r7863] src/gga_x_b86.c, src/gga_x_pbe.c: The 4 versions of the
PBE for kinetics by Tran and Wesolowski
2011-05-11 10:01 marques
- * [r7861] src/gga_x_pbe.c: Small bug corrected
+ * [r7862] src/gga_x_pbe.c: Small bug corrected
2011-05-11 09:57 marques
- * [r7860] src/gga_c_pbe.c: The correlation version of the previous
+ * [r7861] src/gga_c_pbe.c: The correlation version of the previous
functional
2011-05-11 09:17 marques
- * [r7859] src/gga_x_pbe.c: Added the APBE functional (both X and K,
+ * [r7860] src/gga_x_pbe.c: Added the APBE functional (both X and K,
I will implement C now)
2011-05-01 01:17 xavier
- * [r7827] src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_pw91.c:
+ * [r7828] src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_pw91.c:
Missing deallocations in libxc.
2011-05-01 00:07 xavier
- * [r7826] src/gga_c_pbe.c: The destructor of the gga_c_pbe
+ * [r7827] src/gga_c_pbe.c: The destructor of the gga_c_pbe
functional was missing.
2011-04-21 13:26 marques
- * [r7739] src/gga_c_lyp.c: An unused variable was left behind.
+ * [r7740] src/gga_c_lyp.c: An unused variable was left behind.
Thanks David.
2011-04-20 20:04 marques
- * [r7733] src/Makefile.am: Sorry for the mess. Let's see if it
+ * [r7734] src/Makefile.am: Sorry for the mess. Let's see if it
compiles now.
2011-04-20 14:04 marques
- * [r7731] src/gga_x_b88.c: Sorry forgot two "M"
+ * [r7732] src/gga_x_b88.c: Sorry forgot two "M"
2011-04-20 14:02 marques
- * [r7730] src/Makefile.am, src/gga_x_b88.c, src/mgga_c_tpss.c,
+ * [r7731] src/Makefile.am, src/gga_x_b88.c, src/mgga_c_tpss.c,
src/test.c, src/work_gga_c.c: New functional, a modified Becke 88
for proton transfer reactions.
2011-04-18 14:18 micael
- * [r7720] src/gga_x_b88.c: * Two functionals had the same
+ * [r7721] src/gga_x_b88.c: * Two functionals had the same
identifier.
2011-04-16 19:12 micael
- * [r7711] src/gga_c_am05.c: * Fixed AM05 correlation for very small
+ * [r7712] src/gga_c_am05.c: * Fixed AM05 correlation for very small
densities.
2011-04-15 10:06 marques
- * [r7707] src/gga_c_lyp.c, src/work_gga_c.c: Also v2rho2 is well
+ * [r7708] src/gga_c_lyp.c, src/work_gga_c.c: Also v2rho2 is well
calculated in spin polarized mode. Now it is only missing
v2sigma2 and v2rhosigma
2011-04-01 09:42 marques
- * [r7659] src/gga_k_tflw.c: Now the VW term is defined withour the
+ * [r7660] src/gga_k_tflw.c: Now the VW term is defined withour the
TF part as requested by Micael
2011-04-01 08:59 marques
- * [r7658] src/gga_x_pw91.c: Sorry I had left some bugs around
+ * [r7659] src/gga_x_pw91.c: Sorry I had left some bugs around
2011-04-01 08:57 marques
- * [r7657] src/gga_x_pw91.c: Added the kinetic counterpart of PW91
+ * [r7658] src/gga_x_pw91.c: Added the kinetic counterpart of PW91
2011-03-31 15:22 marques
- * [r7653] src/gga_k_dk.c: Another bunch of functionals for the
+ * [r7654] src/gga_k_dk.c: Another bunch of functionals for the
kinetic energy. These ones are all absed on a Pade approximant.
2011-03-30 13:02 marques
- * [r7647] src/Makefile.am, src/gga_k_dk.c: Added the dePristo and
+ * [r7648] src/Makefile.am, src/gga_k_dk.c: Added the dePristo and
Kress GGA for the kinetic energy density
2011-03-30 12:17 marques
- * [r7646] src/gga_k_ol2.c: Bug fix in K_OL2. The formula was not
+ * [r7647] src/gga_k_ol2.c: Bug fix in K_OL2. The formula was not
correct.
Added the functional X_OL2, but I have very strong reasons to
believe that the formula in the paper is wrong.
2011-03-28 16:15 micael
- * [r7635] src/gga_k_tflw.c: * The lambda parameter in the TflW
+ * [r7636] src/gga_k_tflw.c: * The lambda parameter in the TflW
functionals was not set correctly.
2011-03-28 15:30 micael
- * [r7633] src/gga_x_pw86.c: * Another KED functional that was
+ * [r7634] src/gga_x_pw86.c: * Another KED functional that was
labeled as exchange.
2011-03-28 15:06 micael
- * [r7629] src/gga_x_b88.c: * A couple of KED functionals were
+ * [r7630] src/gga_x_b88.c: * A couple of KED functionals were
labeled as exchange functionals.
2011-03-28 15:02 marques
- * [r7628] src/Makefile.am, src/gga_x_lb.c, src/gga_xc_lb.c: Rename
+ * [r7629] src/Makefile.am, src/gga_x_lb.c, src/gga_xc_lb.c: Rename
the LB functional as "exchange", otherwise octopus can not sum
the PW92 correlation to it.
Added a modified LB potential by the Amsterdam group
2011-03-27 05:10 dstrubbe
- * [r7626] src/gga_x_pw86.c, src/lda_k_tf.c, src/work_gga_x.c: Fixed
+ * [r7627] src/gga_x_pw86.c, src/lda_k_tf.c, src/work_gga_x.c: Fixed
typos and funny characters in libxc.
2011-03-25 13:23 marques
- * [r7615] src/gga_x_pw86.c: An assert was wrong
+ * [r7616] src/gga_x_pw86.c: An assert was wrong
2011-03-25 13:23 marques
- * [r7614] src/gga_c_wl.c, src/gga_x_pw86.c: Added a kinetic version
+ * [r7615] src/gga_c_wl.c, src/gga_x_pw86.c: Added a kinetic version
of the PW86 exchange functional
2011-03-25 13:05 marques
- * [r7613] src/gga_x_b88.c: Sorry, a factor was wrong
+ * [r7614] src/gga_x_b88.c: Sorry, a factor was wrong
2011-03-25 13:04 marques
- * [r7612] src/gga_x_b88.c: Another version of becke 88 for the
+ * [r7613] src/gga_x_b88.c: Another version of becke 88 for the
kinetic energy density
2011-03-25 11:30 marques
- * [r7611] src/work_gga_x.c: Bug fix: in the case of the kinetic
+ * [r7612] src/work_gga_x.c: Bug fix: in the case of the kinetic
energy density, I was using the wrong power in the definition of
x. It should always be 4/3 and not 5/3
2011-03-24 14:14 marques
- * [r7604] src/lda_k_tf.c: Added a new LDA functional for the
+ * [r7605] src/lda_k_tf.c: Added a new LDA functional for the
kinetic energy
2011-03-24 13:24 marques
- * [r7603] src/util.h, src/work_gga_x.c: Again problems with the
+ * [r7604] src/util.h, src/work_gga_x.c: Again problems with the
pre-factors. Hopefully this way of doing things is a bit more
robust.
2011-03-24 11:01 marques
- * [r7602] src/Makefile.am, src/gga_k_ol1.c, src/gga_k_ol2.c,
+ * [r7603] src/Makefile.am, src/gga_k_ol1.c, src/gga_k_ol2.c,
src/gga_k_pearson.c, src/gga_x_b88.c, src/util.h: Two more
kinetic functionals OL1 and OL2
Fixed one reference (thanks Tobias)
2011-03-24 08:46 marques
- * [r7601] src/gga_k_tflw.c, src/gga_x_b88.c: Yes, you were right
+ * [r7602] src/gga_k_tflw.c, src/gga_x_b88.c: Yes, you were right
Tobias. Thanks.
2011-03-23 14:33 marques
- * [r7598] src/Makefile.am, src/gga_k_llp.c, src/gga_k_pearson.c,
+ * [r7599] src/Makefile.am, src/gga_k_llp.c, src/gga_k_pearson.c,
src/gga_k_tflw.c, src/gga_x_b88.c, src/work_gga_x.c: Now the LLP
kinetic functional shares the same routine as B88
2011-03-23 14:11 marques
- * [r7597] src/Makefile.am, src/gga_k_ge2.c, src/gga_k_llp.c,
+ * [r7598] src/Makefile.am, src/gga_k_ge2.c, src/gga_k_llp.c,
src/gga_k_pearson.c, src/gga_k_tflw.c, src/lda_k_tf.c,
src/util.h, src/xc.h: Added a bunch of functionals of the form
gamma T_TF + lambda T_vW
2011-03-22 16:09 marques
- * [r7590] src/gga_k_ge2.c, src/util.h: Sorry, forgot an } and had
+ * [r7591] src/gga_k_ge2.c, src/util.h: Sorry, forgot an } and had
an error in a comment
2011-03-22 16:00 marques
- * [r7589] src/gga_k_ge2.c, src/util.h: Corrected the value of
+ * [r7590] src/gga_k_ge2.c, src/util.h: Corrected the value of
K_FACTOR_C to the correct spin-polarized and including the factor
of 2 from our definition of tau.
Added the von Weiszaecker functional
2011-03-21 15:45 marques
- * [r7588] src/Makefile.am, src/gga_k_llp.c: New kinetic energy GGA
+ * [r7589] src/Makefile.am, src/gga_k_llp.c: New kinetic energy GGA
(actually the first of all), the Lee, Lee and Parr functional
2011-03-18 15:15 micael
- * [r7573] src/lda_k_tf.c: * Now I think the constant in the
+ * [r7574] src/lda_k_tf.c: * Now I think the constant in the
Thomas-Fermi functional is finally correct.
2011-03-18 10:24 micael
- * [r7572] src/lda_k_tf.c, src/libxc_master.F90: * A constant was
+ * [r7573] src/lda_k_tf.c, src/libxc_master.F90: * A constant was
wrong in the Thomas-Fermi kinetic energy functional.
* Definition of XC_KINETIC was missing from libxc_master.F90.
2011-03-03 13:23 marques
- * [r7533] src/Makefile.am, src/gga_x_herman.c: Added a very simple
+ * [r7534] src/Makefile.am, src/gga_x_herman.c: Added a very simple
exchange functional, the Herman X\alpha\beta functional. This is
perhaps the first GGA for the exhange
2011-03-02 12:42 marques
- * [r7521] src/gga_c_lyp.c, src/test.c: I rewrote lyp to the new
+ * [r7522] src/gga_c_lyp.c, src/test.c: I rewrote lyp to the new
framework. Now the file is half the size as before, and it will
be easy to get the second derivatives.
2011-03-02 12:42 marques
- * [r7520] src/gga_x_b86.c: There was a problem in the b86
+ * [r7521] src/gga_x_b86.c: There was a problem in the b86
functional. First, what I called b86_r was in fact b86. Then my
b86 had a wrong coefficient. So I deleted b86_r and rewrote in a
clearer way b86.
2011-03-02 12:41 marques
- * [r7519] src/util.c: Some programs pass negative densities to
+ * [r7520] src/util.c: Some programs pass negative densities to
libxc. This commit should fix many of the functionals in this
case.
2011-02-28 11:11 marques
- * [r7507] src/Makefile.am, src/gga_c_wi.c: Added a new GGA
+ * [r7508] src/Makefile.am, src/gga_c_wi.c: Added a new GGA
correlation functional: Wilson and Ivanov. Note that this
functional only has a spin-unpolarized version
2011-02-24 15:26 marques
- * [r7493] src/Makefile.am, src/lda_c_gombas.c, src/lda_c_ml1.c,
+ * [r7494] src/Makefile.am, src/lda_c_gombas.c, src/lda_c_ml1.c,
src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_x.c: *) Added the Gombas
interpolation of the correlation energy
*) Corrected a numerical coefficient in the RPA functional
@@ -3146,12 +3260,12 @@
2011-02-23 10:29 marques
- * [r7490] src/work_gga_c.c: Sorry, just realized that I used //
+ * [r7491] src/work_gga_c.c: Sorry, just realized that I used //
comments...
2011-02-23 10:28 marques
- * [r7489] src/Makefile.am, src/gga_c_wl.c, src/work_gga_c.c: Added
+ * [r7490] src/Makefile.am, src/gga_c_wl.c, src/work_gga_c.c: Added
a new GGA functional (WL) and more importantly, added a new
framework for GGA correlations. Most GGA correlations will be
adapted to this new framework in the future. Note: the second
@@ -3159,12 +3273,12 @@
2011-02-18 11:33 xavier
- * [r7479] Makefile.am: An attempt to fix the libxc problem in
+ * [r7480] Makefile.am: An attempt to fix the libxc problem in
nowii.
2011-02-17 13:10 marques
- * [r7471] configure.ac, src/gga_c_am05.c, src/gga_c_lm.c,
+ * [r7472] configure.ac, src/gga_c_am05.c, src/gga_c_lm.c,
src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pw91.c,
src/gga_perdew.c, src/gga_x_2d_b88.c, src/gga_x_am05.c,
src/gga_x_b88.c, src/gga_x_ft97.c, src/gga_x_g96.c,
@@ -3219,75 +3333,75 @@
2011-02-14 13:12 marques
- * [r7456] src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c,
+ * [r7457] 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: Flag XC_FLAGS_3D was missing from the
hybrid functionals
2011-02-02 13:14 marques
- * [r7394] src/mgga_x_br89.c: Some debug lines were forgotten...
+ * [r7395] src/mgga_x_br89.c: Some debug lines were forgotten...
2011-02-02 00:37 dstrubbe
- * [r7388] src/gga.c, src/lda.c, src/mgga.c: Corrected typos.
+ * [r7389] src/gga.c, src/lda.c, src/mgga.c: Corrected typos.
2011-01-25 12:59 marques
- * [r7329] src/util.c, src/util.h: There was still one inline left.
+ * [r7330] src/util.c, src/util.h: There was still one inline left.
This seems to be the source of the confusion of the xlc
compiler...
2011-01-25 12:49 marques
- * [r7328] src/util.c, src/util.h: Tried to remove inline to see if
+ * [r7329] src/util.c, src/util.h: Tried to remove inline to see if
nowii compiles libxc
2011-01-25 12:45 marques
- * [r7327] src/Makefile.am, src/mgga.c, src/mgga_x_br89.c,
+ * [r7328] src/Makefile.am, src/mgga.c, src/mgga_x_br89.c,
src/test.c, src/work_mgga_x.c: *) changed the order of files in
makefile.am to see if it helps with nowii
*) Added fxc for the BR functional
2011-01-19 23:21 xavier
- * [r7287] configure.ac: Changed the macro used to initialize libxc
+ * [r7288] configure.ac: Changed the macro used to initialize libxc
so it works with old
libtool versions.
2011-01-18 20:46 dstrubbe
- * [r7285] src/gga_k_tflw.c, src/util.h: Fixed PGI compilation error
+ * [r7286] src/gga_k_tflw.c, src/util.h: Fixed PGI compilation error
via missing prototype.
PGC-S-0043-Redefinition of symbol, xc_gga_k_tflw_set_params_
(gga_k_tflw.c: 55)
2011-01-18 19:39 dstrubbe
- * [r7284] src/Makefile.am, src/gga_k_tflw.c: * Added hyphen,
+ * [r7285] src/Makefile.am, src/gga_k_tflw.c: * Added hyphen,
changed m-dash to hyphen (for page numbers) which could render
strangely.
* The new file was missing .c in the Makefile.
2011-01-18 15:34 marques
- * [r7283] src/Makefile.am, src/gga_k_pearson.c: Another kinetic
+ * [r7284] src/Makefile.am, src/gga_k_pearson.c: Another kinetic
energy functional
2011-01-18 15:13 marques
- * [r7282] src/Makefile.am, src/gga_k_tflw.c: Added a new kinetic
+ * [r7283] src/Makefile.am, src/gga_k_tflw.c: Added a new kinetic
energy functional
2011-01-16 05:52 xavier
- * [r7277] src/lda_xc_teter93.c, src/work_lda.c: Some optimization
+ * [r7278] src/lda_xc_teter93.c, src/work_lda.c: Some optimization
for lda_xc_teter93.
2011-01-16 04:18 xavier
- * [r7276] src/lda_xc_teter93.c, src/util.c, src/util.h: Some
+ * [r7277] src/lda_xc_teter93.c, src/util.c, src/util.h: Some
optimizations for libxc:
* Defined a faster function calculate to f(z). It calculates all
@@ -3300,17 +3414,17 @@
2011-01-02 04:53 xavier
- * [r7217] configure.ac: By default libxc is now compiled
+ * [r7218] configure.ac: By default libxc is now compiled
statically. This will probably save a
lot of problems for users (and for us).
2010-12-16 14:01 marques
- * [r7190] src/libxc_master.F90: Had a misplaced ';'
+ * [r7191] src/libxc_master.F90: Had a misplaced ';'
2010-12-16 13:47 marques
- * [r7189] src/gga.c, src/libxc_master.F90, src/mgga.c,
+ * [r7190] src/gga.c, src/libxc_master.F90, src/mgga.c,
src/mgga_c_tpss.c, src/test.c, src/work_mgga_c.c,
src/work_mgga_x.c, src/xc.h, src/xc_f.c: Finished the interface
for the fxcs in the meta-ggas. Moreover, I think now that the
@@ -3318,14 +3432,14 @@
2010-12-15 16:19 marques
- * [r7179] src/work_mgga_x.c: The rest of the derivatives are there.
+ * [r7180] src/work_mgga_x.c: The rest of the derivatives are there.
I will test it more thoroughly tomorrow, and finish to change the
interface to include also the derivatives of the laplacian of
rho.
2010-12-15 15:39 marques
- * [r7177] src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c,
+ * [r7178] src/mgga_x_2d_prhg07.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/work_mgga_x.c: First
steps at the second derivatives of the meta-GGAs. Several things
@@ -3334,7 +3448,7 @@
2010-12-14 09:54 marques
- * [r7172] src/gga_c_am05.c, src/mgga_x_tpss.c, src/work_mgga_x.c:
+ * [r7173] src/gga_c_am05.c, src/mgga_x_tpss.c, src/work_mgga_x.c:
BUG fixes:
*) Fxc was missing from AM05 flags (thanks to Gian-Marco
Rignanese)
@@ -3343,59 +3457,59 @@
2010-12-08 13:40 marques
- * [r7147] src/gga_perdew.c: Bug fix. Thanks to Gian-Marco Rignanese
+ * [r7148] src/gga_perdew.c: Bug fix. Thanks to Gian-Marco Rignanese
for this!
2010-11-02 19:24 olivares
- * [r7067] configure.ac: Had to correct the safe_allocate_A calls
+ * [r7068] configure.ac: Had to correct the safe_allocate_A calls
that sometimes certain compilers go crazy about when commented
2010-10-29 20:55 marques
- * [r7056] src/test.c: test
+ * [r7057] src/test.c: test
2010-10-29 08:55 marques
- * [r7055] src/test.c: test
+ * [r7056] src/test.c: test
2010-10-29 08:25
- * [r7054] src/test.c: test
+ * [r7055] src/test.c: test
2010-10-25 18:29 dstrubbe
- * [r7049] src/Makefile.am: A correction to my r7041: now the right
+ * [r7050] src/Makefile.am: A correction to my r7041: now the right
modules are associated in the single/double precision cases. This
solves the warnings about redefining a rule for these targets.
2010-10-25 16:52 micael
- * [r7048] src/mgga_c_tpss.c: TPSS correlation is not an exchange
+ * [r7049] src/mgga_c_tpss.c: TPSS correlation is not an exchange
functional ;)
2010-10-25 13:15 marques
- * [r7046] src/gga_c_p86.c, src/lda_c_rpa.c: Should not divide by
+ * [r7047] src/gga_c_p86.c, src/lda_c_rpa.c: Should not divide by
zero in P86
2010-10-25 12:04 marques
- * [r7045] src/work_gga_becke.c: Becke functionals should not divide
+ * [r7046] src/work_gga_becke.c: Becke functionals should not divide
by zero when the density is zero ;)
2010-10-25 11:37 marques
- * [r7044] src/gga_x_kt.c: Bug fix: KT1 and KT2 were completely
+ * [r7045] src/gga_x_kt.c: Bug fix: KT1 and KT2 were completely
wrong.
2010-10-25 11:13 marques
- * [r7043] src/gga_x_pbe.c: Bug fix: rge2 was not working.
+ * [r7044] src/gga_x_pbe.c: Bug fix: rge2 was not working.
2010-10-20 20:19 dstrubbe
- * [r7041] src/Makefile.am: Added some missing rules and
+ * [r7042] src/Makefile.am: Added some missing rules and
dependencies in libxc. Running a parallel make failed miserably
before this, although evidently it just happened to work anyway
in serial. Something is still not perfect since I get these
@@ -3411,44 +3525,44 @@
2010-10-18 14:40 marques
- * [r7034] src/lda_c_1d_csc.c: Now the 1D CSC for beta=1 has a spin
+ * [r7035] src/lda_c_1d_csc.c: Now the 1D CSC for beta=1 has a spin
dependence
2010-10-14 15:10 marques
- * [r7032] src/Makefile.am, src/gga_k_ge2.c, src/util.h,
+ * [r7033] src/Makefile.am, src/gga_k_ge2.c, src/util.h,
src/work_gga_x.c: Added the second-order gradient expansion of
the kinetic energy functional.
2010-10-14 14:19 marques
- * [r7031] src/gga_c_pbe.c, src/gga_x_2d_b86_mgc.c, src/gga_x_pbe.c,
+ * [r7032] src/gga_c_pbe.c, src/gga_x_2d_b86_mgc.c, src/gga_x_pbe.c,
src/mgga_x_br89.c: Updated the citations. Thanks Tobias!
2010-10-14 14:14 marques
- * [r7030] src/Makefile.am, src/lda_k_tf.c, src/xc.h: Added the
+ * [r7031] src/Makefile.am, src/lda_k_tf.c, src/xc.h: Added the
Thomas-Fermi functional for the kinetic energy density.
2010-10-14 12:27 marques
- * [r7029] src/Makefile.am, src/gga_x_kt.c, src/work_gga_x.c: Added
+ * [r7030] src/Makefile.am, src/gga_x_kt.c, src/work_gga_x.c: Added
two new functionals, Keal and Tozer version 1 and 2.
2010-10-05 12:42 marques
- * [r7023] src/gga_x_pw86.c: Added a new functional: a
+ * [r7024] src/gga_x_pw86.c: Added a new functional: a
reparemetrization of PW86 to be used in vdW calculations.
2010-09-28 16:34 micael
- * [r7022] src/work_mgga_x.c: The exchange potential of the
+ * [r7023] src/work_mgga_x.c: The exchange potential of the
Becke-Johnson MGGA type should be zero if the density is zero in
order to avoid getting some NaN.
2010-08-17 17:57 dstrubbe
- * [r6939] src/mgga_x_2d_prhg07.c: *) Made two tests run for MPI as
+ * [r6940] src/mgga_x_2d_prhg07.c: *) Made two tests run for MPI as
well as serial. There doesn't seem to be any reason they
shouldn't be run in parallel.
*) Updated Coordinates block to only have the appropriate number
@@ -3457,18 +3571,18 @@
2010-08-17 07:14 juho
- * [r6938] src/mgga_x_2d_prhg07.c: Wrong sign (the equation is
+ * [r6939] src/mgga_x_2d_prhg07.c: Wrong sign (the equation is
solvable down to -1), wrong return value. Returning zero gives us
an effective lda approximation. See PRB 76, 235314, page 4.
2010-08-16 11:54 juho
- * [r6934] src/mgga_x_2d_prhg07.c: Corrected the sign of the PRP10
+ * [r6935] src/mgga_x_2d_prhg07.c: Corrected the sign of the PRP10
correction
2010-08-16 11:01 juho
- * [r6933] src/Makefile.am, src/mgga_x_2d_prhg07.c,
+ * [r6934] src/Makefile.am, src/mgga_x_2d_prhg07.c,
src/work_mgga_x.c: PRHG10 2D exchange functional along with
optional PRP10 exchange correction. See:
http://prb.aps.org/abstract/PRB/v76/i23/e235314 and
@@ -3476,12 +3590,12 @@
2010-08-02 23:26 xavier
- * [r6898] src/mgga_x_br89.c: * Removed some debugging output.
+ * [r6899] src/mgga_x_br89.c: * Removed some debugging output.
2010-08-02 20:04 xavier
- * [r6897] src/mgga_x_br89.c, src/work_mgga_x.c: * The XC potential
+ * [r6898] src/mgga_x_br89.c, src/work_mgga_x.c: * The XC potential
for BR89 class of functionals is not set to zero
for low density and tau. This fixes the problem with the cusp.
The
@@ -3492,44 +3606,44 @@
2010-07-29 14:10 marques
- * [r6880] src/lda_x.c: Added reference to Slater's Xalpha method.
+ * [r6881] src/lda_x.c: Added reference to Slater's Xalpha method.
2010-07-26 08:30 marques
- * [r6859] src/xc_f.c: Bug fix in the Fortran interface of
+ * [r6860] src/xc_f.c: Bug fix in the Fortran interface of
f90_hyb_gga_exx_coef. Thanks to Tyrel M. McQueen and John Kay
Dewhurst for this one ;)
2010-07-14 19:04 dstrubbe
- * [r6819] configure.ac: autoconf on libxc is failing on some
+ * [r6820] configure.ac: autoconf on libxc is failing on some
systems and demanding this line.
2010-07-09 12:49 marques
- * [r6804] configure.ac: As octopus is vulgaris, then libxc can be
+ * [r6805] configure.ac: As octopus is vulgaris, then libxc can be
ordinarius
2010-07-09 12:43 marques
- * [r6801] ChangeLog, INSTALL, configure.ac: Changed the version
+ * [r6802] ChangeLog, INSTALL, configure.ac: Changed the version
number to 1.0
2010-07-06 12:02 marques
- * [r6781] src/gga_c_pbe.c, src/gga_x_pbe.c: Added another
+ * [r6782] 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),
+ * [r6723] 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
+ * [r6666] 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
@@ -3537,24 +3651,24 @@
2010-05-26 08:02 marques
- * [r6659] src/lda_c_1d_csc.c: Forgot an else
+ * [r6660] 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
+ * [r6659] 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
+ * [r6605] INSTALL: Returned INSTALL to its original configuration
2010-05-05 15:25 olivares
- * [r6601] INSTALL: updates on the electrostatic boundary conditions
+ * [r6602] INSTALL: updates on the electrostatic boundary conditions
2010-03-25 10:48 xavier
- * [r6390] src/libxc_master.F90: Moved the definition of
+ * [r6391] 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
@@ -3564,7 +3678,7 @@
2010-03-25 08:15 appel
- * [r6389] src/libxc_master.F90: Adding KS inversion as a new family
+ * [r6390] 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
@@ -3581,7 +3695,7 @@
2010-03-24 08:27 marques
- * [r6383] src/Makefile.am: I believe this is the correct way of
+ * [r6384] 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
@@ -3589,39 +3703,39 @@
2010-03-23 18:34 xavier
- * [r6380] src/Makefile.am: Another attempt to get dependencies
+ * [r6381] 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.
+ * [r6380] 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.
+ * [r6379] 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,
+ * [r6373] 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,
+ * [r6363] 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,
+ * [r6360] 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
+ * [r6348] m4: *) Improved formatting
*) Added push_sub's
*) Changed single-letter variable
*) Set svn:ignore on another automatically generated file in
@@ -3629,7 +3743,7 @@
2010-03-06 03:38 dstrubbe
- * [r6344] m4: *) Improved formatting and comments
+ * [r6345] 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
@@ -3637,30 +3751,30 @@
2010-03-02 15:55 marques
- * [r6334] src/Makefile.am: This is an overkill hack in order for
+ * [r6335] 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
+ * [r6330] ., 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
+ * [r6326] 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
+ * [r6325] 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,
+ * [r6324] 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
@@ -3671,24 +3785,24 @@
2010-02-09 09:40 marques
- * [r6309] src/Makefile.am, src/lda_c_ml1.c, src/lda_c_ps94.c,
+ * [r6310] 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
+ * [r6309] 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
+ * [r6308] 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
+ * [r6307] 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
@@ -3701,12 +3815,12 @@
2010-02-04 10:11 marques
- * [r6302] src/gga_perdew.c: Small correction pointed out by Damien
+ * [r6303] 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,
+ * [r6302] 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,
@@ -3734,7 +3848,7 @@
2010-02-01 09:27 micael
- * [r6295] src/mgga.c: *) The calculation of the laplacian of the
+ * [r6296] 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.
@@ -3742,7 +3856,7 @@
2010-01-19 11:29 marques
- * [r6265] src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c,
+ * [r6266] 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.
@@ -3750,7 +3864,7 @@
2009-12-15 14:37 marques
- * [r6226] src/lda_x_1d.c: Bug fix: there was a "-1" missing in an
+ * [r6227] 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
@@ -3760,13 +3874,13 @@
2009-12-15 12:12 marques
- * [r6225] src/gga_x_b88.c, src/integrate.c: Bug fix in Pulay
+ * [r6226] 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,
+ * [r6199] 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
@@ -3774,7 +3888,7 @@
2009-12-08 09:02 dstrubbe
- * [r6197] src/lda_c_pz.c: *) The kdotp run mode now prints out band
+ * [r6198] 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
@@ -3783,53 +3897,53 @@
2009-12-03 20:17 marques
- * [r6190] src/work_lda.c: Bug fixed: this was triggered by the
+ * [r6191] 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,
+ * [r6186] 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,
+ * [r6185] 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
+ * [r6176] 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,
+ * [r6175] 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
+ * [r6129] 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
+ * [r6128] 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
+ * [r6084] 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,
+ * [r6078] 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
@@ -3838,20 +3952,20 @@
2009-11-09 09:03 marques
- * [r6046] src/lda_x.c, src/xc_f.c: *) Now the relativistic
+ * [r6047] 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
+ * [r6046] 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,
+ * [r6041] 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
@@ -3860,13 +3974,13 @@
2009-11-06 09:47 marques
- * [r6033] src/gga_x_2d_b86_mgc.c, src/lda_c_2d_prm.c,
+ * [r6034] 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:
+ * [r6033] 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
@@ -3874,19 +3988,19 @@
2009-11-03 16:51 micael
- * [r6014] src/mgga_x_br89.c: The gradient and the laplacian of the
+ * [r6015] 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
+ * [r6008] 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,
+ * [r5941] 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,
@@ -3899,22 +4013,22 @@
2009-10-13 11:53 marques
- * [r5939] src/gga_xc_lb.c: Added teh asymptotic expansion fo LB94
+ * [r5940] 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,
+ * [r5934] 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
+ * [r5924] 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
+ * [r5917] 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
@@ -3928,7 +4042,7 @@
2009-09-24 12:47 marques
- * [r5909] configure.ac, src/functionals.c, src/gga.c,
+ * [r5910] 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,
@@ -3952,7 +4066,7 @@
2009-09-09 08:32 marques
- * [r5886] src/lda_x_1d.c, src/libxc_master.F90, src/xc_f.c,
+ * [r5887] 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
@@ -3967,7 +4081,7 @@
2009-09-07 11:31 marques
- * [r5885] src/lda_x_1d.c, src/special_functions.c, src/test.c,
+ * [r5886] 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
@@ -3975,12 +4089,12 @@
2009-08-28 23:24 dstrubbe
- * [r5870] src/xc.h: Some changes to documentation, comments, and
+ * [r5871] 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,
+ * [r5870] 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
@@ -3991,7 +4105,7 @@
2009-08-24 18:50 dstrubbe
- * [r5853] src/lda_x.c: *) Removed troublesome ' in comment in
+ * [r5854] 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
@@ -3999,23 +4113,23 @@
2009-08-21 09:21 marques
- * [r5840] src/lda_c_1d_csc.c, src/libxc_master.F90, src/xc.h,
+ * [r5841] 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.
+ * [r5741] 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,
+ * [r5719] 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,
+ * [r5718] 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,
@@ -4026,7 +4140,7 @@
2009-06-30 11:03 marques
- * [r5661] src/Makefile.am, src/gga_xc_edf1.c, src/gga_xc_lb.c,
+ * [r5662] 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,
@@ -4040,7 +4154,7 @@
2009-06-30 09:47 marques
- * [r5660] TODO, src/gga_c_am05.c, src/gga_c_p86.c,
+ * [r5661] 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,
@@ -4050,25 +4164,25 @@
2009-06-29 09:55 marques
- * [r5654] src/mgga_x_br89.c, src/test.c, src/work_mgga_x.c: Some
+ * [r5655] 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,
+ * [r5637] 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
+ * [r5635] 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
+ * [r5634] 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:
@@ -4080,11 +4194,11 @@
2009-06-24 15:19 marques
- * [r5631] src/mgga_x_br89.c: Forgot a factor.
+ * [r5632] 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,
+ * [r5631] 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
@@ -4092,14 +4206,14 @@
2009-06-24 14:26 marques
- * [r5629] src/Makefile.am, src/libxc_master.F90, src/mgga_x_br89.c,
+ * [r5630] 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,
+ * [r5629] 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,
@@ -4115,7 +4229,7 @@
2009-06-03 23:47 dstrubbe
- * [r5555] src: *) Changed svn:ignore properties to get rid of a
+ * [r5556] 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.
@@ -4123,19 +4237,19 @@
2009-05-27 11:05 marques
- * [r5508] ChangeLog: Small changes required to compile octopus with
+ * [r5509] ChangeLog: Small changes required to compile octopus with
ifort
2009-05-26 09:23 marques
- * [r5495] ChangeLog: *) Added a MemoryLimit variable. Octopus will
+ * [r5496] 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
+ * [r5418] 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
@@ -4146,7 +4260,7 @@
2009-05-13 10:54 marques
- * [r5380] src/gga_c_pbe.c, src/gga_x_pbe.c: Added a couple of
+ * [r5381] 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
@@ -4155,14 +4269,14 @@
2009-04-21 07:52 marques
- * [r5297] testsuite/Makefile.am: I implemented the inversion of the
+ * [r5298] 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,
+ * [r5258] 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,
@@ -4195,21 +4309,21 @@
2009-04-13 22:25 xavier
- * [r5202] Makefile.am: This fixes the problem with make distcheck.
+ * [r5203] 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
+ * [r5134] 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
+ * [r5132] 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,
+ * [r5117] 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
@@ -4219,16 +4333,16 @@
2009-03-20 14:40 marques
- * [r5092] src/lda_x_2d.c: Forgot this file... sorry.
+ * [r5093] 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:
+ * [r5092] 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,
+ * [r5091] 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
@@ -4242,11 +4356,11 @@
2009-03-17 10:03 mjv500
- * [r5086] src/lda_x.c: MIGUEL CHECK THIS stray float
+ * [r5087] 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,
+ * [r5086] 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,
@@ -4257,27 +4371,27 @@
2009-03-11 09:00 marques
- * [r5078] src/string_f.h: It is easier to maintain a copy of this
+ * [r5079] 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
+ * [r5078] 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
+ * [r5070] 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
+ * [r5068] 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
+ * [r5066] 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
@@ -4290,13 +4404,13 @@
2009-03-09 10:16 marques
- * [r5064] src/lda_c_pz.c: Now Perdew-Zunger has analitic 3rd
+ * [r5065] 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,
+ * [r5064] 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)
@@ -4311,7 +4425,7 @@
2009-03-05 13:04 marques
- * [r5036] src/lda.c, src/lda_c_hl.c, src/lda_c_pw.c,
+ * [r5037] 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
@@ -4321,13 +4435,13 @@
2009-03-05 09:13 marques
- * [r5035] src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c,
+ * [r5036] 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,
+ * [r5002] 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
@@ -4335,7 +4449,7 @@
2009-02-25 10:25 marques
- * [r4998] src/Makefile.am, src/lda_c_1d_csc.c,
+ * [r4999] 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
@@ -4343,7 +4457,7 @@
2009-02-06 00:23 dstrubbe
- * [r4925] m4/acx.m4: The macro that checks for "very long lines"
+ * [r4926] 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
@@ -4355,19 +4469,19 @@
2009-01-05 10:41 marques
- * [r4848] DONE, TODO, src/Makefile.am, src/gga_x_bayesian.c: Added
+ * [r4849] 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,
+ * [r4810] 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,
+ * [r4809] 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
@@ -4388,7 +4502,7 @@
2008-11-28 15:40 marques
- * [r4803] TODO, src/Makefile.am, src/gga_xc_xlyp.c,
+ * [r4804] 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
@@ -4399,20 +4513,20 @@
2008-11-28 10:07 marques
- * [r4801] src/gga_x_2d_b86_mgc.c, src/gga_x_pw91.c: *) Fixed the
+ * [r4802] 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
+ * [r4796] 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,
+ * [r4795] 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,
@@ -4426,12 +4540,12 @@
2008-11-26 10:24 marques
- * [r4793] src/hyb_gga_xc_b97.c: Sorry, there was a misspel that
+ * [r4794] 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,
+ * [r4793] 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,
@@ -4442,11 +4556,11 @@
2008-11-25 10:35 marques
- * [r4788] src/work_gga_becke.c: Forgot this file...
+ * [r4789] 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,
+ * [r4788] 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
@@ -4457,41 +4571,41 @@
2008-11-20 15:18 marques
- * [r4778] src/gga_xc_hcth.c, testsuite/gga_xc_b97_1.data,
+ * [r4779] 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
+ * [r4778] 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
+ * [r4769] 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
+ * [r4698] 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,
+ * [r4696] 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
+ * [r4687] 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
+ * [r4686] 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
@@ -4500,12 +4614,12 @@
2008-10-20 09:39 marques
- * [r4683] src/xc.h, src/xc_f.c: Sorry for the mess: it should
+ * [r4684] 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,
+ * [r4683] 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,
@@ -4513,14 +4627,14 @@
2008-10-20 09:23 marques
- * [r4681] src/Makefile.am, src/gga_x_2D_b86_mgc.c,
+ * [r4682] 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,
+ * [r4680] 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
@@ -4530,42 +4644,42 @@
2008-10-17 16:54 marques
- * [r4671] src/Makefile.am: Sorry, 2D GGAs will only go in the near
+ * [r4672] 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,
+ * [r4671] 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:
+ * [r4616] 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,
+ * [r4599] 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,
+ * [r4592] 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
+ * [r4591] 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,
+ * [r4590] 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
@@ -4573,7 +4687,7 @@
2008-10-01 15:02 marques
- * [r4581] src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/test.c,
+ * [r4582] 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
@@ -4581,7 +4695,7 @@
2008-09-17 10:02 marques
- * [r4528] src/mgga_x_lta.c, src/mgga_x_tpss.c, src/test.c,
+ * [r4529] 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
@@ -4590,16 +4704,16 @@
2008-09-16 14:51 marques
- * [r4523] src/mgga.c, src/mgga_x_lta.c, src/work_mgga_x.c: I now
+ * [r4524] 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
+ * [r4513] 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,
+ * [r4512] 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
@@ -4609,25 +4723,25 @@
2008-08-25 09:19 marques
- * [r4510] src/gga_c_lm.c, src/lda_c_hl.c: *) added von Barth and
+ * [r4511] 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
+ * [r4505] 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,
+ * [r4278] 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
+ * [r4209] 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
@@ -4635,39 +4749,39 @@
2008-05-07 08:56 marques
- * [r4170] DONE, src/gga_perdew.c: Small problem with the PBE
+ * [r4171] 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,
+ * [r4170] 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
+ * [r4169] 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
+ * [r4129] 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
+ * [r4125] 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
+ * [r4124] 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,
+ * [r4123] 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
@@ -4675,34 +4789,34 @@
2008-04-29 08:23 marques
- * [r4121] DONE, src/lda_xc_teter93.c: Now also Teter has second
+ * [r4122] 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
+ * [r4121] 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:
+ * [r4118] 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
+ * [r4117] 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
+ * [r4116] 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,
+ * [r4115] 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
@@ -4713,7 +4827,7 @@
2008-04-28 08:12 marques
- * [r4112] src/libxc_master.F90, src/xc.h, src/xc_f.c: Commented all
+ * [r4113] 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
@@ -4721,7 +4835,7 @@
2008-04-28 07:53 marques
- * [r4111] DONE, src/gga.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c,
+ * [r4112] 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,
@@ -4748,7 +4862,7 @@
2008-04-18 09:06 xavier
- * [r4080] Makefile.am: Incorporated spglib as a external library
+ * [r4081] 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
@@ -4757,16 +4871,16 @@
2008-04-02 16:54 marques
- * [r4029] src/gga_x_pbea.c: Macro call missing.
+ * [r4030] 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
+ * [r4025] 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
+ * [r4024] 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,
@@ -4774,7 +4888,7 @@
2008-03-31 20:19 marques
- * [r3992] src/gga_c_am05.c, src/gga_x_am05.c, src/work_gga_x.c:
+ * [r3993] 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
@@ -4784,17 +4898,17 @@
2008-03-31 19:59 marques
- * [r3991] src/Makefile.am: I also forgot this file. Let us see if
+ * [r3992] 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
+ * [r3988] 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
+ * [r3987] 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
@@ -4802,11 +4916,11 @@
2008-03-28 14:16 marques
- * [r3961] src/special_functions.c: Forgot this file
+ * [r3962] src/special_functions.c: Forgot this file
2008-03-28 14:02 marques
- * [r3960] configure.ac, m4/gsl.m4, src/Makefile.am,
+ * [r3961] 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
@@ -4820,21 +4934,21 @@
2008-03-26 15:34 xavier
- * [r3950] testsuite/Makefile.am: Because of the linking order,
+ * [r3951] 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.
+ * [r3927] 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
+ * [r3908] 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,
+ * [r3906] 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),
@@ -4850,7 +4964,7 @@
2008-03-17 11:16 marques
- * [r3900] src/gga.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c,
+ * [r3901] 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,
@@ -4865,58 +4979,58 @@
2008-03-10 08:11 xavier
- * [r3854] src/Makefile.am: This should fix the compilation problems
+ * [r3855] 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:
+ * [r3853] 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
+ * [r3852] 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
+ * [r3846] 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
+ * [r3836] 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,
+ * [r3832] 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
+ * [r3830] 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
+ * [r3823] 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
+ * [r3819] 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,
+ * [r3810] 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,
@@ -4950,7 +5064,7 @@
2008-03-03 09:04 marques
- * [r3802] configure.ac, src/gga.c, src/gga_c_lyp.c,
+ * [r3803] 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,
@@ -4978,7 +5092,7 @@
2008-02-20 09:31 marques
- * [r3728] src/gga_x_pw91.c: Added the mPW functional. I still have
+ * [r3729] 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
@@ -4987,7 +5101,7 @@
2008-02-16 14:30 xavier
- * [r3697] src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c: The
+ * [r3698] 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.
@@ -4995,7 +5109,7 @@
2008-02-15 13:37 marques
- * [r3694] src/Makefile.am, src/lda_xc_teter93.c: *) Added support
+ * [r3695] 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
@@ -5005,17 +5119,17 @@
2008-02-12 11:24 marques
- * [r3680] src/Makefile.am: My previous commit was not correct:
+ * [r3681] 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.
+ * [r3680] 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:
+ * [r3668] src/gga_perdew.c: Bug correction from Jussi Enkovaara:
I found a small bug in the PBE of libxc. In the function
"perdew_params"
@@ -5041,31 +5155,31 @@
2008-01-23 13:53 marques
- * [r3660] src/xc_f.c: Another memory leak fixed, this time in
+ * [r3661] 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
+ * [r3654] 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,
+ * [r3639] 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
+ * [r3608] 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
+ * [r3598] 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,
@@ -5095,7 +5209,7 @@
2007-11-23 12:49 acastro
- * [r3593] src/test.c: I was trying to compile in an opteron using
+ * [r3594] 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
@@ -5117,7 +5231,7 @@
2007-11-23 11:19 xavier
- * [r3588] m4/acx.m4: * The variable ResponseMethod now validates
+ * [r3589] m4/acx.m4: * The variable ResponseMethod now validates
its value.
* The C minimizer code was doing some very illegal things with
@@ -5127,18 +5241,18 @@
2007-11-22 12:47 marques
- * [r3586] TODO: Updated TODO list of libxc
+ * [r3587] TODO: Updated TODO list of libxc
2007-11-22 12:43 marques
- * [r3585] src/Makefile.am, src/hyb_gga_xc_pbeh.c,
+ * [r3586] 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,
+ * [r3554] 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,
@@ -5149,11 +5263,11 @@
2007-11-19 14:33 marques
- * [r3551] src/hyb_gga_xc_o3lyp.c: Forgot this file.
+ * [r3552] 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,
+ * [r3551] 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
@@ -5172,7 +5286,7 @@
2007-11-16 16:43 marques
- * [r3528] src/Makefile.am, src/get_funcs.pl, src/gga.c,
+ * [r3529] 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
@@ -5182,7 +5296,7 @@
2007-11-15 15:58 marques
- * [r3521] src/get_funcs.pl, src/gga.c, src/gga_xc_lb.c,
+ * [r3522] 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
@@ -5196,24 +5310,24 @@
2007-11-14 16:14 lorenzen
- * [r3512] m4/acx.m4: Bugfix: I had to insert the $LDFLAGS at two
+ * [r3513] 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
+ * [r3511] 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
+ * [r3494] 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,
+ * [r3492] 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.
@@ -5229,7 +5343,7 @@
2007-10-26 16:08 lorenzen
- * [r3431] src/Makefile.am: Bugfix: this change repairs the make
+ * [r3432] src/Makefile.am: Bugfix: this change repairs the make
distcheck target, so the distcheck Bot
should not fail anymore.
@@ -5238,18 +5352,18 @@
2007-10-25 13:51 marques
- * [r3417] Makefile.am, TODO: Added a TODO file
+ * [r3418] 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,
+ * [r3417] 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:
+ * [r3395] src/gga_c_pw91.c: Small fixes:
* Inline functions can't use static global variables.
* Removed unused multigrid code and added some debug info.
@@ -5261,12 +5375,12 @@
2007-10-21 17:57 acastro
- * [r3387] src, testsuite: Added some new generated files to the
+ * [r3388] 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,
+ * [r3376] 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,
@@ -5275,7 +5389,7 @@
2007-10-17 12:03 marques
- * [r3371] COPYING, src/functionals.c, src/get_funcs.pl, src/gga.c,
+ * [r3372] 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,
@@ -5302,7 +5416,7 @@
2007-10-17 10:59 marques
- * [r3369] src/Makefile.am, src/gga_lb.c, src/gga_xc_hcth.c,
+ * [r3370] 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
@@ -5312,13 +5426,13 @@
2007-10-16 14:54 xavier
- * [r3366] src/Makefile.am, src/libxc.f90: Now the libxc_funcs
+ * [r3367] 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,
+ * [r3365] 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
@@ -5327,13 +5441,13 @@
2007-10-16 07:08 acastro
- * [r3363] src/Makefile.am: The package created by "make dist" did
+ * [r3364] 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
+ * [r3363] 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,
@@ -5344,7 +5458,7 @@
2007-10-15 17:41 lorenzen
- * [r3359] src/Makefile.am, src/get_funcs.pl, src/lca.c,
+ * [r3360] 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
@@ -5352,7 +5466,7 @@
2007-10-15 16:19 lorenzen
- * [r3358] src/Makefile.am, src/get_funcs.pl: This fixes the build
+ * [r3359] 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
@@ -5364,29 +5478,29 @@
2007-10-15 15:20 marques
- * [r3357] src/get_funcs.pl, src/gga_c_p86.c, src/gga_c_pbe.c,
+ * [r3358] 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
+ * [r3357] 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
+ * [r3356] 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...
+ * [r3354] 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,
+ * [r3353] 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,
@@ -5403,35 +5517,35 @@
2007-10-15 09:48 marques
- * [r3351] src/gga.c, src/gga_c_pbe.c, src/gga_x.c, src/libxc.f90,
+ * [r3352] 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
+ * [r3322] 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.
+ * [r3156] 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,
+ * [r3154] 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.
+ * [r3153] 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,
+ * [r3152] 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
@@ -5443,13 +5557,13 @@
2007-07-25 08:10 xavier
- * [r3101] src/util.h: Bugfix: M_SQRT2 was not available for libxc
+ * [r3102] 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
+ * [r3065] 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:
@@ -5468,44 +5582,44 @@
2007-06-19 08:50 acastro
- * [r3007] src: Finally, also (most of) the files generated by a
+ * [r3008] 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
+ * [r3007] 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
+ * [r3006] ., 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
+ * [r3005] .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
+ * [r2999] 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
+ * [r2998] 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
+ * [r2996] 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
@@ -5520,19 +5634,19 @@
2007-06-12 11:24 xavier
- * [r2991] configure.ac, src/xc_f.c: Bugfix: libxc was trying to
+ * [r2992] 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
+ * [r2927] 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,
+ * [r2772] 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
@@ -5625,14 +5739,14 @@
2007-01-19 17:57 xavier
- * [r2656] src/mgga_c_tpss.c: * Added reference to mgga_c_tpss
+ * [r2657] 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:
+ * [r2591] 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
@@ -5665,17 +5779,17 @@
2006-11-12 12:36 xavier
- * [r2569] src/xc.h: Libxc header is now usable from C++.
+ * [r2570] 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
+ * [r2519] 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
+ * [r2518] 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
@@ -5689,7 +5803,7 @@
2006-10-23 15:56 marques
- * [r2511] src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_lb.c,
+ * [r2512] 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,
@@ -5725,7 +5839,7 @@
2006-10-16 11:11 marques
- * [r2500] src/gga.c, src/gga_x.c, src/xc.h,
+ * [r2501] 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
@@ -5734,19 +5848,19 @@
2006-10-15 08:57 marques
- * [r2495] src/gga_x.c: Hopefully, this fixes the compilation errors
+ * [r2496] 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,
+ * [r2492] 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,
+ * [r2491] 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
@@ -5754,7 +5868,7 @@
2006-10-12 09:19 marques
- * [r2488] src/gga.c, src/gga_x_b86.c, src/xc.h: Another little
+ * [r2489] 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
@@ -5764,18 +5878,18 @@
2006-10-11 11:00 marques
- * [r2485] src/gga.c, src/gga_x_b86.c, src/xc.h: Today's new
+ * [r2486] 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
+ * [r2480] 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
+ * [r2478] 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
@@ -5787,13 +5901,13 @@
2006-10-06 16:53 marques
- * [r2471] m4/acx.m4: I believe that Axel copied an old version of
+ * [r2472] 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,
+ * [r2471] 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:
@@ -5821,7 +5935,7 @@
2006-10-06 16:12 athimm
- * [r2469] AUTHORS, COPYING, INSTALL, NEWS, m4/acx.m4: Convert
+ * [r2470] 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
@@ -5830,7 +5944,7 @@
2006-10-06 10:56 marques
- * [r2468] configure.ac, src/functionals.c, src/xc.h, src/xc_f.c,
+ * [r2469] 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.
@@ -5850,7 +5964,7 @@
2006-10-05 11:14 marques
- * [r2462] src/Makefile.am, src/functionals.c, src/gga.c,
+ * [r2463] 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,
@@ -5873,7 +5987,7 @@
2006-10-04 14:09 marques
- * [r2456] src/gga.c, src/gga_c_lyp.c, src/gga_lb.c, src/gga_pbe.c,
+ * [r2457] 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,
@@ -5898,12 +6012,12 @@
2006-10-03 14:49 marques
- * [r2452] src/gga_c_lyp.c: Fixed the problems with the LYP
+ * [r2453] 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,
+ * [r2452] 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
@@ -5914,11 +6028,11 @@
2006-10-02 22:28 marques
- * [r2448] src/functionals.c: Forgot this file...
+ * [r2449] src/functionals.c: Forgot this file...
2006-10-02 22:26 marques
- * [r2447] src/Makefile.am, src/gga.c, src/gga_c_lyp.c,
+ * [r2448] 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:
@@ -5940,7 +6054,7 @@
2006-09-29 13:44 marques
- * [r2440] Makefile.am, configure.ac, gga.c, gga_lb.c, gga_pbe.c,
+ * [r2441] 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,
@@ -5964,7 +6078,7 @@
2006-09-28 13:58 marques
- * [r2434] gga_lb.c, gga_pbe.c, gga_x_b88.c, lda.c, lda_c_amgb.c,
+ * [r2435] 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
@@ -5976,7 +6090,7 @@
2006-09-28 11:06 marques
- * [r2433] Makefile.am, gga.c, gga_lb.c, gga_pbe.c, gga_x_b88.c,
+ * [r2434] 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,
@@ -5996,7 +6110,7 @@
2006-09-26 14:26 marques
- * [r2430] Makefile.am, configure.ac, lda.c, lda_c_pz.c,
+ * [r2431] 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,
@@ -6039,7 +6153,7 @@
2006-09-25 08:18 marques
- * [r2424] AUTHORS, COPYING, ChangeLog, INSTALL, Makefile.am, NEWS,
+ * [r2425] 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
@@ -6047,16 +6161,16 @@
2006-06-18 11:32 athimm
- * [r2221] .: Exclude build-aux from entering svn.
+ * [r2222] .: Exclude build-aux from entering svn.
2006-06-01 09:06 xavier
- * [r2174] lca.c: Portability fix, variable declaration was not in
+ * [r2175] 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
+ * [r2150] Makefile.am: a) python and xml
- Make python conditional, on by default.
Use --disable-python to turn off python (see ./configure --help)
@@ -6071,15 +6185,15 @@
2006-05-19 15:17 athimm
- * [r2117] .: Update svn:ignore recursively.
+ * [r2118] .: Update svn:ignore recursively.
2006-05-14 10:52 athimm
- * [r2073] .: Ignore config.h stamp file.
+ * [r2074] .: Ignore config.h stamp file.
2006-05-12 18:41 athimm
- * [r2063] ., .cvsignore: Sanitize .cvsignore and recursively feed
+ * [r2064] ., .cvsignore: Sanitize .cvsignore and recursively feed
svn:ignore with them.
The entries mirror the school of not committing generated files
@@ -6092,7 +6206,7 @@
2006-04-08 19:42 acastro
- * [r1992] gga_pbe.c, lda.c, test.c, xc_f.c: Some more profiling
+ * [r1993] 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
@@ -6100,7 +6214,7 @@
2006-04-05 13:52 acastro
- * [r1982] lda.c, lda_x.c, xc.h, xc_f.c: The option to interpolated
+ * [r1983] 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.
@@ -6110,11 +6224,11 @@
2006-04-04 19:59 acastro
- * [r1980] lda.c: Still one bug.
+ * [r1981] 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,
+ * [r1980] 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
@@ -6126,7 +6240,7 @@
2006-03-21 11:51 micael
- * [r1939] gga_lb.c, gga_pbe.c, lda.c, lda_funcs.c, lda_x.c,
+ * [r1940] 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
@@ -6137,7 +6251,7 @@
2006-03-07 18:41 acastro
- * [r1881] lda_c_vwn.c: Bug fixed.
+ * [r1882] 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
@@ -6150,7 +6264,7 @@
2006-01-31 11:11 acastro
- * [r1797] gga_lb.c: Bug fixed.
+ * [r1798] gga_lb.c: Bug fixed.
Removed the 05-Na2_LB94_Casida bug.
The LB94 is still rather under suspiscion, in any case.
@@ -6162,7 +6276,7 @@
2005-11-28 11:03 marques
- * [r1726] lda.c, lda_c_vwn.c, lda_x.c, test.c: *) very tiny bug
+ * [r1727] 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
@@ -6171,12 +6285,12 @@
2005-11-12 19:47 acastro
- * [r1650] lda_c_amgb.c: Bug fixed.
+ * [r1651] 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"
+ * [r1643] 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
@@ -6190,7 +6304,7 @@
2005-11-08 22:01 acastro
- * [r1641] lda.c: Bug fixed.
+ * [r1642] lda.c: Bug fixed.
The numerical functional derivation was not working properly in
some
@@ -6207,20 +6321,20 @@
2005-10-18 12:51 xavier
- * [r1570] lda.c, util.h, xc.h, xc_f.c: Added Kxc, the third
+ * [r1571] 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
+ * [r1555] 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:
+ * [r1553] Makefile.am: Some cleaning:
*) test.x is no longer generated in libxc/
*) changed the names of several single character variables.
Please *do not*
@@ -6233,13 +6347,13 @@
2005-09-05 16:36 acastro
- * [r1365] Makefile.am: It seems that the test_x_LINK variable needs
+ * [r1366] 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
+ * [r1347] 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
@@ -6247,7 +6361,7 @@
2005-07-11 13:23 acastro
- * [r1255] test.c: The xyzanim utility was broken, at least in the
+ * [r1256] 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
@@ -6258,17 +6372,17 @@
2005-06-30 09:54 marques
- * [r1220] util.h: There were a couple of misspells in function
+ * [r1221] 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
+ * [r1202] 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
+ * [r1122] 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
@@ -6285,20 +6399,20 @@
2005-04-06 16:33 marques
- * [r1081] lca_lch.c, lca_omc.c: LOL! Calculating derivatives is
+ * [r1082] 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,
+ * [r1080] 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
+ * [r1075] 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.
@@ -6313,7 +6427,7 @@
2005-03-28 10:47 acastro
- * [r1061] Makefile.am, lda.c, lda_x.c, xc.h, xc_f.c: A pretty sick
+ * [r1062] 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
@@ -6340,15 +6454,15 @@
2005-03-17 20:32 marques
- * [r1048] xc_f.c: This file was missing from the previous commit.
+ * [r1049] xc_f.c: This file was missing from the previous commit.
2005-03-17 17:33 marques
- * [r1044] lda.c: Just a small rearrangement.
+ * [r1045] 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,
+ * [r1044] 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.
@@ -6364,7 +6478,7 @@
2005-02-22 12:03 acastro
- * [r1014] lda_funcs.c: Bug fixed.
+ * [r1015] lda_funcs.c: Bug fixed.
A small bug in the definition of the Slater Xalpha potential.
(Before it just added again the excahnge fucntional)
@@ -6389,7 +6503,7 @@
2005-02-15 13:51 acastro
- * [r1007] xc_f.c: I have put the embryo of what could be the
+ * [r1008] 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
@@ -6402,23 +6516,23 @@
2005-02-02 03:07 appel
- * [r996] ., .cvsignore: now we are complete.
+ * [r997] ., .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
+ * [r965] 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
+ * [r958] 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
+ * [r957] 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
@@ -6426,7 +6540,7 @@
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,
+ * [r947] 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,
@@ -6434,41 +6548,41 @@
2004-11-23 15:53 marques
- * [r938] Makefile.am, mgga.c, mgga_c_tpss.c, mgga_x_tpss.c, test.c,
+ * [r939] 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.
+ * [r916] 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
+ * [r913] 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,
+ * [r911] 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,
+ * [r908] 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
+ * [r905] util.c: removed an erraneous #include
2004-10-20 16:41 marques
- * [r900] xc_f.c: *) Changed (again) the restart files because:
+ * [r901] 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
@@ -6480,10 +6594,14 @@
2004-10-20 13:39 marques
- * [r898] ., Makefile.am, lda.c, lda_c_amgb.c, lda_c_pw.c,
+ * [r899] ., 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.
+2014-04-01 10:13 micael
+
+ * [r1] Initial directory structure
+
diff -Nru libxc-2.1.0/configure libxc-2.1.1/configure
diff -Nru libxc-2.1.0/configure.ac libxc-2.1.1/configure.ac
--- libxc-2.1.0/configure.ac 2014-03-21 11:37:29.000000000 +0100
+++ libxc-2.1.1/configure.ac 2014-10-30 09:08:41.000000000 +0100
@@ -17,7 +17,7 @@
##
## $Id: configure.ac 2422 2006-09-23 20:43:15Z marques $
-AC_INIT([libxc],[2.1.0],[libxc@tddft.org],[libxc],[http://www.tddft.org/programs/Libxc])
+AC_INIT([libxc],[2.1.1],[libxc@tddft.org],[libxc],[http://www.tddft.org/programs/Libxc])
AC_CONFIG_SRCDIR([src/xc.h])
AM_INIT_AUTOMAKE
@@ -32,6 +32,7 @@
# libxc-2.0.2 1:2:0
# libxc-2.0.3 1:3:0
# libxc-2.1.0 2:0:1
+# libxc-2.1.1 2:1:1
#
# Note that libtool versioning was not used prior to libxc-2.0.
# Because of this, we will start counting at 1.
@@ -49,7 +50,7 @@
# so set to 0 if both happened.
XC_CURRENT=2
-XC_REVISION=0
+XC_REVISION=1
XC_AGE=1
XC_LT_VERSION="${XC_CURRENT}:${XC_REVISION}:${XC_AGE}"
diff -Nru libxc-2.1.0/debian/changelog libxc-2.1.1/debian/changelog
--- libxc-2.1.0/debian/changelog 2014-10-12 20:29:36.000000000 +0200
+++ libxc-2.1.1/debian/changelog 2014-11-29 18:03:10.000000000 +0100
@@ -1,3 +1,9 @@
+libxc (2.1.1-1) unstable; urgency=medium
+
+ * New upstream point release.
+
+ -- Michael Banck <mbanck@debian.org> Sat, 29 Nov 2014 18:02:57 +0100
+
libxc (2.1.0-2) unstable; urgency=medium
* debian/patches/fix_static_initialisation.patch: New patch, fixes FTBFS
diff -Nru libxc-2.1.0/m4/fcflags.m4 libxc-2.1.1/m4/fcflags.m4
--- libxc-2.1.0/m4/fcflags.m4 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/m4/fcflags.m4 2014-10-30 09:08:18.000000000 +0100
@@ -15,7 +15,7 @@
## Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
## 02110-1301, USA.
##
-## $Id: fcflags.m4 10978 2013-07-11 15:28:46Z micael $
+## $Id: fcflags.m4 10979 2013-07-11 15:28:46Z micael $
##
################################################
# Get default FFLAGS
diff -Nru libxc-2.1.0/Makefile.am libxc-2.1.1/Makefile.am
--- libxc-2.1.0/Makefile.am 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/Makefile.am 2014-10-30 09:08:19.000000000 +0100
@@ -17,7 +17,7 @@
## Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
## 02110-1301, USA.
##
-## $Id: Makefile.am 11910 2014-03-21 10:31:07Z micael $
+## $Id: Makefile.am 11911 2014-03-21 10:31:07Z micael $
ACLOCAL_AMFLAGS = -I m4
SUBDIRS = build src testsuite
diff -Nru libxc-2.1.0/NEWS libxc-2.1.1/NEWS
--- libxc-2.1.0/NEWS 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/NEWS 2014-10-30 09:08:18.000000000 +0100
@@ -1,3 +1,6 @@
+*) 2014/10/30 - release of libxc-2.2.1
+*) 2014/10/30 - release of libxc-2.1.1
+*) 2014/03/21 - release of libxc-2.2.0
*) 2014/03/21 - release of libxc-2.1.0
*) 2014/02/18 - release of libxc-2.0.3
*) 2013/07/10 - release of libxc-2.0.2
diff -Nru libxc-2.1.0/PACKAGING libxc-2.1.1/PACKAGING
--- libxc-2.1.0/PACKAGING 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/PACKAGING 2014-10-30 09:08:18.000000000 +0100
@@ -5,6 +5,9 @@
None
New releases:
+ 2014/10/30 Version 2.2.1
+ 2014/10/30 Version 2.1.1
+ 2014/03/21 Version 2.2.0
2014/03/21 Version 2.1.0
2014/02/18 Version 2.0.3
2013/07/10 Version 2.0.2
diff -Nru libxc-2.1.0/src/gga_x_sogga11.c libxc-2.1.1/src/gga_x_sogga11.c
--- libxc-2.1.0/src/gga_x_sogga11.c 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/src/gga_x_sogga11.c 2014-10-30 09:08:18.000000000 +0100
@@ -50,11 +50,11 @@
const FLOAT alpha = mu*X2S*X2S/kappa;
const FLOAT aa[][6] = {
{0.50000, -2.95535, 15.7974, -91.1804, 96.2030, 0.18683}, /* SOGGA11 */
- {0.50000, 5.37406, -5.94160, 12.7962, -18.8521, 8.78551} /* SOGGA11-X */
+ {0.29925, 3.21638, -3.55605, 7.65852, -11.2830, 5.25813} /* SOGGA11-X. Values from authors' implementation (MFM 1.8), not original paper! */
};
const FLOAT bb[][6] = {
{0.50000, 3.50743, -12.9523, 49.7870, -33.2545, -11.1396}, /* SOGGA11 */
- {0.50000, -4.82197, 5.40713, -4.10014, -6.27393, 6.62678} /* SOGGA11-X */
+ {0.29925, -2.88595, 3.23617, -2.45393, -3.75495, 3.96613} /* SOGGA11-X. Values from authors' implementation (MFM 1.8), not original paper! */
};
FLOAT f0, df0, d2f0, d3f0, den0, den1, t0, dt0, d2t0, d3t0, t1, dt1, d2t1, d3t1, f1, df1, d2f1, d3f1;
diff -Nru libxc-2.1.0/src/hyb_gga_xc_cam_b3lyp.c libxc-2.1.1/src/hyb_gga_xc_cam_b3lyp.c
--- libxc-2.1.0/src/hyb_gga_xc_cam_b3lyp.c 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/src/hyb_gga_xc_cam_b3lyp.c 2014-10-30 09:08:19.000000000 +0100
@@ -33,19 +33,24 @@
switch(p->info->number){
case XC_HYB_GGA_XC_CAM_B3LYP:
+ /* N.B. The notation used in Yanai et al uses a different
+ convention for alpha and beta. In libxc, alpha is the weight
+ for HF exchange, which in Yanai et al is alpha+beta.
+ */
p->cam_omega = 0.33;
- p->cam_alpha = 0.19;
- p->cam_beta = 0.46;
+ p->cam_alpha = 0.65;
+ p->cam_beta =-0.46;
break;
case XC_HYB_GGA_XC_TUNED_CAM_B3LYP:
+ /* The same note applies here. */
p->cam_omega = 0.150;
- p->cam_alpha = 0.0799;
- p->cam_beta = 0.9201;
+ p->cam_alpha = 1.0000;
+ p->cam_beta =-0.9201;
break;
}
- funcs_coef[0] = 1.0 - p->cam_alpha - p->cam_beta;
- funcs_coef[1] = p->cam_beta;
+ funcs_coef[0] = 1.0 - p->cam_alpha;
+ funcs_coef[1] = -p->cam_beta;
funcs_coef[2] = 1.0 - ac;
funcs_coef[3] = ac;
diff -Nru libxc-2.1.0/src/libxc.f90 libxc-2.1.1/src/libxc.f90
diff -Nru libxc-2.1.0/src/libxc_funcs.f90 libxc-2.1.1/src/libxc_funcs.f90
diff -Nru libxc-2.1.0/src/Makefile.am libxc-2.1.1/src/Makefile.am
--- libxc-2.1.0/src/Makefile.am 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/src/Makefile.am 2014-10-30 09:08:19.000000000 +0100
@@ -22,8 +22,8 @@
bin_PROGRAMS = xc-info
xc_info_SOURCES = xc-info.c
-xc_info_LDFLAGS = -lm
-xc_info_LDADD = libxc.la
+xc_info_LDADD = libxc.la -lm
+xc_info_LDFLAGS =
lib_LTLIBRARIES = libxc.la
@@ -65,7 +65,8 @@
endif
if COMPILE_FORTRAN
- libxc_la_SOURCES += xc_f.c libxc_funcs.f90 libxc.f90
+ libxc_la_SOURCES += xc_f.c
+ nodist_libxc_la_SOURCES = libxc_funcs.f90 libxc.f90
if COMPILE_SINGLE
nodist_libxc_la_SOURCES += xc_f_s.c libxc_s.f90
endif
@@ -115,6 +116,12 @@
if COMPILE_SINGLE
if F90_MOD_UPPERCASE
+ LIBSFUNCMOD = LIBXC_S_FUNCS_M.@ax_cv_f90_modext@
+else
+ LIBSFUNCMOD = libxc_s_funcs_m.@ax_cv_f90_modext@
+endif
+
+if F90_MOD_UPPERCASE
XCLIBMODS_S = XC_S_F90_LIB_M.@ax_cv_f90_modext@ XC_S_F90_TYPES_M.@ax_cv_f90_modext@
else
XCLIBMODS_S = xc_s_f90_lib_m.@ax_cv_f90_modext@ xc_s_f90_types_m.@ax_cv_f90_modext@
@@ -135,7 +142,14 @@
xc_funcs.h libxc_funcs.f90 funcs_lda.c funcs_gga.c funcs_hyb_gga.c funcs_mgga.c funcs_hyb_mgga.c funcs_key.c: get_funcs.pl
$(srcdir)/get_funcs.pl $(srcdir) $(top_builddir)
-$(LIBFUNCMOD) libxc_funcs.o : libxc_funcs.f90
+LTPREF = $(subst special_functions.lo,,$(firstword $(am_libxc_la_OBJECTS)))
+# Surprisingly, libtool/automake do not seem to provide a macro or variable for what the object names will be,
+# so we have to extract it ourselves. LTPREF=libxc_la-, or blank for older libtool/automake versions.
+# Produces these warnings on some systems. Does not seem to matter.
+#src/Makefile.am:140: subst special_functions.lo,,$(firstword $(am_libxc_la_OBJECTS: non-POSIX variable name
+#src/Makefile.am:140: (probably a GNU make extension)
+
+$(LIBFUNCMOD) $(LIBSFUNCMOD): $(LTPREF)libxc_funcs.lo
libxc.f90 : libxc_master.F90
@FCCPP@ @CPPFLAGS@ $(AM_CPPFLAGS) $(srcdir)/libxc_master.F90 > $(top_builddir)/src/libxc.f90
@@ -150,11 +164,8 @@
mv -f $(top_builddir)/src/libxc_s.f91 $(top_builddir)/src/libxc_s.f90; \
fi
-$(LTPREF)libxc.lo : $(LTPREF)libxc.o
-$(LTPREF)libxc_s.lo: $(LTPREF)libxc_s.o
-
-$(LTPREF)libxc.o : $(LIBFUNCMOD)
-$(LTPREF)libxc_s.o : $(LIBFUNCMOD)
+$(LTPREF)libxc.lo $(LTPREF)libxc.o : $(LIBFUNCMOD)
+$(LTPREF)libxc_s.lo $(LTPREF)libxc_s.o : $(LIBSFUNCMOD)
$(XCLIBMODS) : $(LTPREF)libxc.lo
$(XCLIBMODS_S) : $(LTPREF)libxc_s.lo
diff -Nru libxc-2.1.0/src/Makefile.in libxc-2.1.1/src/Makefile.in
diff -Nru libxc-2.1.0/src/mgga.c libxc-2.1.1/src/mgga.c
--- libxc-2.1.0/src/mgga.c 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/src/mgga.c 2014-10-30 09:08:19.000000000 +0100
@@ -39,6 +39,7 @@
func->n_func_aux = 0;
func->func_aux = NULL;
func->mix_coef = NULL;
+ func->cam_omega = func->cam_alpha = func->cam_beta = 0.0;
/* initialize spin counters */
func->n_zk = 1;
diff -Nru libxc-2.1.0/src/mgga_x_m08.c libxc-2.1.1/src/mgga_x_m08.c
--- libxc-2.1.0/src/mgga_x_m08.c 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/src/mgga_x_m08.c 2014-10-30 09:08:19.000000000 +0100
@@ -251,7 +251,7 @@
XC_HYB_MGGA_X_M11,
XC_EXCHANGE,
"M11 functional of Minnesota",
- XC_FAMILY_MGGA,
+ XC_FAMILY_HYB_MGGA,
"R Peverati, and DG Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011)",
XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC,
1e-32, 1e-32, 1e-32, 1e-32,
diff -Nru libxc-2.1.0/src/util.h libxc-2.1.1/src/util.h
--- libxc-2.1.0/src/util.h 2014-03-21 11:37:21.000000000 +0100
+++ libxc-2.1.1/src/util.h 2014-10-30 09:08:19.000000000 +0100
@@ -219,6 +219,7 @@
void XC(gga_c_pw91_func)(const XC(func_type) *p, XC(gga_work_c_t) *r);
void XC(gga_c_pbe_func) (const XC(func_type) *p, XC(gga_work_c_t) *r);
+void XC(gga_c_q2d_func) (const XC(func_type) *p, XC(gga_work_c_t) *r);
/* meta GGAs */
typedef struct XC(mgga_work_x_t) {
diff -Nru libxc-2.1.0/xc_version.h libxc-2.1.1/xc_version.h
--- libxc-2.1.0/xc_version.h 2014-03-21 11:38:56.000000000 +0100
+++ libxc-2.1.1/xc_version.h 2014-10-30 09:10:18.000000000 +0100
@@ -23,7 +23,7 @@
extern "C" {
#endif
-#define XC_VERSION "2.1.0"
+#define XC_VERSION "2.1.1"
#define XC_MAJOR_VERSION 2
#define XC_MINOR_VERSION 1
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