2010-11-02 [r529-532]  micael:

	* doc/ape.texi, configure.ac: *) Changing version number to 1.1.

	* src/states.F90, src/mtm_equations.F90 (removed), src/Makefile.am,
	  src/mtm.F90 (removed): *) Removed modified TM scheme from 1.1.x
	  branch, as it is not working.

	* src/parser_symbols.F90: *) Removed options not present in version
	  1.0 of libxc.

	* Makefile.am, Makefile.am: *) Added "build" directory to the
	  subdirs list.

2010-11-02 [r524-528]  micael:

	* sample/Si/Si, src/mtm_equations.F90,
	  src/wave_equations_integrator.F90, sample/Na/Na, sample/Cu/Cu.tm,
	  sample/Au/Au.ae, src/mtm.F90, doc/ape.texi, sample/Cu/Cu.ae,
	  sample/Ti/Ti.mrpp, src/parser_symbols.F90, sample/Ti/Ti.tm,
	  src/odeint.c, src/wave_equations_derivs.F90, sample/Cd/Cd,
	  sample/Ti/Ti.ae, src/xc.F90: *) Created 1.1.x branch.

	* src/xc.F90: *) A message is printed if the relativistic version
	  of xLDA is used.

	* src/wave_equations_derivs.F90: *) Missing changes from commit
	  #524.

	* sample/Cd/Cd, sample/Na/Na, sample/Ti/Ti.ae, sample/Cu/Cu.tm,
	  sample/Au/Au.ae, doc/ape.texi, sample/Cu/Cu.ae,
	  sample/Ti/Ti.mrpp, sample/Si/Si, sample/Ti/Ti.tm: *) Updated
	  documentation and sample files.

	* src/odeint.c, src/wave_equations_integrator.F90: *) Simplified
	  the ODE solver part by removing the calculation of the jacobian,
	  as it was only needed by one solver that was not used. *) Changed
	  the default value for MaxSteps.

2010-10-30 [r523]  fnog:

	* m4/compilation_info.m4 (added): One file missing from the server
	  restore...

2010-10-30 [r522]  fnog:

	* build/svn_release_number.sh (added), build/Makefile.am (added):
	  This files were not put back after the server corruption.

2010-10-30 [r521]  fnog:

	* libstring_f/configure.ac, src/utilities_c.c, libstring_f/AUTHORS:
	  Corrected some irrelevant typos.

2010-10-30 [r507-520]  fnog:

	* src/xc.F90: Syncing corrupted svn server..

	* src/wave_equations_derivs.F90: Syncing corrupted svn server..

	* src/states.F90: Syncing corrupted svn server..

	* src/scf.F90: Syncing corrupted svn server..

	* src/ps_generation.F90: Syncing corrupted svn server..

	* src/potentials.F90: Syncing corrupted svn server..

	* src/parser_symbols.F90: Syncing corrupted svn server..

	* src/mtm_equations.F90: Syncing corrupted svn server..

	* src/mtm.F90: Syncing corrupted svn server..

	* src/functionals.F90: Syncing corrupted svn server..

	* src/eigensolver.F90: Syncing corrupted svn server..

	* src/atom.F90: Syncing corrupted svn server..

	* src/ape.F90: Syncing corrupted svn server..

	* configure.ac: Syncing corrupted svn server..

2010-07-29 [r506]  micael:

	* src/mrpp.F90, src/tm.F90, src/hamann.F90, src/functionals.F90: *)
	  Replaced some spline_eval_integ calls by spline_integ.

2010-07-28 [r504-505]  micael:

	* src/xc.F90, src/functionals.F90: *) Becke-Johnson potential is
	  now shifted so that it goes to zero at infinity.

	* src/eigensolver.F90, src/potentials.F90: *) Added a function that
	  returns the maximum of a potential. *) Simplified the way how the
	  upper bound for the eigenvalues is determined.

2010-07-28 [r503]  micael:

	* src/states.F90: *) Implemented the calculation of the kinetic
	  energy density for the Dirac equation.

2010-06-27 [r502]  micael:

	* m4/libxc.m4, configure.ac: *) Pkgconfig is now used to determine
	  the libxc path.

2010-06-23 [r501]  micael:

	* src/Makefile.am, src/functionals.F90: *) Fixed linking with
	  libxc.

2010-05-16 [r499-500]  micael:

	* m4/libxc.m4 (added), libxc/src/gga_c_lm.c (removed),
	  libxc/src/gga_x_2d_b88.c (removed), libxc/src/lda_c_vwn.c
	  (removed), libxc/src/gga_c_p86.c (removed), libxc/src/gga.c
	  (removed), libxc/src/gga_x_optx.c (removed), libxc/src/lca.c
	  (removed), libxc/src/work_lda.c (removed), libxc/src/mgga_x_lta.c
	  (removed), libxc/testsuite/lda_c_pz.data (removed),
	  libxc/src/lda_c_rpa.c (removed), libxc/NEWS (removed),
	  libxc/src/gga_xc_b97.c (removed), libxc/src/gga_x_pbea.c
	  (removed), libxc/src/lda_c_2d_amgb.c (removed),
	  libxc/testsuite/xc-get_data.c (removed), libxc/src/lca_lch.c
	  (removed), libxc/src/gga_x_mpbe.c (removed),
	  libxc/src/Makefile.am (removed), configure.ac,
	  libxc/src/gga_x_b86_mgc.c (removed), libxc/src/lca_omc.c
	  (removed), libxc/src/mgga_x_m06l.c (removed),
	  libxc/testsuite/lda_c_pw.data (removed), libxc/m4/acx.m4
	  (removed), libxc/testsuite/gga_xc_hcth_93.data (removed),
	  libxc/src/work_mgga_x.c (removed), libxc/src/mix_func.c
	  (removed), libxc/src/hyb_gga_xc_b97.c (removed),
	  libxc/src/lda_x_1d.c (removed), libxc/src/lda_c_wigner.c
	  (removed), libxc/testsuite/gga_xc_edf1.data (removed),
	  libxc/testsuite/gga_xc_hcth_147.data (removed),
	  libxc/testsuite/lda_c_vwn.data (removed), libxc/src/mgga_c_tpss.c
	  (removed), libxc/src/hyb_gga_xc_pbeh.c (removed),
	  libxc/testsuite/Makefile.am (removed), libxc/src/gga_x_rpbe.c
	  (removed), libxc/testsuite/gga_x_b88.data (removed),
	  libxc/src/gga_x_bayesian.c (removed), Makefile.am,
	  libxc/src/xc_s.h (removed), libxc/src/mgga_x_br89.c (removed),
	  libxc/src/gga_x_b88.c (removed), libxc/src/hyb_gga_xc_b1wc.c
	  (removed), libxc/src/special_functions.c (removed),
	  libxc/testsuite/gga_xc_hcth_120.data (removed),
	  libxc/testsuite/gga_c_pw91.data (removed),
	  libxc/src/gga_x_2d_b86_mgc.c (removed), libxc/src/string_f.h
	  (removed), libxc/src/gga_c_pw91.c (removed),
	  libxc/testsuite/gga_xc_b97_1.data (removed),
	  libxc/src/gga_x_dk87.c (removed), libxc/src/gga_c_lyp.c
	  (removed), libxc/src/gga_xc_edf1.c (removed),
	  libxc/src/libxc_master.F90 (removed), libxc/m4/fc_integer.m4
	  (removed), libxc/m4/fcflags.m4 (removed), libxc/TODO (removed),
	  libxc/src/gga_x_2d_pbe.c (removed), libxc/src/lda.c (removed),
	  libxc/testsuite/gga_xc_b97.data (removed), libxc/src/gga_perdew.c
	  (removed), libxc/src/lda_c_2d_prm.c (removed),
	  libxc/src/lda_xc_teter93.c (removed), libxc/src/lda_c_pz.c
	  (removed), libxc/ChangeLog (removed), libxc/src/gga_c_am05.c
	  (removed), libxc/src/functionals.c (removed),
	  libxc/src/gga_x_2d_b86.c (removed), libxc/configure.ac (removed),
	  libxc/testsuite/hyb_gga_xc_b3lyp.data (removed),
	  libxc/src/gga_x_ft97.c (removed), libxc/Makefile.am (removed),
	  libxc/testsuite/gga_x_pbe.data (removed), libxc/src/lda_x_2d.c
	  (removed), libxc/DONE (removed), libxc/AUTHORS (removed),
	  libxc/testsuite/gga_c_lyp.data (removed), libxc/src/test.c
	  (removed), m4/f90_module_flag.m4 (added), libxc/README (removed),
	  libxc/testsuite/gga_c_p86.data (removed), libxc/src/lda_x.c
	  (removed), libxc/testsuite/gga_x_pw91.data (removed),
	  libxc/src/gga_xc_1w.c (removed), libxc/COPYING (removed),
	  libxc/src/gga_xc_lb.c (removed), libxc/src/lda_c_pw.c (removed),
	  libxc/src/gga_x_pw86.c (removed), libxc/src/gga_x_g96.c
	  (removed), libxc/src/gga_x_pbe.c (removed),
	  libxc/src/mgga_x_tpss.c (removed), libxc/src/hyb_gga_xc_o3lyp.c
	  (removed), libxc/src/gga_x_lg93.c (removed),
	  libxc/testsuite/lda_c_vwn_rpa.data (removed),
	  libxc/testsuite/gga_x_ft97_b.data (removed),
	  libxc/testsuite/xc-reference.pl (removed), libxc/src/gga_x_b86.c
	  (removed), libxc/src/xc_config.h (removed),
	  libxc/src/gga_x_pw91.c (removed),
	  libxc/testsuite/xc-run_testsuite (removed),
	  m4/ax_f90_module_flag.m4 (removed), libxc/src/mgga.c (removed),
	  libxc/testsuite/xc-consistency.c (removed),
	  libxc/src/work_gga_x_2d.c (removed), libxc/src/lda_c_1d_csc.c
	  (removed), libxc/src/gga_x_wc.c (removed),
	  libxc/src/work_mgga_c.c (removed), libxc/src/xc.h (removed),
	  libxc/testsuite/gga_c_pbe.data (removed),
	  libxc/testsuite/gga_xc_hcth_407.data (removed),
	  libxc/src/integrate.c (removed), libxc/src/lda_c_hl.c (removed),
	  libxc/src/gga_c_pbe.c (removed), libxc/src/work_gga_x.c
	  (removed), libxc/src/work_gga_becke.c (removed), libxc/INSTALL
	  (removed), libxc/src/hyb_gga_xc_b3lyp.c (removed),
	  libxc/src/get_funcs.pl (removed), libxc/src/gga_x_am05.c
	  (removed), libxc/src/mgga_xc_vsxc.c (removed), doc/ape.texi,
	  libxc/PACKAGING (removed), libxc/src/util.c (removed),
	  libxc/src/xc_f.c (removed), libxc/testsuite/lda_x.data (removed),
	  libxc/src/mgga_x_tau_hcth.c (removed), libxc/src/util.h
	  (removed), libxc/testsuite/gga_xc_b97_2.data (removed): *)
	  Removed libxc from APE.

	* src/hartree.F90, src/xc.F90, src/scf.F90, src/Makefile.am,
	  src/ps_generation.F90, src/atom.F90, src/functionals.F90: *)
	  Cleaned the ADSIC routine and moved it to the functionals module.

2010-05-12 [r498]  micael:

	* src/functionals.F90: This line should not have been commited.

2010-05-12 [r497]  micael:

	* src/xc.F90, src/scf.F90, src/ps_generation.F90, doc/ape.texi,
	  src/atom.F90, src/parser_symbols.F90, src/functionals.F90: *)
	  Fixed a couple of bugs. *) Implemented the Tran and Blaha
	  functional.

2010-03-02 [r495]  micael:

	* src/xc.F90, src/ps_generation.F90, doc/ape.texi: Simplified the
	  input for the non-linear core-corrections.

2010-03-02 [r494]  micael:

	* doc/ape.texi: *) Documented Vanderbilt local component.

2010-03-02 [r493]  micael:

	* src/atom.F90: This fixes the problem with the Vanderbilt local
	  component.

2010-03-01 [r490-492]  micael:

	* src/ps_generation.F90, src/states.F90: *) Improved the output
	  during the pseudopotential generation. *) The position of the
	  wavefunction nodes was not always correct.

	* libstring_f/Makefile.am: This change was missing from the
	  previous commit.

	* liboct_parser/Makefile.am, libxc/src/Makefile.am,
	  build/ape.spec.in, libxc/INSTALL, Makefile.am: With these changes
	  'make rpm' now works correctly.

2010-03-01 [r489]  micael:

	* sample/Cu/Cu.mrpp: *) Sample file for Cu was wrong.

2010-02-17 [r488]  fnog:

	* src/xc.F90, src/parser_symbols.F90: Average Density Self
	  Interaction Correction is now implemented. Use with
	  'XCCorrections=adsic'.

2009-12-02 [r486-487]  micael:

	* libxc/src/gga.c: This file was commited by mistake.

	* libxc/src/work_mgga_x.c: Fixed the kinetic energy density
	  threshold for the MGGA.

2009-12-02 [r485]  micael:

	* libxc/src/gga_x_2d_b86.c (added), libxc/src/gga_x_2d_b88.c
	  (added), libxc/src/gga_x_2d_pbe.c (added): I forgot to add this
	  files in the previous commit.

2009-12-02 [r484]  micael:

	* libxc/src/gga_c_pbe.c, src/scf.F90, libxc/src/work_gga_x.c,
	  libxc/src/gga_xc_edf1.c, libxc/src/gga_c_lm.c,
	  libxc/src/Makefile.am, libxc/src/gga.c, src/functionals.F90,
	  libxc/src/lda.c, libxc/src/gga_perdew.c, libxc/src/gga_x_b86.c,
	  libxc/src/gga_xc_lb.c, libxc/src/gga_x_b88.c,
	  libxc/src/gga_x_pbe.c, libxc/src/util.c, src/parser_symbols.F90,
	  libxc/src/xc.h, libxc/src/gga_x_2d_b86_mgc.c,
	  libxc/src/gga_c_pw91.c, libxc/src/util.h: *) Updated libxc *)
	  More improvements to the debug mode *) Fixed the GGA potential
	  when the density is smaller than the threshold.

2009-12-02 [r483]  micael:

	* src/scf.F90, src/eigensolver.F90, src/hamann.F90, src/ape.F90,
	  src/wave_equations_integrator.F90: Some improvements to the debug
	  mode.

2009-12-02 [r482]  micael:

	* src/states.F90: *) Now also the gradient and the laplacian of the
	  density are writen to the density file. *) The kinetic energy
	  density is now aslo writen to a file.

2009-12-02 [r481]  micael:

	* src/xc.F90, src/atom.F90, src/states.F90, src/functionals.F90: *)
	  The output of the density and of the xc potential when running
	  spin-polarized calculations were not consitent with the output of
	  the other quantities: both spin-up and spin-down quantitites were
	  writen to the same file, while in the other cases two different
	  files were writen. *) The output of the density is now done in
	  the states module. *) Some cleaning.

2009-12-01 [r480]  micael:

	* src/states.F90: Corrected the calculation of the laplacian and
	  gradient of the density.

2009-12-01 [r479]  micael:

	* src/ps_generation.F90: Now the KB localization radii are printed
	  to the screen and info file.

2009-11-17 [r478]  micael:

	* src/potentials.F90: Fixed potential_debug routine.

2009-11-17 [r477]  micael:

	* src/Makefile.am: Some changes so that the code can compile in
	  systems where the filenames are case insensitive.

2009-11-16 [r476]  micael:

	* libxc/src/gga_xc_xlyp.c (removed), libxc/src/lda_x.c,
	  libxc/src/xc_f.c, libxc/src/hyb_gga.c (removed),
	  testsuite/03-Au.test: *) Syncing libxc. *) The changes to libxc
	  include a bugfix to the relativistic correction of the LDA
	  exchange that implied the update of one of the tests.

2009-11-16 [r475]  micael:

	* src/wave_equations_integrator.F90: Improved the asymptotic
	  expansion when r->0 for the scalar-relativistic equation and for
	  Dirac's equation.

2009-11-06 [r474]  micael:

	* libxc/src/gga_xc_lb.c, libxc/src/lda_x.c,
	  libxc/src/libxc_master.F90, libxc/src/gga.c, libxc/src/xc.h,
	  libxc/src/xc_f.c, src/functionals.F90, libxc/src/util.h,
	  testsuite/03-Au.test: The relativitic corrections to the LDA
	  exchange functional are now working again.

2009-11-06 [r473]  micael:

	* libxc/src/gga_c_lyp.c, libxc/src/functionals.c,
	  libxc/src/gga_xc_edf1.c, libxc/src/libxc_master.F90,
	  libxc/src/hyb_gga_xc_pbeh.c, libxc/src/Makefile.am,
	  libxc/src/gga.c, libxc/src/gga_xc_1w.c,
	  libxc/src/hyb_gga_xc_b3lyp.c, libxc/src/gga_xc_lb.c,
	  libxc/src/lda_c_2d_prm.c, libxc/src/mgga_x_br89.c,
	  libxc/src/gga_x_b88.c, libxc/src/hyb_gga_xc_b1wc.c,
	  libxc/src/mix_func.c, libxc/testsuite/xc-consistency.c,
	  libxc/src/hyb_gga_xc_b97.c, libxc/src/work_gga_x_2d.c,
	  libxc/src/xc_f.c, libxc/src/xc.h, libxc/src/gga_x_2d_b86_mgc.c,
	  libxc/src/hyb_gga_xc_o3lyp.c, libxc/testsuite/xc-get_data.c,
	  libxc/src/util.h: Syncing libxc.

2009-11-04 [r471]  micael:

	* src/ps_io.F90: Fixed UPF format, which was not properly
	  implemented.

2009-11-04 [r469-470]  micael:

	* src/ps_io.F90: Minor corrections to the UPF format related to the
	  case where there are no KB projectors and to the case where the
	  xc functional is unknown.

	* src/atom.F90, src/states.F90: Added some density moments to the
	  output of the all-electron calculations.

2009-10-26 [r468]  micael:

	* src/states.F90: *) Bug fix: the calculation of the laplacian was
	  not done in the correct way.

2009-10-26 [r467]  micael:

	* src/splines.F90, src/states.F90: *) The routines that compute the
	  first and second derivatives of a function using splines are now
	  functions. This simplifies a bit the code.

2009-10-26 [r466]  micael:

	* src/xc.F90, libxc/src/mgga_x_br89.c, src/states.F90,
	  src/functionals.F90: *) The calculation of the gradient/laplacian
	  of the density is now done in the states module and is calculated
	  as the sum over the gradient/laplacian of the density of each
	  state. *) Couple of bug fixes.

2009-10-09 [r465]  micael:

	* libxc/src/gga_xc_lb.c, libxc/src/mgga_x_br89.c, libxc/src/mgga.c,
	  libxc/src/xc.h, libxc/src/xc_f.c, src/functionals.F90: *)
	  Corrected some bugs in libxc.

2009-10-08 [r464]  micael:

	* libxc/src/functionals.c, libxc/src/mgga_c_tpss.c,
	  libxc/src/gga_c_lm.c, libxc/configure.ac, libxc/src/lda_c_vwn.c,
	  libxc/src/gga_c_p86.c, libxc/src/gga.c, libxc/src/mgga_x_br89.c,
	  libxc/src/gga_xc_b97.c, libxc/testsuite/xc-consistency.c,
	  libxc/src/mgga.c, libxc/src/lda_c_1d_csc.c, libxc/src/xc.h,
	  libxc/src/work_mgga_c.c, libxc/src/gga_c_pw91.c,
	  libxc/testsuite/xc-get_data.c, libxc/src/gga_c_lyp.c,
	  libxc/src/gga_c_pbe.c, libxc/src/lda_x.c,
	  libxc/src/libxc_master.F90, libxc/src/work_gga_becke.c,
	  libxc/src/mgga_x_m06l.c, src/functionals.F90, libxc/src/lda.c,
	  libxc/src/gga_perdew.c, libxc/src/gga_xc_lb.c,
	  libxc/src/lda_c_2d_prm.c, libxc/src/mgga_xc_vsxc.c,
	  libxc/src/lda_x_1d.c, libxc/src/xc_f.c, libxc/src/util.h,
	  libxc/src/gga_c_am05.c: *) Updated to the latest version of
	  libxc.

2009-10-08 [r463]  micael:

	* src/xc.F90, src/functionals.F90: *) Corrected the calculation of
	  the laplacian of the density. *) Now the exchange and correlation
	  potentials are written separatedly to a file.

2009-10-08 [r462]  micael:

	* src/wave_equations_integrator.F90: *) The boundary conditions
	  close to the origin for the Schrodinger equation were not
	  accurate for l=0. I took the opportunity to improve them for all
	  values of l.

2009-10-08 [r459-461]  micael:

	* src/atom.F90: *) Some cleaning in the atom module.

	* src/Makefile.am: *) Fixed some dependencies in the Makefile.

	* src/splines.F90: *) Added a couple of routines that return the
	  first and second derivatives of a function at all points in the
	  mesh.

2009-09-25 [r457-458]  micael:

	* doc/ape.texi: *) Updated documentation to match some changes in
	  the code.

	* src/states.F90: *) Corrected the calculation of the kinetic
	  energy density in spherical coordinates.

2009-09-23 [r456]  micael:

	* libxc/src/functionals.c, libxc/src/gga_c_lm.c,
	  libxc/configure.ac, libxc/src/lda_c_vwn.c, libxc/src/gga_c_p86.c,
	  libxc/src/gga_x_ft97.c, libxc/src/gga.c, libxc/src/gga_x_optx.c,
	  libxc/src/lda_c_xalpha.c (removed), libxc/src/lca.c,
	  libxc/Makefile.am, libxc/src/work_lda.c, libxc/src/mgga_x_lta.c,
	  libxc/NEWS, libxc/src/gga_xc_xlyp.c, libxc/src/lda_c_rpa.c,
	  libxc/src/gga_xc_b97.c, libxc/src/lda_x_2d.c (added),
	  libxc/src/gga_x_pbea.c, libxc/AUTHORS, libxc/src/lda_c_2d_amgb.c,
	  libxc/DONE, src/parser_symbols.F90, libxc/src/test.c,
	  libxc/testsuite/xc-get_data.c, libxc/src/lca_lch.c, libxc/README,
	  libxc/src/lda_x.c, libxc/src/gga_x_mpbe.c, libxc/src/Makefile.am,
	  libxc/src/gga_x_b86_mgc.c, libxc/src/lca_omc.c,
	  libxc/src/gga_xc_1w.c, src/functionals.F90,
	  libxc/src/mgga_x_m06l.c, libxc/m4/acx.m4,
	  libxc/src/work_mgga_x.c, libxc/src/gga_xc_lb.c,
	  libxc/src/mix_func.c, libxc/src/lda_c_pw.c,
	  libxc/src/gga_x_pw86.c, libxc/src/gga_x_g96.c,
	  libxc/src/mgga_x_tpss.c, libxc/src/gga_x_pbe.c,
	  libxc/src/lda_x_1d.c (added), libxc/src/hyb_gga_xc_b97.c,
	  libxc/src/lda_c_wigner.c, libxc/src/hyb_gga_xc_o3lyp.c,
	  libxc/src/gga_x_lg93.c, libxc/src/mgga_c_tpss.c,
	  libxc/src/work_lda_1d.c (removed), libxc/src/hyb_gga_xc_pbeh.c,
	  libxc/testsuite/Makefile.am, libxc/src/gga_x_rpbe.c,
	  libxc/src/gga_x_bayesian.c, libxc/testsuite/xc-reference.pl,
	  libxc/src/xc_s.h, libxc/src/xc_config.h, libxc/src/gga_x_b86.c,
	  libxc/src/gga_x_pw91.c, libxc/src/hyb_gga_xc_b1wc.c,
	  libxc/src/gga_x_b88.c, libxc/src/mgga_x_br89.c (added),
	  libxc/testsuite/xc-run_testsuite, libxc/src/special_functions.c,
	  libxc/testsuite/xc-consistency.c, libxc/src/mgga.c,
	  libxc/src/work_gga_x_2d.c, libxc/src/gga_x_wc.c,
	  libxc/src/lda_c_1d_csc.c, libxc/src/xc.h,
	  libxc/src/gga_x_2d_b86_mgc.c, libxc/src/work_mgga_c.c,
	  libxc/src/string_f.h, libxc/src/gga_c_pw91.c,
	  libxc/src/gga_x_dk87.c, libxc/src/integrate.c (added),
	  libxc/src/gga_c_lyp.c, libxc/src/lda_c_hl.c,
	  libxc/src/gga_c_pbe.c, libxc/src/work_gga_x.c,
	  libxc/src/gga_xc_edf1.c, libxc/src/libxc_master.F90,
	  libxc/src/work_gga_becke.c, libxc/m4/fcflags.m4,
	  libxc/m4/fc_integer.m4 (added), libxc/TODO, libxc/INSTALL,
	  libxc/src/lda.c, libxc/src/hyb_gga.c,
	  libxc/src/hyb_gga_xc_b3lyp.c, libxc/src/gga_perdew.c,
	  libxc/src/lda_c_2d_prm.c, libxc/src/get_funcs.pl,
	  libxc/src/gga_x_am05.c, libxc/src/mgga_xc_vsxc.c,
	  libxc/src/lda_xc_teter93.c, libxc/src/lda_c_pz.c, libxc/PACKAGING
	  (added), libxc/src/util.c, libxc/ChangeLog, libxc/src/xc_f.c,
	  libxc/src/mgga_x_tau_hcth.c, libxc/src/gga_c_am05.c,
	  libxc/src/util.h: *) Updated the code to the latest version of
	  libxc.

2009-09-23 [r455]  micael:

	* src/hartree.F90, src/xc.F90, src/scf.F90, src/Makefile.am,
	  src/ps_generation.F90, src/atom.F90, src/states.F90,
	  src/functionals.F90: *) Some more work related to the
	  implementation of OEP method.

2009-08-30 [r454]  fnog:

	* src/ps_generation.F90: ps_gen was declared as intent(in) in
	  ps_generate and should be declared as intent(inout).

2009-07-23 [r453]  micael:

	* src/run_ape.F90, src/atom.F90, src/states.F90: When testing a
	  pseudopotential it is now possible to do the following: *) Solve
	  the KS equations for the pseudopotential with different
	  occupancies for the orbitals than the ones used to generate the
	  pseudopotential. *) To use different all-electron data than the
	  one that was used to generate the pseudopotential.

2009-07-22 [r452]  micael:

	* src/run_ape.F90, src/scf.F90, src/Makefile.am, src/mesh.F90,
	  src/ps_generation.F90 (added), src/atom.F90, src/output.F90,
	  src/ps_atom.F90 (removed), src/eigensolver.F90, src/states.F90,
	  src/parser_symbols.F90: *) Now the pseudo-atom is stored in the
	  same data structure as the all-electron atom. This means the
	  ps_atom module is gone. Is content was moved to the atom module
	  and to a new module that deals only with the generation of
	  pseudopotentials. *) Created an eigensolver data type. *) Cleaned
	  a bit the output to the screen. *) The KB files now go to their
	  own directory.

2009-07-21 [r451]  micael:

	* src/ps_atom.F90, src/states.F90: *) The core density is now
	  calculated when needed instead of being stored at the begining of
	  the PP generation run.

2009-07-21 [r450]  micael:

	* src/potentials.F90, src/ps_atom.F90: *) The output of the
	  screening is now done in the potentials module using the routine
	  that already exists.

2009-07-21 [r449]  micael:

	* src/ps_atom.F90: *) Bug fixed: the local component of the KB
	  projectors was not correct. *) Added a couple of sanity checks.

2009-07-21 [r448]  micael:

	* src/run_ape.F90, src/ps_atom.F90, src/states.F90,
	  src/parser_symbols.F90: *) It is now possible to select which
	  tests should be performed when testing the pseudopotentials *)
	  One can now solve the Kohn-Sham equation for the pseudopotentials
	  before testing them. This SCF procedure can be done with a
	  different wave-equation than the one used to generate the
	  pseudopotentials.

2009-07-21 [r447]  micael:

	* src/ps_io.F90, sample/Cd/Cd, src/Makefile.am,
	  testsuite/03-Au.02-tm.inp, testsuite/01-Li.01-ae_pp.inp,
	  src/pseudostates.F90 (removed), sample/Si/Si, sample/Cu/Cu.mrpp,
	  sample/Na/Na, src/run_ape.F90, sample/Cu/Cu.tm, src/atom.F90,
	  testsuite/03-Au.03-rtm.inp, src/ps_atom.F90, sample/Ti/Ti.mrpp,
	  src/states.F90, sample/Ti/Ti.tm, sample/Au/Au.rtm: *) The
	  pseudostates module is gone. It's content was moved mainly to the
	  ps_atom module. *) Changed the format of the PPComponents block:
	  it is not possible anymore to specify different core radii for
	  spin-up and spin-down and the main quantum number is now
	  required. *) Now the code stops for an unknown PP file format.

2009-07-17 [r446]  micael:

	* src/potentials.F90, src/ps_atom.F90, src/pseudostates.F90,
	  src/states.F90, src/kb_projectors.F90: *) The KB projectors are
	  now handle by the kb_projectors module.

2009-07-16 [r445]  micael:

	* src/ps_io.F90, src/xc.F90, src/Makefile.am,
	  src/sl_potentials.F90, src/potentials.F90, src/ps_atom.F90,
	  src/pseudostates.F90, src/states.F90, src/parser_symbols.F90,
	  testsuite/03-Au.test: *) Changed the way how the output of the
	  pseudopotentials is done. Now ps_io includes a container. This
	  container is filled with the necessary information in the
	  relevant places in the code. This means ps_io is now a low level
	  module and is more independent from the rest of the code. This
	  serves two purposes: it will make the next changes to be
	  introduced easier and it is the first step to be able to read
	  pseudopotentials generated from other codes. *) Fixed several
	  small errors in the output of the pseudopotentials. *) The code
	  is more strict to what kind of pseudopotentials are allowed for
	  each PP format. *) PPRelativisticMode is gone, as it is not
	  really necessary and was making the code complicated in many
	  places.

2009-07-10 [r443-444]  micael:

	* testsuite/01-Li.test, testsuite/02-Cr.test: *) Updated the
	  testsuite, as the name of some files changed.

	* src/ps_io.F90, src/Makefile.am, src/mrpp.F90,
	  src/loc_potentials.F90 (added), src/tm.F90, src/sl_potentials.F90
	  (added), src/potentials.F90, src/eigensolver.F90,
	  src/pseudostates.F90, src/quantum_numbers.F90 (added),
	  src/mtm_equations.F90, src/wave_equations_integrator.F90,
	  src/wave_equations.F90, src/mtm.F90, src/atom.F90,
	  src/hamann.F90, src/ps_atom.F90, src/states.F90,
	  src/wave_equations_derivs.F90, src/kb_projectors.F90 (added),
	  src/mrpp_equations.F90, src/tm_equations.F90: *) Separated the
	  potentials into three types: local, semi-local and KB projectors.
	  Each one has its own new module, but the KB projectors one is not
	  yet used (the KB projectors are still handled in the pseudostates
	  module). *) The quantum numbers now have there own module.

2009-07-08 [r442]  micael:

	* src/ps_io.F90: *) Removed some duplicated code.

2009-07-08 [r441]  micael:

	* src/ps_io.F90, src/scf.F90, src/Makefile.am, src/mrpp.F90,
	  src/tm.F90, src/eigensolver.F90, src/potentials.F90,
	  src/pseudostates.F90, src/mtm_equations.F90,
	  src/wave_equations_integrator.F90, src/wave_equations.F90,
	  src/mtm.F90, src/atom.F90, src/ps_atom.F90, src/hamann.F90,
	  src/states.F90, src/parser_symbols.F90,
	  src/wave_equations_derivs.F90, src/mrpp_equations.F90,
	  testsuite/03-Au.test, src/tm_equations.F90: *) Now all the
	  l-components of the pseudopotential are stored in a single
	  potential data structure.

2009-07-07 [r440]  micael:

	* src/ps_io.F90, src/mrpp.F90, src/tm.F90, src/potentials.F90,
	  src/pseudostates.F90, src/mtm_equations.F90, src/mtm.F90,
	  src/atom.F90, src/ps_atom.F90, src/hamann.F90, src/states.F90,
	  src/parser_symbols.F90, testsuite/01-Li.test,
	  testsuite/02-Cr.test, src/mrpp_equations.F90,
	  testsuite/03-Au.test, src/tm_equations.F90: *) The
	  pseudopotentials now include Vhxc in the same way as the
	  all-electron potentials. *) Moved the output of the potentials to
	  the potentials module.

2009-07-06 [r439]  micael:

	* src/Makefile.am, src/atom.F90, src/potentials.F90,
	  src/pseudostates.F90, src/ps_potentials.F90 (removed),
	  src/ae_potentials.F90 (removed): *) Merged ae_potentials and
	  ps_potentials modules into the potentials module. This is the
	  first step to treat the Hartree and XC potentials when having a
	  pseudopotential in a similar way as when having all-electron
	  potentials.

2009-07-06 [r438]  micael:

	* src/pseudostates.F90, src/states.F90: *) Moved some information
	  about the wave-functions from the pseudostates module the the
	  states one, where they belong.

2009-07-03 [r437]  micael:

	* src/pseudostates.F90: *) Small bug fixed.

2009-07-03 [r436]  micael:

	* src/scf.F90, src/pseudostates.F90, src/states.F90: *) Changed the
	  state_eigensolve routine so that it can also be used to update
	  the wavefunctions using a given potential and energy. *) Most of
	  the work related to the calculation of the dipole matrix elements
	  is now done in the pseudostates module. *) Removed some more
	  direct accesses to the components of the states data structure.

2009-07-03 [r435]  micael:

	* src/ps_io.F90, src/wave_equations.F90, src/scf.F90, src/atom.F90,
	  src/ps_atom.F90, src/pseudostates.F90, src/states.F90: *) Changed
	  the names of the routines and data types in the states module to
	  make them consistent with the name of the module. *) Reduced the
	  number of places outside the states module where the components
	  of the states data type are accessed.

2009-07-03 [r434]  micael:

	* doc/ape.texi, src/atom.F90, src/states.F90: *) The Orbitals block
	  is now read in the atom module. *) Simplified the format of the
	  Orbitals block by removing the possibility to specify the j
	  quantum number. In fact, the user should not be able to set the
	  occupancies for j=l+1/2 and j=l-1/2 orbitals, otherwise the
	  spherical symmetry may not be ensured.

2009-07-02 [r433]  micael:

	* src/atom.F90, src/pseudostates.F90, src/states.F90: *) The states
	  module now includes routines to nullify, initialize, and copy a
	  single orbital.

2009-07-02 [r432]  micael:

	* src/ps_atom.F90, src/pseudostates.F90: *) The output of local
	  component of the KB projectors is now done in a dedicated
	  subroutine.

2009-07-02 [r431]  micael:

	* src/run_ape.F90, src/ps_atom.F90, src/pseudostates.F90,
	  src/states.F90: *) Implemented a new test for the
	  pseudopotentials. This test consists in comparing the dipole
	  matrix elements between pairs of pseudo-states with the
	  corresponding all-electron ones.

2009-06-30 [r430]  micael:

	* libxc, libstring_f, libxc/src, libxc/testsuite: *) Updated the
	  svn:ignore propertie in some directories.

2009-06-30 [r429]  micael:

	* src/ps_io.F90: *) Samll bug fixed in the output of the non-linear
	  core-corrections.

2009-06-23 [r428]  micael:

	* src/ps_io.F90: *) A spline_null was missing when writing the
	  non-linear core-corrections in some formats.

2009-06-22 [r427]  micael:

	* src/xc.F90: *) PBE identifier was also wrong for UPF format.

2009-06-22 [r426]  micael:

	* src/xc.F90: *) The value of pspxc in the FHI output file was not
	  correct for PBE.

2009-06-21 [r425]  micael:

	* src/pseudostates.F90: *) Finished cleaning the xc part in the
	  pseudostates module.

2009-06-18 [r423-424]  micael:

	* src/mrpp.F90: *) Removed the calculation of the norm of the
	  valence wavefunction in the MRPP scheme, as it is not necessary
	  any more.

	* src/hartree.F90, src/xc.F90, src/pseudostates.F90,
	  src/states.F90: *) Some more cleaning of xc stuff.

2009-06-16 [r422]  micael:

	* src/xc.F90, src/scf.F90, src/Makefile.am, src/atom.F90,
	  src/potentials.F90, src/ps_atom.F90, src/pseudostates.F90,
	  src/states.F90, src/functionals.F90, src/ae_potentials.F90: *)
	  Some reshufle of the xc stuff in order to prepare the
	  implementaion of OEP.

2009-06-15 [r421]  micael:

	* src/ps_io.F90, src/xc.F90: *) There were some inconsistencies in
	  the definition of the partial core density. Now I think it is
	  correct.

2009-06-10 [r420]  micael:

	* src/xc.F90, doc/ape.texi, testsuite/03-Au.01-ae.inp,
	  src/parser_symbols.F90, src/functionals.F90: *) Now we always
	  assume there is an exchange functional and a correlation
	  functional, even if one of them is null. *) Replaced the
	  XRelativisticCorrection keyword by a more general one named
	  XCCorrections. *) Documented the new keyword. *) Changed a test
	  so it uses the new keyword.

2009-06-10 [r419]  micael:

	* src/xc.F90: *) Bug fixed: the exchange functional was ignored
	  when the correlation functional was not set.

2009-05-21 [r418]  micael:

	* src/Makefile.am, src/mtm.F90, src/mrpp.F90, src/tm.F90,
	  src/multiroot_f.F90 (added), src/multiroot_c.c (added),
	  src/multiroots_f.F90 (removed), src/multiroots_c.c (removed): *)
	  Expanded the multiroot Fortran module to include a "solver"
	  structure. This will be useful later. *) Changed "multiroots" to
	  "multiroot" in the subroutine and module names in order to be
	  consistent. *) The absolute tolerance in the residues is now the
	  same for all of them. *) In the TM and MRPP schemes, now only the
	  error in the residues is taken into account to decide if the
	  system of non-linear equations has been solved.

2009-05-20 [r417]  micael:

	* src/mtm.F90, src/mrpp.F90, src/tm.F90, src/mtm_equations.F90,
	  src/multiroots_f.F90: *) Added a Fortran wrapper subroutine to
	  the gsl multiroot solver that takes care of allocating and
	  deallocating memory. *) The modified TM scheeme now uses the
	  logarithmic derivative at rc as it is computed in the Hamann
	  scheme. This saves some time and makes it easier to deal with
	  unbound states. Later I will generalize this to the other TM
	  schemes.

2009-05-17 [r416]  micael:

	* src/Makefile.am, src/mtm.F90 (added), src/ps_atom.F90,
	  src/pseudostates.F90, src/states.F90, src/parser_symbols.F90,
	  src/mtm_equations.F90 (added): First step in order to add a
	  modified version of the Troullier-Martins scheme to generate
	  pseudopotentials. This scheme is perfectly equivalent to the TM
	  scheme in the non-relativistic regime, but yields accurate
	  relativistic pseudopotentials without making use of the usual
	  relativistic extension. This is acomplished by avoiding the
	  inversion of the wave equation.

2009-05-17 [r415]  micael:

	* src/mrpp.F90, src/states.F90, src/mrpp_equations.F90: *) Some
	  cleaning of the MRPP routines.

2009-05-13 [r414]  micael:

	* src/mrpp.F90, src/mrpp_equations.F90: Two of the conditions
	  imposed on the valence pseudo-wavefunction in the original MRPP
	  scheme were formally equivalent. I thus removed one of the
	  conditions and reduced the order of the polynomial. This slighly
	  improves the convergence of the system of non-linear equations
	  and the results are very similar to the ones obtained with the
	  original scheme.

2009-03-12 [r413]  micael:

	* src/ps_atom.F90, src/pseudostates.F90: *) Several bug fixes
	  related to the loading and saving of the KB stuff in the pstates
	  data structure. Some missing nullifies. The logarithmic
	  derivatives at the maximum energy was not calculated. *)
	  src/ps_atom.F90 In ps_atom_end, the mesh was not correctly
	  terminated and the memory associated to the all-electron
	  potential was no deallocated.

2009-03-12 [r412]  micael:

	* src/ps_io.F90, libxc/src/functionals.c, src/scf.F90,
	  libxc/src/gga_c_lm.c (added), libxc/src/hyb_gga_xc_x3lyp.c
	  (removed), libxc/configure.ac, libxc/src/lda_c_vwn.c,
	  libxc/testsuite/hyb_gga_xc_b3lyp.data (added),
	  libxc/src/gga_xc_hcth.c (removed), libxc/src/gga.c,
	  libxc/src/lda_c_xalpha.c, libxc/src/mgga_x_lta.c (added),
	  libxc/src/work_lda.c, src/ae_potentials.F90,
	  libxc/src/lda_c_rpa.c, libxc/src/gga_xc_xlyp.c,
	  libxc/src/gga_xc_b97.c (added), libxc/src/hyb_gga_xc_b3p86.c
	  (removed), libxc/src/lda_c_2d_amgb.c (added), libxc/DONE,
	  src/parser_symbols.F90, libxc/src/test.c,
	  libxc/testsuite/xc-get_data.c, libxc/src/Makefile.am,
	  libxc/src/gga_xc_1w.c (added), src/functionals.F90,
	  libxc/src/mgga_x_m06l.c (added), libxc/src/work_mgga_x.c (added),
	  libxc/src/mix_func.c (added), libxc/src/lda_c_pw.c,
	  libxc/src/mgga_x_tpss.c, libxc/src/gga_x_pbe.c, src/atom.F90,
	  libxc/src/hyb_gga_xc_b97.c (added), src/ps_atom.F90,
	  libxc/src/lda_c_wigner.c, libxc/src/hyb_gga_xc_o3lyp.c,
	  libxc/src/mgga_c_tpss.c, libxc/src/work_lda_1d.c (added),
	  libxc/src/hyb_gga_xc_pbeh.c, libxc/src/hyb_gga_xc_b3pw91.c
	  (removed), libxc/src/gga_x_bayesian.c (added),
	  libxc/testsuite/xc-reference.pl, libxc/src/xc_config.h,
	  libxc/src/gga_x_pw91.c, libxc/src/hyb_gga_xc_b1wc.c,
	  libxc/testsuite/xc-consistency.c, libxc/src/mgga.c,
	  libxc/src/work_gga_x_2d.c (added), libxc/src/lda_c_1d_csc.c
	  (added), libxc/src/work_mgga_c.c (added), libxc/src/xc.h,
	  libxc/src/gga_x_2d_b86_mgc.c (added), libxc/src/string_f.h
	  (added), libxc/testsuite/gga_xc_b97_1.data (added),
	  libxc/src/lda_c_hl.c, src/xc.F90, libxc/src/gga_xc_edf1.c,
	  libxc/src/lda_c_amgb.c (removed), libxc/src/libxc_master.F90,
	  libxc/src/work_gga_becke.c (added), libxc/m4/fcflags.m4,
	  libxc/TODO, src/potentials.F90, src/pseudostates.F90,
	  libxc/INSTALL, libxc/src/hyb_gga.c, libxc/src/lda.c,
	  libxc/testsuite/gga_xc_b97.data (added),
	  libxc/src/hyb_gga_xc_b3lyp.c, libxc/src/gga_perdew.c,
	  libxc/src/lda_c_2d_prm.c (added), libxc/src/get_funcs.pl,
	  libxc/src/mgga_xc_vsxc.c (added), libxc/src/lda_xc_teter93.c,
	  libxc/src/lda_c_pz.c, src/states.F90, libxc/src/xc_f.c,
	  libxc/src/mgga_x_tau_hcth.c (added), libxc/src/util.h,
	  libxc/testsuite/gga_xc_b97_2.data (added): *) Updated to the
	  latest version of libxc *) First step to implement the meta-GGAs
	  in APE: now the kinetic energy density is calculated and passed
	  to the libxc.

2008-12-08 [r411]  micael:

	* src/ps_io.F90: *) Some fixes in the abinit format number 5.
	  Mainly related to j-averaged pseudopotentials.

2008-12-08 [r410]  micael:

	* src/ps_io.F90, doc/ape.texi, src/parser_symbols.F90: *)
	  Implemented format 5 of ABINIT. This format supports j-dependent
	  pseudopotentials.

2008-12-02 [r409]  micael:

	* src/functionals.F90: *) Since the last sync of the libxc the LB94
	  functional was not working. This was because LB94 does not
	  provide exc and now libxc complains about it. The workaround is
	  to use the modified version of LB94, but in the long term this is
	  not a satisfactory solution.

2008-11-05 [r408]  micael:

	* build/ape.spec.in (added), configure.ac, src/states.F90,
	  Makefile.am: *) Added spec file for rpm build. Note that this is
	  still not working as it seems there is some problem with the
	  instalation of the info file.

2008-11-05 [r407]  micael:

	* testsuite/02-Cr.02-mrpp.inp (added), testsuite/01-Li.01-ae_pp.inp
	  (added), testsuite/03-Au.02-tm.inp (added),
	  testsuite/relativistic_systems (removed), testsuite/Makefile.am,
	  testsuite/02-Cr.01-ae.inp (added), configure.ac,
	  testsuite/03-Au.03-rtm.inp (added), testsuite/03-Au.01-ae.inp
	  (added), testsuite/scalar_relativistic_systems (removed),
	  testsuite/01-Li.test (added),
	  testsuite/ape-run_regression_test.pl, testsuite/02-Cr.test
	  (added), testsuite/03-Au.test (added),
	  testsuite/non_relativistic_systems (removed): *) Updated the
	  regression test script. Now, in a similar way as to what is done
	  in octopus, instead of comparing directly two regular
	  expressions, the script takes the difference between the
	  calculated value and the reference value and checks if it is
	  smaller than a given tolerance. *) The regression test script now
	  has an option to output the calculated values to a specific file.
	  This allowed me to run the testsuite over a wide range of
	  architectures/compilers and to gather all the results. Those
	  results were then used to compute the average value and the
	  maximum deviation and to update the test files. *) Simplified the
	  directory structure of the testsuite.

2008-10-30 [r402]  micael:

	* src/pseudostates.F90: *) When including semi-core states, the
	  check for ghost states was done for the semi-core states, but not
	  for the valence states.

2008-10-25 [r401]  micael:

	* doc/ape.texi: *) The link to the parsec webpage in the manual was
	  missing.

2008-10-25 [r400]  micael:

	* src/ps_io.F90, doc/ape.texi: *) Added parsec pseudopotential
	  format. This format is a small variation of the siesta format
	  that includes the pseudo wavefunctions. This piece of code is a
	  contribution of Doron Naveh.

2008-10-25 [r398-399]  micael:

	* src/wave_equations_derivs.F90: *) Optimized the routines that
	  calculate the wave-equations derivatives.

	* src/scf.F90, testsuite/relativistic_systems/01-Au.test,
	  testsuite/non_relativistic_systems/01-Li.test: *) Bug fixed: at
	  the end of the SCF cycle, the potential to be saved should be the
	  output one. This required a small update of the testesuite.

2008-06-03 [r397]  micael:

	* testsuite/scalar_relativistic_systems/01-Cr.test,
	  testsuite/non_relativistic_systems/01-Li.test: *) Updated some
	  tests that were failing after some changes in the output.

2008-05-29 [r396]  micael:

	* src/xc.F90: *) Bugfix: code was not compiling because of a
	  misspelled variable. *) Backport of some corrections to the UPF
	  format.

2008-05-16 [r395]  fnog:

	* src/ps_io.F90, src/xc.F90, src/states.F90: * Some corrections to
	  PWSCF UPF format

2008-05-08 [r393]  fnog:

	* src/ps_io.F90: * Incorrect number of projectors wase being
	  written to .UPF files

2008-05-07 [r392]  fnog:

	* src/ps_io.F90: * Linear grid parameters required by pwscf are now
	  correctly calculated.

2008-05-07 [r389-391]  micael:

	* libxc/src/get_funcs.pl (added): *) Added back the get_funcs.pl
	  script. This time, I hope, with the correct properties.

	* libxc/src/get_funcs.pl (removed), test (removed): *) I was not
	  able to understand how to change the svn:executable property of a
	  file already under revision control, so I'm removing the
	  get_funcs.pl script.

	* test (added): test2

2008-05-07 [r388]  micael:

	* libxc/src/get_funcs.pl: Test.

2008-05-07 [r387]  micael:

	* src/mesh.F90, doc/ape.texi: *) The definition of a mesh of type
	  "log2" was not printed correctly to the output. It was also wrong
	  in the manual.

2008-05-07 [r386]  micael:

	* libxc/src/functionals.c, libxc/src/hyb_gga_xc_x3lyp.c,
	  libxc/configure.ac, libxc/src/lda_c_vwn.c, libxc/src/gga_c_p86.c,
	  libxc/src/gga_x_ft97.c, libxc/src/gga.c, libxc/src/gga_xc_hcth.c,
	  libxc/src/gga_x_optx.c, libxc/src/lda_c_xalpha.c,
	  libxc/src/lca.c, libxc/Makefile.am, libxc/src/work_lda.c (added),
	  src/ae_potentials.F90, libxc/src/gga_xc_xlyp.c,
	  libxc/src/lda_c_rpa.c, libxc/src/gga_x_pbea.c (added),
	  libxc/src/hyb_gga_xc_b3p86.c, libxc/DONE (added),
	  libxc/src/test.c, libxc/testsuite/xc-get_data.c,
	  libxc/src/lca_lch.c, libxc/src/lda_x.c, libxc/src/Makefile.am,
	  libxc/src/gga_x_mpbe.c (added), libxc/src/gga_x_b86_mgc.c,
	  libxc/src/lca_omc.c, src/functionals.F90, libxc/m4/acx.m4,
	  libxc/src/gga_xc_lb.c, libxc/src/lda_c_pw.c,
	  libxc/src/gga_x_pw86.c, libxc/src/gga_x_g96.c,
	  libxc/src/mgga_x_tpss.c, libxc/src/gga_x_pbe.c,
	  libxc/src/lda_c_wigner.c, libxc/src/hyb_gga_xc_o3lyp.c,
	  libxc/src/gga_x_lg93.c, libxc/src/mgga_c_tpss.c,
	  libxc/src/hyb_gga_xc_pbeh.c, libxc/testsuite/Makefile.am,
	  libxc/src/gga_x_rpbe.c, libxc/src/hyb_gga_xc_b3pw91.c,
	  libxc/testsuite/xc-reference.pl, libxc/src/xc_s.h (added),
	  libxc/src/xc_config.h (added), libxc/src/gga_x_b86.c,
	  src/hartree.F90, libxc/src/gga_x_pw91.c,
	  libxc/src/hyb_gga_xc_b1wc.c (added), libxc/src/gga_x_b88.c,
	  libxc/testsuite/xc-run_testsuite, libxc/src/special_functions.c
	  (added), libxc/src/mgga.c, libxc/testsuite/xc-consistency.c,
	  libxc/src/gga_x_wc.c, libxc/src/xc.h, libxc/src/gga_c_pw91.c,
	  libxc/src/gga_x_dk87.c, libxc/src/gga_c_lyp.c,
	  libxc/src/lda_c_hl.c, src/xc.F90, libxc/src/gga_c_pbe.c,
	  libxc/src/work_gga_x.c, libxc/src/gga_xc_edf1.c,
	  libxc/src/lda_c_amgb.c, libxc/src/libxc_master.F90 (added),
	  libxc/m4/fcflags.m4 (added), src/potentials.F90,
	  libxc/src/hyb_gga.c, libxc/src/lda.c,
	  libxc/src/hyb_gga_xc_b3lyp.c, libxc/src/gga_perdew.c,
	  libxc/src/get_funcs.pl, libxc/src/gga_x_am05.c (added),
	  libxc/src/lda_xc_teter93.c, libxc/src/lda_c_pz.c,
	  libxc/src/libxc.f90 (removed), libxc/src/util.c,
	  libxc/src/xc_f.c, libxc/src/gga_c_am05.c (added),
	  libxc/src/util.h: *) Updated lixc. *) Some compilers where not
	  recognizing one function overload in the xc module. *) Some
	  compilers are not able to deal properly with functions that
	  return fixed size arrays...

2008-05-06 [r385]  fnog:

	* src/ps_atom.F90: * Minor *english* correction.

2008-05-06 [r384]  fnog:

	* src/ps_io.F90, src/ps_atom.F90, src/pseudostates.F90: *
	  PP_ADDINFO field in UPF format is now fully pwscf compatible. *
	  Vanderbilt local component is correctly generated using the true
	  nuclear charge.

2008-05-05 [r383]  fnog:

	* src/pseudostates.F90: * Added KB projector output to pp/
	  directory.

2008-05-05 [r382]  fnog:

	* src/ps_io.F90, src/ps_atom.F90, src/pseudostates.F90,
	  src/ps_potentials.F90: * Local component of the pseudopotential
	  can now be chosen to be a smooth "Vanderbilt" function instead of
	  using one of the projectors as the local component * UPF output
	  updated to include some parameters required by Pwscf

2008-02-26 [r381]  micael:

	* src/xc.F90, src/functionals.F90: *) Now also the LB94 total
	  energy is properly computed.

2008-02-26 [r380]  micael:

	* src/splines.F90: *) Small change in the way the memory is
	  allocated in splines_init.

2008-02-25 [r379]  micael:

	* sample/Cd/Cd, sample/Na/Na, sample/Ti/Ti.ae, sample/Au/Au.ae,
	  src/atom.F90, sample/Si/Si: *) Updated sample files to use the
	  new XCFunctional variable. *) Minor bug fix in atom.F90.

2008-02-24 [r378]  micael:

	* src/ps_io.F90, libxc/src/functionals.c,
	  libxc/src/hyb_gga_xc_x3lyp.c (added), libxc/configure.ac,
	  libxc/src/lda_c_vwn.c, libxc/src/gga_c_p86.c,
	  libxc/src/gga_x_ft97.c (added), libxc/src/gga_xc_hcth.c (added),
	  libxc/src/gga.c, libxc/src/gga_x_optx.c (added),
	  libxc/src/lda_c_xalpha.c (added), libxc/src/lca.c,
	  libxc/Makefile.am, libxc/src/lda_c_rpa.c (added),
	  libxc/src/gga_xc_xlyp.c (added), libxc/src/gga_lb.c (removed),
	  libxc/src/hyb_gga_xc_b3p86.c (added), src/parser_symbols.F90,
	  libxc/src/test.c, libxc/testsuite/xc-get_data.c,
	  libxc/src/lca_lch.c, libxc/src/lda_x.c, libxc/src/Makefile.am,
	  libxc/src/gga_x_b86_mgc.c (added), libxc/src/lca_omc.c,
	  src/functionals.F90 (added), libxc/COPYING,
	  libxc/testsuite/gga_xc_hcth_93.data (added), libxc/m4/acx.m4,
	  libxc/src/gga_xc_lb.c (added), libxc/src/lda_c_pw.c,
	  libxc/src/gga_x_pw86.c (added), libxc/src/gga_x_g96.c (added),
	  libxc/src/gga_x_pbe.c (added), libxc/src/mgga_x_tpss.c,
	  src/atom.F90, libxc/src/lda_c_wigner.c (added),
	  libxc/testsuite/gga_xc_edf1.data (added),
	  libxc/src/hyb_gga_xc_o3lyp.c (added),
	  libxc/testsuite/gga_xc_hcth_147.data (added),
	  libxc/src/gga_x_lg93.c (added), libxc/src/gga_x.c (removed),
	  libxc/src/mgga_c_tpss.c, libxc/src/hyb_gga_xc_pbeh.c (added),
	  libxc/testsuite/Makefile.am, libxc/src/gga_x_rpbe.c (added),
	  libxc/src/lda_funcs.c (removed), libxc/src/hyb_gga_xc_b3pw91.c
	  (added), libxc/testsuite/xc-reference.pl, libxc/src/gga_x_b86.c
	  (added), libxc/src/gga_x_pw91.c (added), libxc/src/gga_x_b88.c
	  (added), libxc/testsuite/xc-run_testsuite,
	  libxc/testsuite/gga_c_pw91.data (added),
	  libxc/testsuite/gga_xc_hcth_120.data (added), libxc/src/mgga.c,
	  libxc/testsuite/xc-consistency.c, src/libxc.F90 (removed),
	  libxc/src/gga_x_wc.c (added), libxc/src/xc.h,
	  libxc/src/gga_c_pw91.c (added),
	  libxc/testsuite/gga_xc_hcth_407.data (added),
	  libxc/src/gga_x_dk87.c (added),
	  testsuite/relativistic_systems/01-Au.01-ae.inp,
	  libxc/src/gga_c_lyp.c, src/xc.F90, libxc/src/lda_c_hl.c (added),
	  libxc/src/gga_c_pbe.c, libxc/src/work_gga_x.c (added),
	  src/Makefile.am, libxc/src/gga_xc_edf1.c (added),
	  libxc/src/lda_c_amgb.c, libxc/TODO (added), libxc/INSTALL
	  (added), libxc/src/hyb_gga.c (added), libxc/src/lda.c,
	  libxc/src/hyb_gga_xc_b3lyp.c (added), libxc/src/gga_perdew.c
	  (added), libxc/src/get_funcs.pl (added),
	  libxc/src/lda_xc_teter93.c (added), doc/ape.texi,
	  libxc/src/lda_c_pz.c, libxc/src/libxc.f90, libxc/src/util.c,
	  libxc/src/xc_f.c, libxc/src/util.h: *) Updated to the latest
	  version of libxc. *) Changed the way the exchange-correlation
	  functionals are handled in APE. *) Replaced the XFunctional and
	  CFunctional variables by XCFunctional. *) Tested LB94 functional
	  and it is working properly.

2007-11-25 [r377]  micael:

	* testsuite/relativistic_systems/01-Au.test: *) Update a couple of
	  tests so they will pass with gfortran and no optimizations.

2007-11-08 [r376]  micael:

	* src/gsl_interface_f.F90, src/gsl_interface_c.c, src/Makefile.am,
	  src/mrpp.F90, testsuite/relativistic_systems/01-Au.test,
	  src/tm.F90, src/ps_atom.F90, src/mrpp_equations.F90,
	  src/multiroots_f.F90, src/odeint.c,
	  src/wave_equations_derivs.F90, src/multiroots_c.c,
	  src/tm_equations.F90, src/wave_equations_integrator.F90: *) GSL
	  error reporting is now done using gsl_strerror. *) The mrpp and
	  tm routines now print more information to the screen when solving
	  the set of non-linear equations. *) The mrpp and tm routines now
	  use the broyden method to solve the set of non-linear equations.

2007-10-11 [r374]  micael:

	* pp2pp (removed): *) Moved pspconvert (previously known as pp2pp)
	  to it's own directory.

2007-09-10 [r371]  micael:

	* doc/ape.texi, configure.ac, Makefile.am: *) Updated the manual.
	  *) Removed pp2pp from the build system.

2007-09-10 [r370]  micael:

	* src/ps_io.F90, src/run_ape.F90, src/wave_equations.F90,
	  src/tm.F90, src/eigensolver.F90, src/hamann.F90,
	  src/potentials.F90, src/ps_atom.F90, src/pseudostates.F90: *)
	  Fixed some small bugs related to non-initialized variables. *)
	  Added some missing headers. *) Removed variables that were not
	  used. *) Some more changes to make gfortran happy.

2007-09-07 [r369]  micael:

	* src/ps_io.F90, src/scf.F90, testsuite/Makefile.am,
	  src/utilities_f.F90, TODO,
	  testsuite/non_relativistic_systems/Makefile.am,
	  src/eigensolver.F90, src/kb_projector.F90 (removed), Makefile.am,
	  src/ae_potentials.F90, src/run_ape.F90, src/hartree.F90,
	  src/wave_equations.F90, src/mix.F90, src/global.F90,
	  src/utilities_c.c, src/units.F90, src/hamann.F90,
	  src/parser_symbols.F90, src/ape.F90, src/mrpp_equations.F90,
	  src/odeint.c, testsuite/relativistic_systems/Makefile.am,
	  src/messages.F90, src/tm_equations.F90, src/xc.F90,
	  src/gsl_interface_f.F90, src/Makefile.am, src/splines.F90,
	  src/mrpp.F90, src/tm.F90, src/potentials.F90,
	  src/pseudostates.F90, src/ps_potentials.F90,
	  src/multiroots_f.F90, src/wave_equations_integrator.F90,
	  src/liboct_parser.F90, src/global.h, doc/Makefile.am,
	  src/gsl_interface_c.c,
	  testsuite/scalar_relativistic_systems/Makefile.am, src/mesh.F90,
	  src/kb.F90 (removed), testsuite/relativistic_systems/01-Au.test,
	  src/output.F90, src/atom.F90, src/ps_atom.F90, src/states.F90,
	  src/linalg.F90, src/wave_equations_derivs.F90,
	  src/multiroots_c.c, src/io.F90: *) Updated the logarithmic
	  derivatives test to output more information to the screen and
	  added headers to the output files. *) Removed duplicated code in
	  the MRPP and TM modules. *) Added comments and headers to all the
	  fortran routines. *) Updated test for ghost states. It is now
	  more verbose and takes into account more cases (like unbound
	  states) *) UPF info header now includes more information *)
	  Simplified the KB code and removed the kb and kb_projectors
	  modules. *) Lots of small improvements in the code.

2007-08-31 [r368]  micael:

	* doc/ape.texi: *) I update a bit the manual.

2007-08-07 [r367]  micael:

	* testsuite/scalar_relativistic_systems/01-Cr.01-ae.inp,
	  testsuite/relativistic_systems/01-Au.test,
	  testsuite/scalar_relativistic_systems/01-Cr.test,
	  testsuite/relativistic_systems/01-Au.02-tm.inp,
	  testsuite/scalar_relativistic_systems/01-Cr.02-mrpp.inp,
	  testsuite/relativistic_systems/01-Au.03-rtm.inp,
	  testsuite/relativistic_systems/01-Au.01-ae.inp: *) Update tests
	  so they run in a lot of different environments. I had to disable
	  the MRPP test because its convergence is too much sensitive to
	  very small changes in the all-electron calculations.

2007-08-07 [r366]  micael:

	* testsuite/relativistic_systems/02-Au.01-ae.inp (removed),
	  testsuite/Makefile.am, configure.ac,
	  testsuite/non_relativistic_systems/01-Li.01-ae_pp.inp,
	  testsuite/scalar_relativistic_systems (added),
	  testsuite/scalar_relativistic_systems/01-Cr.test (added),
	  testsuite/scalar_relativistic_systems/01-Cr.02-mrpp.inp (added),
	  testsuite/relativistic_systems/01-Au.03-rtm.inp (added),
	  testsuite/relativistic_systems/02-Au.03-rtm.inp (removed),
	  testsuite/scalar_relativistic_systems/01-Cr.01-ae.inp (added),
	  testsuite/scalar_relativistic_systems/Makefile.am (added),
	  testsuite/relativistic_systems/01-Cr.test (removed),
	  testsuite/relativistic_systems/01-Au.test (added),
	  testsuite/relativistic_systems/02-Au.test (removed),
	  testsuite/relativistic_systems/01-Cr.02-mrpp.inp (removed),
	  testsuite/relativistic_systems/01-Au.02-tm.inp (added),
	  testsuite/relativistic_systems/02-Au.02-tm.inp (removed),
	  testsuite/relativistic_systems/01-Cr.01-ae.inp (removed),
	  testsuite/relativistic_systems/Makefile.am,
	  testsuite/relativistic_systems/01-Au.01-ae.inp (added),
	  testsuite/non_relativistic_systems/01-Li.test: *) Changed the Li
	  test so it runs with gfortran. *) Created a new directory in the
	  testsuite containing tests using the scalar relativistic
	  equation. *) Moved the Cr test to the scalar relativistic
	  directory. The input files and the test file still need to be
	  updated.

2007-08-07 [r365]  micael:

	* testsuite/ape-run_testsuite.in (added), src/Makefile.am,
	  liboct_parser/Makefile.am, testsuite/Makefile.am,
	  testsuite/relativistic_systems/01-Cr.test, configure.ac,
	  testsuite/relativistic_systems/02-Au.test,
	  testsuite/ape-run_testsuite (removed), Makefile.am,
	  testsuite/ape-run_regression_test.pl, libstring_f/Makefile.am,
	  testsuite/non_relativistic_systems/01-Li.test: *) Some more work
	  on the build system. Now GNU Make VPATH feature should be
	  working. The only problem is the pp2pp directory, as the
	  conditional compilation of a tree is not simple to deal with. *)
	  Update testsuite scripts.

2007-08-07 [r364]  micael:

	* src/gsl_interface_c.c, src/Makefile.am, share (removed),
	  configure.ac, src/utilities_c.c,
	  testsuite/non_relativistic_systems/Makefile.am, libxc/INSTALL
	  (removed), libstring_f/INSTALL (removed), Makefile.am, m4/acx.m4,
	  src/odeint.c, src/multiroots_c.c,
	  testsuite/relativistic_systems/Makefile.am: *) Some maintenance
	  of the build system.

2007-08-07 [r363]  micael:

	* libxc/src/mgga_c_tpss.c, libxc/testsuite/xc-run_testsuite,
	  libxc/src/Makefile.am, libxc/testsuite/Makefile.am,
	  libxc/configure.ac, libxc/src/mgga_x_tpss.c, libxc/src/libxc.f90
	  (added), libxc/src/xc.h, libxc/src/xc_f.c, libxc/Makefile.am,
	  libxc/testsuite/xc-reference.pl, libxc/src/util.h,
	  libxc/testsuite/xc-get_data.c: *) Updating libxc to matche the
	  libxc in Octopus.

2007-08-06 [r362]  micael:

	* src/mrpp.F90, src/tm.F90, src/mrpp_equations.F90,
	  src/tm_equations.F90: *) Fixed a couple of bugs in the RTM
	  scheme. Now the eigenvalues of the pseudo-potentials match almost
	  perfectly the all-electron ones, but more tests may be needed.

2007-06-05 [r361]  jrfsousa:

	* pp2pp/MANIFEST.in (added): Adding missing file

2007-06-05 [r360]  jrfsousa:

	* pp2pp/setup.py.in, pp2pp/configure.ac, pp2pp/Makefile.am:
	  Updating autotools scripts

2007-06-05 [r359]  micael:

	* pp2pp/doc/pp2pp.pdf (added), pp2pp/doc/pp2pp.tex: *) Some small
	  changes to the documentation. *) Included pdf file.

2007-06-05 [r358]  jrfsousa:

	* pp2pp/doc/F3-M3.bb (added), pp2pp/doc/F3-M3.png (added),
	  pp2pp/doc (added), pp2pp/doc/pp2pp.tex (added),
	  pp2pp/ppformats/cpi/cpi.py, pp2pp/doc/fdl.tex (added): pp2pp
	  documentation included

2007-05-11 [r356]  micael:

	* configure.ac, TODO, libxc/src/util.h, src/ae_potentials.F90: *)
	  Reduced the density treshold in libxc. *) Minor changes to
	  prepare release 0.7.3

2007-05-08 [r355]  jrfsousa:

	* pp2pp/pp2pp.py: added -f and -g options to pp2pp minor bug fixes

2007-05-07 [r354]  jrfsousa:

	* pp2pp/ppdata/__init__.py, pp2pp/ppdata/data.py: Adding some
	  forgoten files

2007-05-07 [r353]  jrfsousa:

	* pp2pp/setup.py.in, pp2pp/ppformats/fhi/fhi.py,
	  pp2pp/ppformats/hgh/hgh.py, pp2pp/ppformats/xpp/xpp.py,
	  pp2pp/ppformats/__init__.py, pp2pp/ppformats/ncpp/ncpp.py,
	  pp2pp/ppformats/psf/psf.py, pp2pp/ppformats/upf/upf.py,
	  pp2pp/pp2pp.py, pp2pp/ppformats/cpi/cpi.py,
	  pp2pp/ppformats/vdb/vdb.py, pp2pp/ppformats/xpp/__init__.py,
	  pp2pp/pt.py (added): pp2pp interface clean up and numerous small
	  fixes

2007-04-26 [r352]  jrfsousa:

	* pp2pp/pp2pp.py, pp2pp/ppdata/data.py: correcting a few mistakes
	  in pp2pp

2007-04-24 [r351]  jrfsousa:

	* pp2pp/ppdata/__init__.py, pp2pp/ppformats/ncpp/__init__.py,
	  pp2pp/ppformats/__init__.py, pp2pp/ppformats/ncpp/ncpp.py,
	  pp2pp/ppformats/hgh/__init__.py, pp2pp/ppformats/fhi/__init__.py,
	  pp2pp/ppformats/xpp/__init__.py, pp2pp/ppdata/data.py,
	  pp2pp/ppformats/vdb/__init__.py, pp2pp/ppformats/cpi/__init__.py,
	  pp2pp/ppformats/fhi/fhi.py, pp2pp/ppformats/hgh/hgh.py,
	  pp2pp/ppformats/xpp/xpp.py, pp2pp/ppformats/psf/psf.py,
	  pp2pp/ppformats/upf/upf.py, pp2pp/ppdata/config.data (added),
	  pp2pp/ppformats/vdb/vdb.py, pp2pp/ppformats/cpi/cpi.py,
	  pp2pp/ppformats/psf/__init__.py, pp2pp/ppformats/upf/__init__.py:
	  pp2pp global code tidy.

2007-04-24 [r350]  jrfsousa:

	* pp2pp/setup.py.in, pp2pp/m4 (added), pp2pp/configure.ac,
	  pp2pp/Makefile.am, pp2pp/m4/az_python.m4 (added): Updated pp2pp
	  build system.

2007-04-24 [r348-349]  jrfsousa:

	* pp2pp/pp2pp.in.in (removed): replaced pp2pp.in.in with pp2pp.py

	* pp2pp/pp2pp.py (added): replaced pp2pp.in.in with pp2pp.py

2007-04-24 [r347]  jrfsousa:

	* configure.ac, Makefile.am: pp2pp included in the Makefile.am and
	  configure.ac files

2007-03-21 [r346]  micael:

	* src/pseudostates.F90: *) Bug fixed: oct_parse_isdef returns an
	  integer, not a logical.

2007-03-20 [r345]  micael:

	* doc/ape.texi, testsuite/relativistic_systems/01-Cr.test,
	  testsuite/relativistic_systems/01-Cr.02-mrpp.inp,
	  sample/Ti/Ti.mrpp, src/pseudostates.F90, src/states.F90,
	  testsuite/relativistic_systems/01-Cr.01-ae.inp,
	  sample/Cu/Cu.mrpp: *) Changed the input format for the
	  pseudopotential components. The semi-core states are now to be
	  specified in a separate block. *) It is now possible to include
	  semi-core states when using the normal Troullier-Martins scheme,
	  even if in that case the valence will not be included explicitly.
	  The valence pseudo wave-functions are still determined using the
	  TM scheme, but the pseudo-potentials will be the ones determined
	  from the semi-core states. *) Updated the tests, samples and
	  documentation.

2007-02-06 [r343-344]  micael:

	* sample/Au/Au.ae (added), sample/Au (added), sample/Au/Au.rtm
	  (added): *) Added some sample files for Gold.

	* src/ps_io.F90: *) Bug fixed: siesta format was not working for
	  l=0 with j-averaged pp.

2007-02-05 [r342]  micael:

	* src/ps_io.F90: *) Siesta format now also accepts j-dependent
	  pseudopotentials.

2007-01-26 [r341]  micael:

	* sample/Cd/Cd, sample/Na/Na, sample/Ti/Ti.ae, sample/Cu/Cu.tm,
	  sample/Cu/Cu.ae, sample/Ti/Ti.mrpp, sample/Si/Si,
	  sample/Ti/Ti.tm, sample/Cu/Cu.mrpp: *) Cleaned and update the
	  sample input files.

2007-01-24 [r340]  micael:

	* testsuite/relativistic_systems/01-Cr.test,
	  testsuite/relativistic_systems/01-Cr.02-mrpp.inp,
	  src/pseudostates.F90,
	  testsuite/relativistic_systems/01-Cr.01-ae.inp,
	  src/wave_equations_integrator.F90: *) The local part of the
	  j-dependent KB projectors is now the j-averaged potential. *)
	  Changed the integration routine so that the relativistic
	  wave-functions at infinity are always positive. This required
	  updating some tests.

2007-01-05 [r339]  micael:

	* src/ps_io.F90: *) Added a new tag to the UPF format so it can be
	  used to output j-dependend pseudopotentials.

2007-01-05 [r337-338]  micael:

	* src/ps_atom.F90: *) The code now outputs the pseudopotentials
	  screening.

	* src/mrpp.F90: *) Small bug fix in the relativistic extension to
	  the MRPP scheme.

2006-11-28 [r336]  micael:

	* Makefile.am: *) pp2pp directory needs to be included in the main
	  Makefile.am file.

2006-11-28 [r335]  micael:

	* pp2pp/Makefile.in (removed), pp2pp/Makefile.am (added): *) Bug
	  fixed: I mixed this two files...

2006-11-28 [r333-334]  micael:

	* pp2pp/setup.py.in (added), pp2pp/pp2pp.in.in (added): *) Some
	  more missing files.

	* configure.ac: *) Forgot to commit this file.

2006-11-28 [r332]  micael:

	* pp2pp/ppdata/atomic.data (added), pp2pp/pptools/ppdiff.py
	  (added), pp2pp/ppdata/__init__.py (added), pp2pp (added),
	  pp2pp/pptools (added), pp2pp/ppformats/ncpp/__init__.py (added),
	  pp2pp/ppformats/__init__.py (added), pp2pp/configure.ac (added),
	  pp2pp/ppformats/upf (added), pp2pp/ppformats/fhi/__init__.py
	  (added), pp2pp/pptools/slatec (added),
	  pp2pp/ppformats/vdb/__init__.py (added), pp2pp/NEWS (added),
	  pp2pp/ppformats/cpi/__init__.py (added),
	  pp2pp/pptools/parametric.py (added), pp2pp/pptools/gfit.py
	  (added), pp2pp/ppformats/hgh (added), pp2pp/ppformats/psf/psf.py
	  (added), pp2pp/ppformats/xpp (added), pp2pp/Makefile.in (added),
	  pp2pp/pptools/slatec/single.py (added), pp2pp/AUTHORS (added),
	  pp2pp/pptools/__init__.py (added), pp2pp/ppformats/upf/upf.py
	  (added), pp2pp/ppformats/upf/__init__.py (added), pp2pp/README
	  (added), pp2pp/pptools/io.py (added),
	  pp2pp/pptools/slatec/__init__.py (added),
	  pp2pp/ppformats/ncpp/ncpp.py (added), pp2pp/ppformats/psf
	  (added), pp2pp/ppformats/hgh/__init__.py (added),
	  pp2pp/ppformats/xpp/__init__.py (added), pp2pp/ppdata/data.py
	  (added), pp2pp/ppdata (added), pp2pp/ppformats (added),
	  pp2pp/ppformats/ncpp (added), pp2pp/pptools/slatec/double.py
	  (added), pp2pp/ppformats/hgh/hgh.py (added),
	  pp2pp/ppformats/fhi/fhi.py (added), pp2pp/ppformats/xpp/xpp.py
	  (added), pp2pp/ppformats/fhi (added), pp2pp/pptools/spline.py
	  (added), pp2pp/ppformats/cpi (added), pp2pp/ppformats/vdb
	  (added), pp2pp/ChangeLog (added), pp2pp/ppformats/vdb/vdb.py
	  (added), pp2pp/ppformats/cpi/cpi.py (added),
	  pp2pp/ppformats/psf/__init__.py (added): *) Added the pp2pp
	  pseudopotential conversor to the APE tree. This is still under
	  development.

2006-11-28 [r331]  micael:

	* src/pseudostates.F90: *) Bug fixed: in routine pseudostates_load
	  the pseudopotentials were being saved instead of being loaded.

2006-11-28 [r330]  micael:

	* testsuite/relativistic_systems/02-Au.test: *) More fine-tuning of
	  the tests.

2006-11-28 [r329]  micael:

	* testsuite/non_relativistic_systems/Makefile.am,
	  testsuite/relativistic_systems/Makefile.am: *) The testsuite
	  input files were not instaled.

2006-11-27 [r328]  micael:

	* src/wave_equations.F90,
	  testsuite/relativistic_systems/02-Au.test,
	  src/mrpp_equations.F90: *) The logarithmic devirative of the
	  Dirac wavefunctions is now properly computed. This does not
	  change the all-electron results, but it makes the MRPP solver is
	  more stable.

2006-11-25 [r327]  micael:

	* testsuite/relativistic_systems/01-Cr.test,
	  testsuite/relativistic_systems/02-Au.test,
	  testsuite/relativistic_systems/01-Cr.02-mrpp.inp, src/states.F90,
	  src/multiroots_c.c,
	  testsuite/relativistic_systems/01-Cr.01-ae.inp: *) Updated the
	  tests so they are passed without problems with different
	  compilers. *) Some minor bug fixes.

2006-11-24 [r326]  micael:

	* testsuite/relativistic_systems/02-Au.01-ae.inp (added),
	  src/mix.F90, testsuite/relativistic_systems/01-Cr.test,
	  testsuite/non_relativistic_systems/01-Li.01-ae_pp.inp,
	  testsuite/relativistic_systems/02-Au.test (added),
	  testsuite/relativistic_systems/01-Cr.02-mrpp.inp (added),
	  testsuite/relativistic_systems/01-Cr.02-pp.inp (removed),
	  src/pseudostates.F90,
	  testsuite/relativistic_systems/02-Au.02-tm.inp (added),
	  testsuite/relativistic_systems/02-Au.03-rtm.inp (added): *) A
	  small bug fix in the pseudopotentials output. *) Changed the
	  default value for the mixing paramenter *) Added new tests for
	  the multireference pseudopotentials and the relativistic
	  extension of the TM scheme.

2006-11-24 [r325]  micael:

	* src/ps_io.F90: *) Bug fixes in the UPF output when one has
	  relativistic pseudopotentials.

2006-11-11 [r324]  micael:

	* src/ps_io.F90, src/kb_projector.F90, src/states.F90: *) KB
	  projectors are now always build with spin-unpolarized pseudo
	  wave-functions. *) Extended the UPF format so to pass as an
	  add-on the spin-polarized pseudo wave-functions. These
	  wave-functions could be useful in some cases (like to build a
	  guess density).

2006-11-07 [r323]  micael:

	* src/ps_io.F90, src/wave_equations.F90, src/kb.F90,
	  src/kb_projector.F90, src/pseudostates.F90: *) Some bug fixes in
	  the UPF format. *) The averaging of the j-dependent
	  pseudo-potentials was not consistent when computing the KB
	  projectors.

2006-11-02 [r322]  micael:

	* src/ps_io.F90, src/scf.F90, src/kb.F90, src/splines.F90,
	  src/mrpp.F90, src/ps_atom.F90, src/kb_projector.F90,
	  src/pseudostates.F90, src/states.F90, src/mrpp_equations.F90,
	  src/messages.F90: *) Some changes were required in order to
	  compile the code with gfortran.

2006-11-02 [r321]  micael:

	* libxc/testsuite/gga_x_ft97_b.data (added),
	  testsuite/relativistic_systems/01-Cr.test,
	  testsuite/non_relativistic_systems/01-Li.test: *) Fixed the
	  testsuite. Now all tests are passed in several different
	  configurations. *) Forgot one file from the libxc.

2006-10-26 [r320]  micael:

	* src/eigensolver.F90, src/states.F90: *) Bug fixed in the KB
	  construction. *) Some changes in the eigensolver where required,
	  as the code was not able to properly identify some unbound
	  states.

2006-10-26 [r319]  micael:

	* src/ps_io.F90, src/xc.F90, src/libxc.F90, src/ps_atom.F90,
	  src/parser_symbols.F90: *) Changing label PWSCF to UPF. *)
	  Finished syncing the libxc.

2006-10-26 [r318]  micael:

	* libxc/testsuite/gga_c_pbe.data-disabled (removed),
	  libxc/src/gga_x.c, libxc/src/mgga_c_tpss.c,
	  libxc/src/gga_c_pbe.c, libxc/src/lda_x.c, libxc/src/lda_c_amgb.c,
	  libxc/src/gga_c_p86.c, libxc/src/gga.c, libxc/src/lda_funcs.c,
	  libxc/src/lca.c, libxc/src/lda.c, libxc/src/lda_c_pw.c,
	  libxc/src/mgga_x_tpss.c, libxc/src/gga_lb.c,
	  libxc/testsuite/xc-consistency.c, libxc/testsuite/gga_c_pbe.data
	  (added), libxc/src/xc.h, libxc/src/xc_f.c,
	  libxc/testsuite/xc-get_data.c, libxc/src/util.h: *) Updated the
	  libxc. This seems to fix the problems with the GGA's.

2006-10-26 [r316-317]  micael:

	* src/ps_io.F90, src/kb_projector.F90: *) More work done on the UPF
	  format.

	* src/states.F90: *) Bug fixed: added workaround for the case where
	  the KB energy should be zero.

2006-10-19 [r315]  micael:

	* src/xc.F90: *) Several bug fixes. GGA exchange functionals seem
	  to work, but there are still some problems with the correlation
	  part.

2006-10-16 [r314]  micael:

	* src/xc.F90, m4/ax_f90_module_flag.m4 (added), src/atom.F90: *) A
	  file was missing. *) Some uninitalized variables where causing
	  problems.

2006-10-16 [r313]  micael:

	* libstring_f/string_f.c (added), libxc/src/functionals.c (added),
	  libstring_f/README (added), libstring_f/string_f.h (added),
	  libxc/configure.ac (added), libxc/src/lda_c_vwn.c (added),
	  acinclude.m4 (removed), libxc/src/gga_c_p86.c (added),
	  libxc/src/gga.c (added), libxc/src/lca.c (added), libxc/lda_x.c
	  (removed), libxc/Makefile.am, libstring_f/Makefile.am (added),
	  libxc/NEWS (added), libxc/testsuite/gga_x_pbe.data (added),
	  libxc/testsuite/lda_c_pz.data (added), libxc/lda.c (removed),
	  libxc/src/gga_lb.c (added), libxc/AUTHORS (added),
	  libxc/testsuite/gga_c_lyp.data (added), libstring_f/AUTHORS
	  (added), src/parser_symbols.F90, libxc/src/test.c (added),
	  libxc/testsuite/xc-get_data.c (added), libxc/gga_lb.c (removed),
	  libxc/mgga.c (removed), libxc/testsuite/gga_c_pbe.data-disabled
	  (added), libxc/README (added), libxc/src/lca_lch.c (added),
	  libxc/testsuite/gga_c_p86.data (added), libxc/src/lda_x.c
	  (added), libxc/src/Makefile.am (added), configure.ac,
	  libstring_f/configure.ac (added), libxc/src/lca_omc.c (added),
	  libxc/gga_pbe.c (removed), libxc/testsuite/gga_x_pw91.data
	  (added), libxc/COPYING (added), libstring_f/COPYING (added),
	  libxc/testsuite/lda_c_pw.data (added), m4/acx.m4 (added),
	  libxc/m4/acx.m4 (added), libstring_f/NEWS (added), libxc/gga.c
	  (removed), libxc/lda_funcs.c (removed), libxc/lca.c (removed),
	  libxc/src/lda_c_pw.c (added), libxc/src/mgga_x_tpss.c (added),
	  libstring_f/ChangeLog (added), libxc/lda_c_pz.c (removed),
	  libxc/src/gga_x.c (added), libxc/testsuite/lda_c_vwn.data
	  (added), libxc/src/mgga_c_tpss.c (added), libxc/util.c (removed),
	  libxc/testsuite/lda_c_vwn_rpa.data (added), libxc/xc_f.c
	  (removed), libstring_f (added), libxc/testsuite/Makefile.am
	  (added), libxc/util.h (removed), libxc/src/lda_funcs.c (added),
	  libxc/lca_lch.c (removed), libxc/testsuite/gga_x_b88.data
	  (added), Makefile.am, libxc/testsuite/xc-reference.pl (added),
	  libxc/testsuite/xc-run_testsuite (added), libxc/lca_omc.c
	  (removed), m4 (added), libxc/src/mgga.c (added),
	  libxc/testsuite/xc-consistency.c (added), src/libxc.F90,
	  libxc/src/xc.h (added), libxc/src (added), libxc/src/gga_c_lyp.c
	  (added), libxc/mgga_x_tpss.c (removed), src/xc.F90,
	  libxc/src/gga_c_pbe.c (added), src/Makefile.am, libxc/test.c
	  (removed), libxc/xc.h (removed), libxc/src/lda_c_amgb.c (added),
	  libxc/INSTALL (added), libstring_f/INSTALL (added),
	  libxc/mgga_c_tpss.c (removed), libxc/src/lda.c (added),
	  libxc/lda_c_amgb.c (removed), libxc/lda_c_vwn.c (removed),
	  libxc/m4 (added), libxc/src/lda_c_pz.c (added), libxc/src/util.c
	  (added), libxc/ChangeLog (added), libxc/src/xc_f.c (added),
	  build/acx.m4 (removed), libxc/testsuite/lda_x.data (added),
	  libxc/lda_c_pw.c (removed), libxc/testsuite (added),
	  libxc/src/util.h (added): *) Implemented new version of libxc.
	  The LDA seems to work, but there are still problems with the GGA.

2006-10-15 [r312]  micael:

	* src/ps_io.F90, src/run_ape.F90, src/kb.F90, src/ps_atom.F90,
	  src/pseudostates.F90, src/parser_symbols.F90,
	  src/wave_equations_integrator.F90: *) KB mode is now an input
	  option of the PP mode. *) Started implementing PWSCF format. *)
	  Corrected a couple of bugs related to the averaging of the fully
	  relativistic pseudopotentials.

2006-08-23 [r311]  micael:

	* libxc, share, testsuite/relativistic_systems,
	  testsuite/non_relativistic_systems/01-Li.01-ae_pp.inp (added),
	  doc, testsuite/relativistic_systems/01-Cr.02-pp.inp (added), src,
	  liboct_parser, share/HGH, testsuite,
	  testsuite/relativistic_systems/01-Cr.01-ae.inp (added),
	  testsuite/non_relativistic_systems: *) Forgot to commit the
	  testsuite input files. *) Updated the svn:ignore proprety.

2006-08-22 [r310]  micael:

	* src/ps_io.F90, src/scf.F90, src/utilities_f.F90,
	  src/eigensolver.F90, src/kb_projector.F90 (added),
	  src/ae_potentials.F90, src/run_ape.F90, src/hartree.F90,
	  src/wave_equations.F90, src/mix.F90,
	  testsuite/relativistic_systems/01-Cr.test (added), src/global.F90
	  (added), src/hamann.F90, src/units.F90, src/types.F90 (removed),
	  src/parser_symbols.F90, src/ape.F90, src/mrpp_equations.F90,
	  src/messages.F90, src/tm_equations.F90,
	  testsuite/non_relativistic_systems/01-Li.test (added),
	  src/gsl_interface_f.F90, src/xc.F90, src/Makefile.am,
	  src/splines.F90, src/mrpp.F90, configure.ac,
	  testsuite/relativistic_systems/Cr.test (removed), src/tm.F90,
	  src/potentials.F90, src/pseudostates.F90, src/ps_potentials.F90,
	  testsuite/ape-run_testsuite,
	  testsuite/ape-run_regression_test.pl, src/multiroots_f.F90,
	  src/wave_equations_integrator.F90, src/liboct_parser.F90,
	  testsuite/non_relativistic_systems/Li.test (removed),
	  src/mesh.F90, src/kb.F90, src/kb_potentials.F90 (removed),
	  src/output.F90, src/atom.F90, src/ps_atom.F90, src/states.F90,
	  src/linalg.F90, src/wave_equations_derivs.F90, src/io.F90: *)
	  Finished removing the debug mode at compile time. It is now a
	  "verbose level". *) Fixed a bug in the hamann module. *)
	  Averaging of the relativistic pseudopotentials was not done
	  properly. *) Spin "dimension" is now taken into account in the
	  pseudostates structure. This was important in order to simplify
	  the generation of the Kleinman and Bylander projectors. *)
	  Updated testsuite scripts and tests.

2006-06-06 [r309]  micael:

	* src/ps_io.F90: FHI and Abinit output formats now accpets averaged
	  full relativistic pseudopotentials.

2006-05-31 [r308]  micael:

	* src/mrpp.F90: Bug fixed: MRPP schem knew nothing about the
	  scalar-relativistic equation.

2006-05-31 [r306]  micael:

	* doc/ape.texi, testsuite/Makefile.am, configure.ac,
	  testsuite/non_relativistic_systems/Makefile.am (added),
	  testsuite/ape-run_regression_test.pl.pod (removed),
	  testsuite/relativistic_systems/Makefile.am (added): Release of
	  version 0.7.2

2006-05-30 [r305]  micael:

	* src/mrpp.F90, src/mrpp_equations.F90: It seems the valence
	  wavefunction at the cut-off radius for the MRPP scheme does not
	  need to be positive. In fact, the way this was handled in the
	  code was wrong.

2006-05-29 [r304]  micael:

	* src/potentials.F90: Bug fixed.

2006-05-29 [r303]  micael:

	* src/global.h, src/Makefile.am, configure.ac, src/utilities_f.F90,
	  src/utilities_c.c, src/ape.F90, src/messages.F90: Cleaning of the
	  debug mode.

2006-05-24 [r298]  micael:

	* doc/ape.texi: Fixed http://www.tddft.org/trac/APE/ticket/1.

2006-05-24 [r297]  micael:

	* NEWS: Testing svn.

2006-05-24 [r296]  micael:

	* NEWS: Updated news. (this is an excuse to test the new svn
	  repository and notification system)

2006-03-21 [r295]  micael:

	* libxc/gga_lb.c, libxc/lda_c_vwn.c, libxc/test.c, libxc/xc.h,
	  libxc/xc_f.c, libxc/lda.c, libxc/lda_x.c, libxc/lda_c_amgb.c,
	  libxc/Makefile.am: *) Syncing the libxc in APE with the one in
	  Octopus.

2006-03-20 [r294]  micael:

	* libxc/mgga_x_tpss.c, libxc/gga_lb.c, src/xc.F90,
	  libxc/lda_funcs.c, libxc/xc.h, libxc/xc_f.c, libxc/lda.c,
	  libxc/util.h, src/libxc.F90, libxc/gga_pbe.c, libxc/lda_x.c: *)
	  Added relativisitic corrections to the LDA exchange.

2006-02-21 [r293]  micael:

	* src/mrpp.F90, src/states.F90, src/mrpp_equations.F90: *) MRPP
	  scheme now also works with the scalar-relativistic equation.

2006-02-21 [r292]  micael:

	* src/mrpp.F90, src/pseudostates.F90, src/states.F90,
	  src/mrpp_equations.F90, src/tm_equations.F90: *) Implemented
	  relativistic extension to the MRPP scheme.

2006-02-21 [r291]  micael:

	* src/multiroots_c.c: *) This line should remain commented.

2006-02-21 [r290]  micael:

	* doc/ape.texi, src/mrpp.F90, src/tm.F90, src/mrpp_equations.F90,
	  src/multiroots_c.c, src/tm_equations.F90: *) MRPP are working!

2006-02-16 [r289]  micael:

	* src/mrpp.F90, src/tm.F90, src/states.F90: *) Fixed a couple of
	  bugs.

2006-02-16 [r288]  micael:

	* src/tm.F90, src/tm_equations.F90: *) Bug fixed: relativistic
	  extension to the TM scheme is now working.

2006-02-14 [r285-286]  micael:

	* doc/ape.texi, configure.ac: *) Taging version 0.7.1

	* src/ps_io.F90: *) Bug fixed.

2006-02-14 [r284]  micael:

	* Makefile.am: *) Added some sample files to the distribution.

2006-01-30 [r283]  micael:

	* doc/ape.texi, src/tm.F90, src/states.F90, src/pseudostates.F90:
	  *) Bug fixed: levels of relativistic pseudostates were not
	  ordered properly. *) Added some information about the default
	  core-radii in the manual. *) APE now outputs information about
	  the spin during the pseudopotentials generation.

2006-01-18 [r282]  micael:

	* doc/ape.texi, src/parser_symbols.F90,
	  src/wave_equations_integrator.F90: *) Added parser symbols for
	  the stepping function.

2006-01-18 [r281]  micael:

	* src/kb.F90, src/ps_atom.F90, src/pseudostates.F90: *) Just some
	  cosmetic changes.

2006-01-18 [r280]  micael:

	* doc/ape.texi: *) Updated the manual.

2006-01-18 [r278-279]  micael:

	* sample/Na/Na: *) Updated Na sample file to include the
	  pseudopotentials log. derivatives test.

	* src/atom.F90: *) Atom input information should now on only be
	  writen when subroutine atom_init is called.

2006-01-17 [r277]  micael:

	* src/output.F90: *) A couple of bugs fixed.

2006-01-13 [r276]  micael:

	* src/xc.F90, src/tm.F90, src/hamann.F90, src/ps_atom.F90,
	  src/states.F90, src/pseudostates.F90: *) Updated pseudopotential
	  information output.

2006-01-13 [r275]  micael:

	* src/scf.F90, src/atom.F90: *) The file "ae/info" now includes
	  information about the SCF cycle.

2006-01-13 [r274]  micael:

	* src/output.F90 (added): *) Forgot to add this file.

2006-01-12 [r273]  micael:

	* src/run_ape.F90, src/xc.F90, src/Makefile.am, src/atom.F90,
	  src/ps_atom.F90, src/pseudostates.F90, src/types.F90: *) Changed
	  the way the output to the "info" files is done. *) Cleaned the
	  core correction routines.

2006-01-12 [r272]  fnog:

	* src/ps_io.F90, src/xc.F90, src/types.F90: Core corrections
	  problem solved, ps_io was outputting the wrong core density. Bug
	  remaining: code complains about missing 'pp' directory when
	  writing the 'cc' file (unless 'pp' already exists...)

2006-01-11 [r271]  fnog:

	* src/xc.F90: 3rd derivative of core charge was wrong. New file
	  created in 'pp' directory: 'cc' contains info about core
	  corrections.

2006-01-11 [r270]  fnog:

	* src/xc.F90: A 4*Pi factor was missing in the FHI core correction
	  scheme.

2006-01-11 [r269]  fnog:

	* src/xc.F90, src/pseudostates.F90: Minor bug corrections.

2006-01-11 [r268]  fnog:

	* src/xc.F90, src/pseudostates.F90, src/types.F90: FHI-type core
	  corrections are now available.

2006-01-10 [r267]  micael:

	* src/states.F90: *) APE now checks that there is not more than one
	  orbital with a given set of quantum numbers.

2006-01-10 [r262-264]  micael:

	* TODO: *) Updating TODO list.

	* src/parser_symbols.F90: *) Adding symbols for the
	  PPOutputFileFormat variable.

	* doc/ape.texi: *) Updating manual.

2006-01-09 [r261]  micael:

	* doc/ape.texi, configure.ac: *) preparing to tag version 0.7

2006-01-09 [r260]  micael:

	* src/scf.F90, src/mesh.F90, src/atom.F90, src/units.F90,
	  src/states.F90, src/pseudostates.F90: *) Changed the way the
	  input and output units are defined to make them consistent with
	  Octopus.

2006-01-09 [r259]  micael:

	* src/ps_atom.F90, src/pseudostates.F90, src/ps_potentials.F90: *)
	  Logarithmic derivatives test seems to be working. *) Log.
	  derivatives test variables are now read from the input file.

2006-01-06 [r258]  micael:

	* src/ps_io.F90, src/wave_equations.F90, src/potentials.F90,
	  src/ps_atom.F90, src/hamann.F90, src/states.F90,
	  src/pseudostates.F90, src/ae_potentials.F90: *) Fixed some bugs
	  related to the initialization of derived data types. *) Some more
	  work on the logarithmic derivatives test.

2006-01-06 [r257]  micael:

	* src/wave_equations.F90, src/tm.F90, src/pseudostates.F90: *)
	  Scalar-relativistic equation now works for the pseudopotential
	  generation. This needs some more testing.

2006-01-06 [r256]  micael:

	* src/wave_equations.F90, src/eigensolver.F90, src/states.F90,
	  src/wave_equations_integrator.F90: *) Scalar-relativistic
	  equation is now working for the all-electron calculations.

2006-01-04 [r255]  micael:

	* src/ps_io.F90, src/wave_equations.F90, src/mrpp.F90, src/tm.F90,
	  src/atom.F90, src/eigensolver.F90, src/hamann.F90,
	  src/states.F90, src/parser_symbols.F90,
	  src/wave_equations_derivs.F90, src/mrpp_equations.F90,
	  src/wave_equations_integrator.F90, src/tm_equations.F90: *) Some
	  more work on the scalar-relativistic equation. *) Some cosmetic
	  changes. *) Changed the naming convention for the wavefunctions
	  (I swaped f and g everywhere in the code) in order to use the
	  usual convention for the relativistic case: g is the major
	  component and f is the minor component.

2006-01-04 [r254]  micael:

	* src/pp_data_convert.F90 (removed): *) Forgot to remove this file
	  some time ago.

2006-01-03 [r253]  micael:

	* src/ps_io.F90, src/xc.F90, src/scf.F90, src/splines.F90,
	  src/mrpp.F90, src/tm.F90, src/eigensolver.F90,
	  src/potentials.F90, src/pseudostates.F90, src/ps_potentials.F90,
	  src/ae_potentials.F90, src/wave_equations_integrator.F90,
	  src/run_ape.F90, src/wave_equations.F90, src/hartree.F90,
	  src/mesh.F90, src/kb.F90, src/mix.F90, src/kb_potentials.F90,
	  src/atom.F90, src/hamann.F90, src/ps_atom.F90, src/states.F90,
	  src/mrpp_equations.F90, src/wave_equations_derivs.F90,
	  src/tm_equations.F90: *) Started implementig the
	  scalar-relativistic wave-equation. *) Optimized the computation
	  of the derivatives of the differentials equation. *) It seems a
	  derived data type parameter cannot have a component that is a
	  pointer. The Intel compiler did not complain about this, but the
	  Pathscale one did. So, I had to remove all the NULL_* parameters
	  from the code. As this implied removing almost all the Fortran 95
	  stuff, at the end I just removed it all. This implied a lot of
	  debuging, so I added lots of "push/pop" calls all over the code.

2006-01-03 [r252]  micael:

	* src/run_ape.F90, sample/Na/Na, sample/Cd/Cd,
	  testsuite/non_relativistic_systems/Li.test, sample/Si/Si,
	  src/parser_symbols.F90: *) Run modes should now be "added" in the
	  input file. Update sample input files and tests accordingly.

2006-01-03 [r251]  micael:

	* src/kb.F90, src/states.F90, src/pseudostates.F90: *) APE now
	  computes the KB projectors for the non-relativistic case.

2005-12-07 [r250]  fnog:

	* src/run_ape.F90, src/ps_io.F90, src/xc.F90, src/ps_atom.F90:
	  ABINIT output + Core corrections in FHI output format. There is
	  still a problem with the core charge density: normalization?

2005-12-05 [r249]  micael:

	* testsuite/non_relativistic_systems/Li.test,
	  testsuite/relativistic_systems (added),
	  testsuite/relativistic_systems/Cr.test (added): *) Added some new
	  tests.

2005-11-23 [r248]  micael:

	* src/ps_io.F90: *) Bug fixed in the FHI format.

2005-11-21 [r247]  micael:

	* src/ape2xml.F90 (removed): *) This file should also go.

2005-11-21 [r245-246]  micael:

	* src/ps_io.F90 (added), src/output.F90 (removed): I forgot to
	  remove and add the files.

	* src/Makefile.am, src/ps_atom.F90: *) ape2xml utility is gone. *)
	  Changed the name of the output module. *) Saving and loading the
	  ps_atom structure is now done using the new module.

2005-11-21 [r244]  micael:

	* src/atom.F90: *) Code now stops if someone tries to do
	  Relativistic-SDFT calculations.

2005-11-10 [r243]  micael:

	* src/output.F90: *) Added FHI pseudopotentials format.

2005-11-09 [r242]  micael:

	* src/run_ape.F90, src/Makefile.am, src/output.F90, src/atom.F90,
	  src/ps_atom.F90: *) pp_data_convert utility is gone. For now, I
	  moved it to the output module.

2005-11-08 [r240-241]  micael:

	* src/parser_symbols.F90: *) Removed some unused symbols and added
	  a new one.

	* doc/ape.texi: *) Small update to the manual.

2005-11-03 [r239]  micael:

	* sample/Cd/Cd (added), sample/Cd (added), sample/Si/Si (added),
	  sample/Si (added): *) Added some sample input files.

2005-11-03 [r238]  micael:

	* sample/Na/Na, sample/Ti/Ti.ae, sample/Cu/Cu.ae,
	  src/parser_symbols.F90: *) Added parser symbols for the
	  exchange-correlation functionals. Sample input files updated
	  accordingly.

2005-11-02 [r237]  micael:

	* src/hamann.F90, src/pseudostates.F90: *) APE now knows the
	  difference between the matching radius and the core radius.

2005-11-02 [r236]  micael:

	* src/hamann.F90: *) I forced the pseudo wavefunctions beyond the
	  matching radius to be equal to the all-electron wavefunctions.
	  This seems to fix the problems with the Hamann scheme and the
	  Dirac equation.

2005-10-31 [r235]  micael:

	* src/hamann.F90: *) Bug fixed.

2005-10-30 [r234]  micael:

	* src/wave_equations.F90, src/hamann.F90, src/states.F90: *) Again
	  there was a problem with the hamann scheme in the relativistic
	  case: all-electron wavefunctions should obviously be the
	  relativistic ones.

2005-10-30 [r233]  micael:

	* src/pseudostates.F90: *) Bug fixed.

2005-10-30 [r232]  micael:

	* libxc/Makefile.am: *) Syncing with the latest version of the
	  libxc.

2005-10-28 [r231]  micael:

	* libxc/xc.h, libxc/xc_f.c, libxc/lda.c, libxc/util.h,
	  libxc/lda_c_pw.c: *) Syncing with the latest version of the
	  libxc.

2005-08-29 [r230]  micael:

	* libxc/mgga.c (added), libxc/gga_lb.c (added), libxc/mgga_x_tpss.c
	  (added), libxc/lda_c_pz.c (added), libxc/util.c (added),
	  src/Makefile.am, libxc/xc_f.c (added), libxc (added),
	  libxc/test.c (added), libxc/xc.h (added), configure.ac,
	  libxc/util.h (added), libxc/gga_pbe.c (added), libxc/lca_lch.c
	  (added), libxc/mgga_c_tpss.c (added), Makefile.am, libxc/lda_x.c
	  (added), libxc/Makefile.am (added), libxc/lda_c_amgb.c (added),
	  libxc/lda_c_vwn.c (added), libxc/lca_omc.c (added),
	  libxc/lda_funcs.c (added), libxc/gga.c (added), libxc/lca.c
	  (added), libxc/lda.c (added), libvxc (removed), libxc/lda_c_pw.c
	  (added): *) Included latest version of the libxc. I changed the
	  name of the source directory to make it exactly equal to the one
	  distributed with Octopus. This way, both liboct_parser and libxc
	  are just a copies of the directories found in the latest version
	  of Octopus.

2005-08-29 [r229]  micael:

	* liboct_parser/grammar.c (added), liboct_parser/parse_exp.c
	  (added), src/Makefile.am, libvxc/Makefile.am,
	  liboct_parser/symbols.c (added), liboct_parser/Makefile.am
	  (added), configure.ac, liboct_parser/symbols.h (added),
	  liboct_parser/liboct_parser.h (added), src/pseudostates.F90,
	  Makefile.am, liboct_parser/parser_f.c (added),
	  liboct_parser/gsl_userdef.c (added), src/liboct_parser.F90,
	  liboct_parser/gsl_userdef.h (added), liboct_parser/parse.c
	  (added), src/string_f.c (removed), liboct_parser/string_f.c
	  (added), liboct_parser/grammar.y (added), src/states.F90,
	  liboct_parser (added), src/string_f.h (removed),
	  liboct_parser/string_f.h (added), src/ape.F90: *) Include the
	  latest version of the liboct_parser. It will be distributed with
	  the source.

2005-08-29 [r228]  micael:

	* testsuite/non_relativistic_systems/Li.test: *) Bug fixed.

2005-08-29 [r227]  micael:

	* src/xc.F90, src/splines.F90, src/mrpp.F90, src/atom.F90,
	  src/tm.F90, src/potentials.F90, src/hamann.F90, src/states.F90,
	  src/ps_potentials.F90, src/mrpp_equations.F90,
	  src/ae_potentials.F90, src/tm_equations.F90,
	  src/pp_data_convert.F90: *) Removed elemental functions.

2005-07-20 [r226]  micael:

	* testsuite/ape-run_testsuite: *) Bug fixes.

2005-07-11 [r224-225]  micael:

	* src/states.F90: *) The ifort compiler did not like these lines.

	* src/wave_equations_integrator.F90: *) Bug fixed: a couple of
	  lines disappeared nine months ago...

2005-07-10 [r223]  micael:

	* share/HGH/Makefile.am, configure.ac, Makefile.am,
	  share/Makefile.am (added): *) Testsuite and HGH potentials are
	  now installed in the share directory.

2005-07-08 [r222]  micael:

	* testsuite/Makefile.am: *) Small bug fix.

2005-07-08 [r221]  micael:

	* testsuite/non_relativistic_systems/Li.test (added),
	  testsuite/Makefile.am (added), configure.ac, Makefile.am,
	  testsuite (added), testsuite/ape-run_regression_test.pl (added),
	  testsuite/ape-run_testsuite (added),
	  testsuite/ape-run_regression_test.pl.pod (added),
	  testsuite/non_relativistic_systems (added): *) New testsuite. I
	  took the testsuite from Octopus and adapted it.

2005-07-08 [r219-220]  micael:

	* doc/ape.texi: *) Small update to the manual.

	* src/scf.F90, src/messages.F90: *) Messages that go to a file are
	  now always writen.

2005-07-08 [r218]  micael:

	* src/ps_atom.F90, src/states.F90, src/pseudostates.F90: *) Changed
	  (again) the routines to get the default core radii. *) Updated
	  the pseudopotential information output.

2005-07-08 [r217]  micael:

	* src/eigensolver.F90, src/ps_potentials.F90,
	  src/ae_potentials.F90: *) Bug fixed: the latest changes to the
	  libxc introduced modifications to the tail of the xc potentials,
	  so I had to change the routine to compute the classical turning
	  point. *) Removed the changes to the eigensolver that were
	  introduced to fix a bug related to the previous one.

2005-07-08 [r216]  micael:

	* src/hamann.F90: *) Added debug information to the hamann
	  routines.

2005-06-17 [r215]  micael:

	* src/run_ape.F90, src/mrpp.F90, src/tm.F90, src/hamann.F90,
	  src/ps_atom.F90, src/pseudostates.F90, src/states.F90: *) Default
	  cut-off radii are working again. *) Some more work on the PP
	  output. *) Now on, when initialized, the pseudostates contain the
	  information of the corresponding all-electron states and it is
	  changed during the PP generation.

2005-06-16 [r213-214]  micael:

	* sample/Na/Na, sample/Ti/Ti.ae, sample/Cu/Cu.tm, sample/Cu/Cu.ae,
	  sample/Ti/Ti.mrpp, sample/Ti/Ti.tm, sample/Cu/Cu.mrpp: *)
	  Updating sample input files.

	* src/run_ape.F90, src/Makefile.am, src/atom.F90, src/output.F90,
	  src/ps_atom.F90: *) All the files in the "ae" and "pp"
	  directories are now written at the same time. *) Also, now all
	  the files are always writen (for example: one cannot choose
	  anymore to write or not the density after an all-electron
	  calculation) *) The output module is now empty. Later it will be
	  used to choose the output format in order to make the various
	  functions easier to plot.

2005-06-16 [r212]  micael:

	* src/output.F90, src/atom.F90, src/ps_atom.F90,
	  src/pseudostates.F90, src/states.F90: *) Changed output so that
	  the "info" files in the "ae" and "pp" directories are always
	  consistent with the data stored in the "data" file. *) Got ride
	  of the title string that was written in all the output files
	  because it was not really usefull.

2005-06-16 [r211]  micael:

	* src/run_ape.F90, src/xc.F90, src/mesh.F90, src/kb_potentials.F90,
	  src/output.F90, src/atom.F90, src/potentials.F90,
	  src/ps_atom.F90, src/pseudostates.F90, src/states.F90,
	  src/ps_potentials.F90, src/ae_potentials.F90, src/ape2xml.F90,
	  src/pp_data_convert.F90: *) Changed the name of some routines in
	  order to have a consistent naming scheme. *) Changed the place
	  were the atom and ps_atom information is saved. *) Some changes
	  in the output.

2005-06-15 [r210]  micael:

	* sample/Na/Na (added), sample/Na (added): *) New sample input
	  file.

2005-06-15 [r209]  micael:

	* src/atom.F90, src/states.F90: *) Removed some duplicated stuff
	  related to the output.

2005-06-15 [r208]  micael:

	* src/xc.F90, src/ps_atom.F90, src/states.F90,
	  src/pseudostates.F90, src/pp_data_convert.F90: *) Implemented
	  non-linear core-corrections.

2005-06-07 [r207]  micael:

	* TODO: *) Update the TODO list.

2005-06-07 [r205-206]  micael:

	* src/kb.F90, src/ps_atom.F90, src/pseudostates.F90,
	  src/states.F90: *) Bug fixed: the ghosts test was done using a
	  non-screened potential.

	* src/eigensolver.F90: *) Changed the way the eigensolver
	  recognizes unbound states to include a new situation: sometimes
	  the logarithmic derivatives differences function is non
	  continuous. *) Commented the code a bit better.

2005-06-06 [r204]  micael:

	* src/run_ape.F90, src/kb.F90 (added), src/Makefile.am,
	  src/ps_atom.F90, src/states.F90, src/pseudostates.F90,
	  src/parser_symbols.F90: *) New run mode to compute the KB
	  energies and to test the KB pseudopotential for ghost states.

2005-06-06 [r203]  micael:

	* src/pp_data_convert.F90: *) Bug fixes.

2005-06-05 [r202]  micael:

	* src/ps_atom.F90: *) Bug fixed: one of the components of the
	  ps_atom derived data type was not writen to the restart file.

2005-06-03 [r201]  micael:

	* src/Makefile.am, src/potentials.F90, src/ps_atom.F90: *) Bug
	  fixe: potentials were not allocated when reading then from a
	  file. *) Cleaned the use of use in module ps_atom.

2005-06-03 [r199-200]  micael:

	* src/Makefile.am: *) Bug fixed: I forgot to remove some
	  dependencies.

	* src/run_ape.F90, src/Makefile.am, src/output.F90, src/atom.F90,
	  src/atom_output.F90 (removed), src/ps_atom.F90 (added),
	  src/ape2xml.F90: *) Broke module atom.F90 in two.

2005-05-23 [r198]  micael:

	* src/libxc.F90, src/libvxc.F90 (removed): *) Forgot to update one
	  file. *) Removed file libvxc.F90 (I forgot to remove it during a
	  previous commit).

2005-05-23 [r197]  micael:

	* libvxc/lca_lch.c (added), src/xc.F90, libvxc/mgga_c_tpss.c,
	  libvxc/lda_x.c, libvxc/Makefile.am, libvxc/lca_omc.c (added),
	  libvxc/lda_funcs.c, libvxc/lca.c (added), libvxc/lda.c,
	  libvxc/lda_c_pw.c, libvxc/config.h, libvxc/gga_lb.c,
	  libvxc/mgga_x_tpss.c, libvxc/xc.h, libvxc/xc_f.c, libvxc/util.h,
	  libvxc/gga_pbe.c: *) Updating the libxc.

2005-05-20 [r196]  micael:

	* src/global.h (added): *) Forgot this file.

2005-05-20 [r195]  micael:

	* src/gsl_interface_f.F90, src/xc.F90, src/scf.F90,
	  src/Makefile.am, src/splines.F90, src/mrpp.F90, src/tm.F90,
	  src/eigensolver.F90, src/potentials.F90, src/pseudostates.F90,
	  src/ps_potentials.F90 (added), src/multiroots_f.F90,
	  src/ae_potentials.F90 (added), src/wave_equations_integrator.F90,
	  src/run_ape.F90, src/mesh.F90, src/kb_potentials.F90 (added),
	  src/atom.F90, src/libxc.F90, src/hamann.F90, src/types.F90,
	  src/ape.F90, src/linalg.F90, src/mrpp_equations.F90,
	  src/wave_equations_derivs.F90, src/messages.F90, src/ape2xml.F90,
	  src/pp_data_convert.F90, src/tm_equations.F90: *) Separated the
	  potentials module in three parts: one for the all-electron
	  potentials, another one for the pseudopotentials and a third one
	  for the KB projectors. The potentials module now is just an
	  "interface" for these three modules. In the process, I simplified
	  some routines. *) Added the ASSERT pre-processor directive.

2005-03-17 [r194]  micael:

	* src/scf.F90, src/mrpp.F90, src/atom_output.F90, src/tm.F90,
	  src/eigensolver.F90, src/potentials.F90, src/pseudostates.F90,
	  src/wave_equations_integrator.F90, src/run_ape.F90, src/atom.F90,
	  src/hamann.F90, src/states.F90, src/wave_equations_derivs.F90,
	  src/mrpp_equations.F90, src/pp_data_convert.F90,
	  src/tm_equations.F90: *) Bug fixed in pseudostates. *) First step
	  towards including the KB projectors: there are now 3 different
	  potential types in module potential. The KB type is still empty.
	  *) Second step: the fuctions that return the value of the
	  potential at a certain point are now l-dependent.

2005-03-17 [r193]  micael:

	* src/Makefile.am: *) Bug fixed: the ape2xml linking options and
	  dependencies were wrong.

2005-03-14 [r192]  micael:

	* TODO (added): *) Added a TODO file.

2005-02-24 [r191]  fnog:

	* share/HGH/B.hgh (added), share/HGH/Ca.hgh (added),
	  share/HGH/Nb_sc.hgh (added), share/HGH/F.hgh (added),
	  share/HGH/configurations (added), share/HGH/Zn.hgh (added),
	  share/HGH/H.hgh (added), share/HGH/Rb_sc.hgh (added),
	  share/HGH/Cr_sc.hgh (added), share/HGH/Tb_sc.hgh (added),
	  share/HGH/Er_sc.hgh (added), share/HGH/Zr.hgh (added),
	  share/HGH/N.hgh (added), share/HGH/Yb_sc.hgh (added),
	  share/HGH/Ir_sc.hgh (added), share/HGH/P.hgh (added),
	  share/HGH/Co.hgh (added), share/HGH/Sc.hgh (added),
	  share/HGH/V.hgh (added), share/HGH/Cs.hgh (added),
	  share/HGH/Pr_sc.hgh (added), share/HGH/Se.hgh (added),
	  share/HGH/Cu.hgh (added), share/HGH/Ba_sc.hgh (added),
	  share/HGH/Ca_sc.hgh (added), share/HGH/Sr_sc.hgh (added),
	  share/HGH/Si.hgh (added), share/HGH/Ga_sc.hgh (added),
	  share/HGH/Zr_sc.hgh (added), share/HGH/La_sc.hgh (added),
	  share/HGH/Na_sc.hgh (added), share/HGH/Ta_sc.hgh (added),
	  share/HGH/Li_sc.hgh (added), share/HGH/Ni_sc.hgh (added),
	  share/HGH/He.hgh (added), share/HGH/Hg.hgh (added),
	  share/HGH/Dy_sc.hgh (added), share/HGH/Ti_sc.hgh (added),
	  share/HGH/Makefile.am (added), share/HGH/Xe.hgh (added),
	  share/HGH/Po.hgh (added), share/HGH/K_sc.hgh (added),
	  share/HGH/Tl.hgh (added), share/HGH/Al.hgh (added),
	  share/HGH/Rh_sc.hgh (added), share/HGH/Ar.hgh (added),
	  share/HGH/Mg.hgh (added), share/HGH/At.hgh (added),
	  share/HGH/In.hgh (added), share/HGH/Ir.hgh (added),
	  share/HGH/Mo.hgh (added), share/HGH/Ag_sc.hgh (added),
	  share/HGH/Ba.hgh (added), share/HGH/Hg_sc.hgh (added), share
	  (added), share/HGH/Co_sc.hgh (added), share/HGH/Be.hgh (added),
	  share/HGH/Mg_sc.hgh (added), share/HGH/Bi.hgh (added),
	  share/HGH/Ho_sc.hgh (added), share/HGH (added), share/HGH/Nb.hgh
	  (added), share/HGH/Mo_sc.hgh (added), share/HGH/Re.hgh (added),
	  share/HGH/C.hgh (added), share/HGH/Hf_sc.hgh (added),
	  share/HGH/Cd.hgh (added), share/HGH/Ru.hgh (added),
	  share/HGH/Ga.hgh (added), share/HGH/I.hgh (added),
	  share/HGH/K.hgh (added), share/HGH/Ge.hgh (added),
	  share/HGH/In_sc.hgh (added), share/HGH/Y_sc.hgh (added),
	  share/HGH/O.hgh (added), share/HGH/Cl.hgh (added),
	  share/HGH/Mn_sc.hgh (added), share/HGH/S.hgh (added),
	  share/HGH/Sb.hgh (added), share/HGH/Cr.hgh (added),
	  share/HGH/W.hgh (added), share/HGH/Y.hgh (added),
	  share/HGH/Be_sc.hgh (added), share/HGH/Zn_sc.hgh (added),
	  share/HGH/Kr.hgh (added), share/HGH/Ce_sc.hgh (added),
	  share/HGH/Fe_sc.hgh (added), share/HGH/Sn.hgh (added),
	  share/HGH/Os.hgh (added), share/HGH/Sr.hgh (added),
	  share/HGH/Au_sc.hgh (added), share/HGH/Re_sc.hgh (added),
	  share/HGH/Cu_sc.hgh (added), share/HGH/Eu_sc.hgh (added),
	  share/HGH/Pb.hgh (added), share/HGH/Pm_sc.hgh (added),
	  share/HGH/Pd.hgh (added), share/HGH/Li.hgh (added),
	  share/HGH/Ta.hgh (added), share/HGH/Sm_sc.hgh (added),
	  share/HGH/Lu_sc.hgh (added), share/HGH/Tm_sc.hgh (added),
	  share/HGH/Tc.hgh (added), share/HGH/Te.hgh (added),
	  share/HGH/Cd_sc.hgh (added), share/HGH/Ru_sc.hgh (added),
	  share/HGH/Ti.hgh (added), share/HGH/Gd_sc.hgh (added),
	  share/HGH/Pt.hgh (added), share/HGH/Nd_sc.hgh (added),
	  share/HGH/Ag.hgh (added), share/HGH/Pd_sc.hgh (added),
	  share/HGH/W_sc.hgh (added), share/HGH/As.hgh (added),
	  share/HGH/Tl_sc.hgh (added), share/HGH/Au.hgh (added),
	  share/HGH/Pt_sc.hgh (added), share/HGH/Mn.hgh (added),
	  share/HGH/Fe.hgh (added), share/HGH/V_sc.hgh (added),
	  share/HGH/Sc_sc.hgh (added), share/HGH/Cs_sc.hgh (added),
	  share/HGH/Tc_sc.hgh (added), share/HGH/Na.hgh (added),
	  share/HGH/Ne.hgh (added), share/HGH/Rb.hgh (added),
	  share/HGH/Br.hgh (added), share/HGH/Os_sc.hgh (added),
	  share/HGH/Ni.hgh (added), share/HGH/Rh.hgh (added),
	  share/HGH/Rn.hgh (added): FNOG: HGH PP parameters added to the
	  share directory

2005-02-24 [r190]  fnog:

	* NEWS: FNOG: Test

2005-02-24 [r189]  fnog:

	* NEWS: FNOG: Announcement of the mailing lists

2005-02-24 [r188]  fnog:

	* src/Makefile.am, AUTHORS: FNOG: Insert ape2xml project in
	  Makefile

2005-02-24 [r186-187]  fnog:

	* src/ape2xml.F90: FNOG: Start of the XML output converter
	  (really!)

	* src/ape2xml.F90 (added): FNOG: Start of the XML output converter

2005-01-21 [r185]  micael:

	* libvxc/mgga_c_tpss.c (added), libvxc/lda_c_amgb.c (added),
	  libvxc/lda_c_vwn.c (added), libvxc/lda_funcs.c (added),
	  libvxc/gga.c (added), libvxc/lda_x.F90 (removed),
	  libvxc/lda_c_pw.c (added), libvxc/config.h (added),
	  libvxc/lda_c_pz.c (added), libvxc/gga_c.F90 (removed),
	  libvxc/lda.F90 (removed), libvxc/undef.F90 (removed),
	  libvxc/util.c (added), src/libxc.F90 (added), libvxc/xc_f.c
	  (added), libvxc/util.h (added), src/xc.F90, libvxc/double.F90
	  (removed), libvxc/lda_x.c (added), libvxc/Makefile.am,
	  src/Makefile.am, libvxc/single.F90 (removed), src/potentials.F90,
	  libvxc/lda.c (added), libvxc/gga_x.F90 (removed), libvxc/gga.F90
	  (removed), libvxc/mgga.c (added), libvxc/mgga_x_tpss.c (added),
	  libvxc/gga_lb.c (added), src/atom.F90, libvxc/lda_c.F90
	  (removed), libvxc/xc.h (added), libvxc/gga_pbe.c (added): *) APE
	  now uses the XC library writen by M. Marques.

2004-11-16 [r183-184]  micael:

	* src/mrpp_equations.F90 (added), src/tm_equations.F90 (added): *)
	  Changes to make multiroots solver more stable and to allow
	  compiling the code with some older compilers. *) MRPP scheme
	  seems to be working.

	* Makefile.am: *) Updated extra files to make the distribution.

2004-11-16 [r182]  micael:

	* src/Makefile.am, src/mrpp.F90, src/tm.F90, src/multiroots_f.F90,
	  src/multiroots_c.c: *) Changes to make multiroots solver more
	  stable and to allow compiling the code with some older compilers.
	  *) MRPP scheme seems to be working.

2004-11-15 [r181]  micael:

	* src/gsl_interface_f.F90, src/gsl_interface_c.c, src/mrpp.F90,
	  src/tm.F90, src/pseudostates.F90, src/linalg.F90,
	  src/multiroots_f.F90, src/multiroots_c.c: *) Rewrote the TM and
	  MRPP modules. TM is now much faster. MRPP seems to be working.

2004-11-11 [r180]  micael:

	* src/output.F90: *) Changed the default title.

2004-11-11 [r179]  micael:

	* sample/Cu/Cu.tm (added), sample/Cu/Cu.ae (added), sample/Cu
	  (added), sample/Cu/Cu.mrpp (added): *) New sample files for
	  Copper.

2004-11-09 [r178]  micael:

	* src/eigensolver.F90, src/wave_equations_integrator.F90: *) Bug
	  fixes.

2004-11-09 [r177]  micael:

	* src/potentials.F90, src/eigensolver.F90: *) Eigensolver ev_guess
	  is gone. It was causing too many problems. *) Changed the e_min
	  routine so it can deal properly with pseudopotentials. Now, e_min
	  = min(potential) when we have a pseudopotential. *) Bug fixed in
	  routine find_eigenvalue. It was not returning the eigenvalue
	  properly for unbound states. *) There is a new routine do
	  deallocate the brackets.

2004-11-09 [r176]  micael:

	* src/pseudostates.F90: *) Bug fixed.

2004-11-09 [r175]  micael:

	* src/eigensolver.F90: *) Merged some routines.

2004-11-09 [r174]  micael:

	* src/wave_equations.F90, src/wave_equations_derivs.F90,
	  src/wave_equations_integrator.F90: *) Merged some routines.

2004-11-04 [r173]  micael:

	* src/scf.F90, src/mrpp.F90, src/eigensolver.F90, src/states.F90:
	  *) eigensolver_type and eigensolver_init are gone.

2004-11-04 [r172]  micael:

	* sample/Ti (added), sample/Ti/Ti.ae (added), sample (added),
	  sample/Ti/Ti.mrpp (added), sample/Ti/Ti.tm (added): *) Added
	  sample input files to generato both Troullier-Martins and MRPP
	  pseudopotentials for Titanium.

2004-11-04 [r171]  micael:

	* src/mrpp.F90, src/atom.F90, src/potentials.F90,
	  src/eigensolver.F90, src/states.F90, src/pseudostates.F90: *)
	  Eigensolver now uses makes use of a guess eigenvalue. There is
	  also a new debug routine. *) PPs self-consistency is checked. *)
	  New routine to add something to a pseudopotential. *) PPs
	  unscreening routine is gone. There is now a routine that returns
	  the screening. *) MRPP routine now uses the multiroots solver.
	  Also fixed several bugs.

2004-11-03 [r170]  micael:

	* src/pseudostates.F90: *) Bug fixed.

2004-11-03 [r169]  micael:

	* src/states.F90: *) ps_orbitals quantum numbers now refer to the
	  pseudopotentials and not the all-electron potential (this means
	  the pseudowavefunctions number of nodes agrees with the quantum
	  numbers)

2004-11-03 [r168]  micael:

	* src/states.F90, src/pseudostates.F90: *) Rewrote the
	  ps_orbitals_init routine. *) There is now a "label" variable in
	  the orbital_type data type.

2004-11-02 [r167]  micael:

	* src/wave_equations.F90, src/atom_output.F90,
	  src/pseudostates.F90, src/states.F90: *) Simplified the orbitals
	  labels and the output filenames.

2004-11-02 [r165-166]  micael:

	* src/scf.F90: *) Changed the labels. *) Changed the way the
	  unoccupied levels are dealt in the SCF cycle.

	* src/wave_equations.F90, src/states.F90: *) Changed the labels. *)
	  Changed the way the unoccupied levels are dealt in the SCF cycle.

2004-11-02 [r164]  micael:

	* src/pseudostates.F90: *) Bug fixed: not all memory was
	  deallocated in routine pseudostates_generation

2004-11-02 [r163]  micael:

	* src/atom.F90: *) Changed the name of routine ps_atom_solve.

2004-11-02 [r161-162]  micael:

	* src/pseudostates.F90: Bug fixed: valence and semi-core states had
	  the wrong index.

	* src/run_ape.F90: *) Made sure the "exit" instruction is always
	  the last to be executed.

2004-10-29 [r160]  micael:

	* src/Makefile.am, src/mrpp.F90, src/tm.F90, src/multiroots_f.F90
	  (added), src/multiroots_c.c (added): *) There is now a module to
	  use the multiroots solver from GSL. *) TM scheme now uses the
	  multiroots solver from GSL.

2004-10-29 [r159]  micael:

	* src/odeint.c: *) Header was missing.

2004-10-29 [r156-158]  micael:

	* src/tm.F90: *) Removed the debug calls "*_sub" to two routines in
	  order to make the debug output easier to read.

	* src/scf.F90: *) The number of the current iteration is now
	  printed at the same time than the eigenvalues.

	* src/eigensolver.F90: *) Changed eigensolver subroutines to
	  functions.

2004-10-28 [r155]  micael:

	* src/potentials.F90, src/odeint.c, src/wave_equations_derivs.F90,
	  src/wave_equations_integrator.F90: *) Added routines to monitor
	  some variables in debug mode. *) First application of the
	  previous routines: if there is a problem with the ODE solver, in
	  debug mode, some information is written to the debug_info
	  directory just before the program dies.

2004-10-28 [r154]  micael:

	* src/Makefile.am, configure.ac, src/messages.F90: *) Now debug
	  mode is a compile mode.

2004-10-27 [r153]  micael:

	* src/xc.F90, src/scf.F90, src/Makefile.am, src/mrpp.F90,
	  src/tm.F90, src/atom_output.F90, src/utilities_f.F90,
	  src/potentials.F90, src/eigensolver.F90, src/pseudostates.F90,
	  src/run_ape.F90, src/wave_equations.F90, src/output.F90,
	  src/atom.F90, src/utilities_c.c, src/hamann.F90, src/states.F90,
	  src/messages.F90, src/io.F90 (added), src/pp_data_convert.F90: *)
	  New debug mode.

2004-10-27 [r152]  micael:

	* src/wave_equations.F90, src/mrpp.F90, src/tm.F90,
	  src/eigensolver.F90, src/states.F90: *) MRPP scheme almost
	  implemented. I am commiting now, because I want to do other
	  things before finishing it. *) Some changes in the eigensolver so
	  the emin routine can deal with a pseudopotential. *) Changed some
	  routines from the TM scheme so the MRPP scheme can use them.

2004-10-26 [r151]  micael:

	* src/mrpp.F90, src/tm.F90, src/hamann.F90, src/states.F90,
	  src/pseudostates.F90: *) Changed the name and the arguments order
	  in the PPs generation routines. *) More work to implement the
	  MRPP scheme.

2004-10-26 [r150]  micael:

	* src/pp_data_convert.F90: *) APE now prints some nice information
	  in the second line of the Octopus format.

2004-10-22 [r149]  micael:

	* src/wave_equations.F90, src/atom.F90, src/tm.F90,
	  src/pseudostates.F90, src/states.F90, src/pp_data_convert.F90: *)
	  Some changes to make the code compile with the NAG compiler. *)
	  Removed some unused variables.

2004-10-22 [r148]  micael:

	* src/pp_data_convert.F90: *) Bugs fixed in the Octopus format:
	  valence charge was missing a 4*Pi factor, there were some
	  problems with the spline interpolation for the new mesh and the
	  number of orbitals in the "rel" mode was wrong.

2004-10-22 [r147]  micael:

	* src/tm.F90: *) Bug fixed: charged associated to the minor
	  component of the relativistic wavefunctions beyond the cutoff
	  radius was not transfered to the pseudo-charge inside the cutoff
	  radius.

2004-10-21 [r146]  micael:

	* src/states.F90, src/pp_data_convert.F90: *) Bug fixed: there were
	  a couple of bugs in the Octopus PP format related to the
	  relativistic PPs.

2004-10-21 [r145]  micael:

	* src/wave_equations.F90, src/hamann.F90, src/states.F90: *) Undone
	  some changes I had introduced before, because there were of no
	  use and could lead to some errors.

2004-10-21 [r144]  micael:

	* configure.ac, Makefile.am, src/pp_data_convert.F90: *) Now the
	  configure script will only detect liboct_parser version 1.1.

2004-10-21 [r143]  micael:

	* doc/ape.texi: *) More updates to the manual.

2004-10-21 [r141-142]  micael:

	* src/parser_symbols.F90: *) Changed a symbol.

	* doc/ape.texi: *) Uptates to the manual.

2004-10-21 [r140]  micael:

	* src/atom.F90, src/pseudostates.F90, src/states.F90,
	  src/parser_symbols.F90, src/pp_data_convert.F90: *) Changed the
	  name of some variables.

2004-10-20 [r138-139]  micael:

	* doc/ape.texi: *) Some updates to the manual. Still much to do.

	* sample (removed): *) Changed the name of the sample input file
	  and added a new one for gold.

2004-10-20 [r137]  micael:

	* src/mesh.F90, src/atom_output.F90, src/atom.F90, src/units.F90,
	  src/parser_symbols.F90: *) Parser symbols for MeshType *) Some
	  small changes to the messages.

2004-10-20 [r136]  micael:

	* src/ape.F90: *) AE is now able to read the input from the
	  standard input. This means one can do the following: "ape <
	  filename".

2004-10-20 [r135]  micael:

	* src/potentials.F90, src/wave_equations_integrator.F90: *) Just
	  correcting some message errors.

2004-10-20 [r134]  micael:

	* src/states.F90: *) Deleted routine orbitals_get_wf.

2004-10-20 [r133]  micael:

	* src/atom.F90, src/states.F90: *) Changed the format of the
	  Orbitals block.

2004-10-19 [r132]  micael:

	* src/atom.F90, src/tm.F90, src/pseudostates.F90,
	  src/pp_data_convert.F90: *) Bug fixes in the relativistic PPs and
	  the j average of those PPs. *) Implemented relativistic PPs in
	  the pp_data_convert utility.

2004-10-18 [r131]  micael:

	* src/atom_output.F90, src/pseudostates.F90, src/states.F90: *)
	  Pseudo-wavefunctions are now printed in their own files.

2004-10-18 [r130]  micael:

	* src/states.F90, src/pseudostates.F90: *) Spin polarized
	  pseudopotentials are now converted to non spin-polarized
	  pseudopotentials so that the core polarization is zero.

2004-10-18 [r128-129]  micael:

	* src/tm.F90: *) Forgot to remove these "debug" lines...

	* src/atom.F90, src/tm.F90, src/pseudostates.F90, src/states.F90,
	  src/parser_symbols.F90, src/pp_data_convert.F90: j averge of the
	  relativistic pseudopotentials inplemented. *) There is a new flag
	  "reltype". *) Changed again the pseudostates_init routine. Now it
	  takes into account the "reltype" and the fact that for certain
	  pseudostates we a orbital for each j value. *) Splited
	  tm_ps_potential in two and corrected some bugs.

2004-10-15 [r126-127]  micael:

	* src/wave_equations.F90, src/hamann.F90, src/states.F90,
	  src/wave_equations_integrator.F90: *) Hamman scheme now works
	  with Dirac equation. At least it should...

	* src/tm.F90: *) Removed fp. The wavefunction derivative is now
	  stored in g.

2004-10-15 [r125]  micael:

	* src/wave_equations.F90, src/tm.F90, src/hamann.F90,
	  src/eigensolver.F90, src/states.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90:
	  *) Merged schrodinger_wavefunction with dirac_wavefunction and
	  schrodinger_ld_diff with dirac_ld_diff *) Removed orbital_type
	  component fp. When using the Schrodinger equation, the
	  wavefunction derivative is stored in component g. *) When using
	  the Dirac equation, the major component is now stored in
	  orbital_type component f and the minor component in component g.

2004-10-15 [r124]  micael:

	* src/wave_equations.F90, src/mrpp.F90, src/tm.F90, src/hamann.F90,
	  src/eigensolver.F90: *) Created routines in wave_equations module
	  to choose the appropriate wave equation to use.

2004-10-15 [r122-123]  micael:

	* src/atom_output.F90, src/states.F90: *) Removed another "wave_eq"
	  argument from a routine.

	* src/pseudostates.F90, src/states.F90, src/pp_data_convert.F90: *)
	  Orbital variable in pseudostate_type is now an array. I had to
	  change some routines and to create new ones.

2004-10-14 [r121]  micael:

	* src/scf.F90, src/atom_output.F90, src/atom.F90, src/states.F90:
	  *) Removed the use of the "wave_eq" variable from some routines.

2004-10-14 [r120]  micael:

	* src/states.F90: *) Bug fixed: display of the wavefunctions info
	  was not working properly.

2004-10-14 [r119]  micael:

	* src/Makefile.am: *) Bug fixed: some dependencies were wrong.

2004-10-14 [r118]  micael:

	* src/scf.F90, src/Makefile.am, src/tm.F90, src/atom_output.F90,
	  src/eigensolver.F90, src/pseudostates.F90, sample/inp.ape,
	  src/liboct_parser.F90, src/wave_equations_integrator.F90,
	  src/run_ape.F90, src/mix.F90, src/atom.F90, src/states.F90,
	  src/parser_symbols.F90 (added), src/ape.F90,
	  src/pp_data_convert.F90: *) APE now uses oct_parser version 1.1
	  *) Added parser symbols *) Renamed some input variables
	  (Polarization and Relativistic) *) Logical variable "rel" changed
	  to an integer named "wave_eq"

2004-09-30 [r117]  micael:

	* src/xc.F90, src/states.F90, src/pseudostates.F90,
	  src/wave_equations_integrator.F90, src/pp_data_convert.F90: *)
	  Bug fixes to make the code compile and run with the NAG compiler.

2004-09-30 [r116]  micael:

	* configure.ac: *) Changed version number to 0.6

2004-09-29 [r115]  micael:

	* src/potentials.F90, src/pseudostates.F90: *) Bug fixed:
	  unscreening of spin-polarized pseudopotentials was wrong.

2004-09-29 [r114]  micael:

	* src/potentials.F90, src/pseudostates.F90, src/states.F90: *) Bug
	  fixed in states. The routine ps_orbitals_init did not take into
	  acount the spin channels. *) Changed the order of the
	  spin-channels.

2004-09-29 [r113]  micael:

	* src/pp_data_convert.F90: *) Bug fixed: valence charge was not
	  writen properly.

2004-09-29 [r112]  micael:

	* src/wave_equations.F90: *) Bug fixed: name of files when having
	  spin-polarized calculations was wrong.

2004-09-22 [r111]  micael:

	* src/mesh.F90: *) mesh_output_params now writes the mesh
	  parameters "a" and "b".

2004-09-22 [r110]  micael:

	* src/mesh.F90, src/atom.F90, src/atom_output.F90, src/states.F90,
	  sample/inp.ape, src/pp_data_convert.F90: *) Changed the mesh
	  input and the mesh generation. *) Bug fixed: the mesh input did
	  not take into acount the units. *) New routines to save and read
	  the mesh and to output the mesh parameters. *) Removed the charge
	  function overload in module states.

2004-09-21 [r109]  micael:

	* sample/inp.ape: *) I changed this file by mistake.

2004-09-21 [r108]  micael:

	* src/wave_equations.F90, src/scf.F90, src/Makefile.am,
	  src/atom_output.F90, src/atom.F90, src/pseudostates.F90 (added),
	  src/states.F90, src/states_output.F90 (removed), sample/inp.ape,
	  src/pp_data_convert.F90: Big changes! *) Broke the states module
	  in two parts. First part is related to the orbitals. Second part
	  is the ps_orbitals part. ps_orbitals are now named pseudostates
	  and they include orbitals as components. *) The PPComponents
	  block format is now much more flexible. The routine tough, is
	  much more complicated... *) states_output.F90 is now back into
	  states.F90

2004-09-14 [r107]  micael:

	* src/ape.F90: *) Some cosmetics...

2004-09-14 [r106]  micael:

	* src/run_ape.F90 (added), src/Makefile.am, src/atom.F90,
	  src/output.F90, src/ape.F90: *) New way of dealing with the
	  different calculation modes. *) Started to add things needed to
	  the pseudopotentials tests.

2004-09-14 [r105]  micael:

	* src/pp_data_convert.F90 (added): *) Of course, I forgot to add a
	  file...

2004-09-14 [r104]  micael:

	* src/xc.F90, src/wave_equations.F90, src/mesh.F90,
	  src/Makefile.am, src/splines.F90, src/output.F90,
	  src/atom_output.F90, src/atom.F90, src/tm.F90, src/units.F90,
	  src/states.F90, sample/inp.ape, src/messages.F90: *) New mesh
	  types. *) The pseudopotentials information is now stored in the
	  file pp/data. *) New utility to convert pseudopotentials stored
	  in the file pp/data to other formats. For now, the only format
	  available is the one of the Jose Luis Martins code.

2004-08-27 [r103]  micael:

	* src/wave_equations.F90, src/atom.F90, src/tm.F90, src/states.F90:
	  *) Bugs fixes.

2004-08-24 [r102]  micael:

	* src/utilities.F90 (removed), src/Makefile.am, src/string_f.c
	  (added), configure.ac, src/utilities_f.F90 (added), src/tm.F90,
	  src/atom_output.F90, src/output.F90, src/utilities_c.c (added),
	  src/string_f.h (added): *) APE is now able to create and remove
	  directories. I took the routines form Octopus. *) io_assign is
	  now OK. It think it should work fine. *) Troullier-Martins scheme
	  is working again. *) Relativistic Troullier-Martins scheme
	  implemented. It still needs to be tested.

2004-08-22 [r101]  micael:

	* src/mrpp.F90 (added): *) I forgot this file...

2004-08-22 [r100]  micael:

	* src/scf.F90, src/orbitals.F90 (removed), src/atom_output.F90
	  (added), src/eigensolver.F90, acinclude.m4, Makefile.am,
	  sample/inp.ape, src/libvxc.F90, src/wave_equations.F90,
	  src/hartree.F90, src/mix.F90, src/units.F90, src/hamann.F90,
	  src/types.F90, src/ape.F90, src/odeint.c, src/messages.F90,
	  src/gsl_interface_f.F90, src/xc.F90, src/utilities.F90,
	  src/Makefile.am, src/splines.F90, configure.ac, src/tm.F90,
	  src/potentials.F90, src/states_output.F90 (added),
	  src/wave_equations_integrator.F90, src/liboct_parser.F90,
	  src/gsl_interface_c.c, src/mesh.F90, doc/ape.texi,
	  src/output.F90, src/atom.F90, src/states.F90 (added),
	  build/acx.m4, src/linalg.F90, src/wave_equations_derivs.F90: Lots
	  and lots of changes! *) Eigensolver now uses pointers. It is much
	  faster. *) Unbound states are now detected imediatly. *) Modified
	  the splines: spline_init is now a subroutine and the splines
	  object is a pointer. This is faster and it solved some memory
	  leaks. *) Changed the name of the output files. Output files now
	  go into a sub-directory of the working directory. This is not
	  working yet. *) Hardwired the name of the atomic calculation data
	  file. *) Changed the name of orbitals.F90 to states.F90. *) Split
	  both states.F90 and atom.F90 in two. All the output routines are
	  now in the new files. (Note that there are no new modules!) *)
	  Dirac equation energy in the integration routines now include the
	  -mc**2 term. All the other routines now takes this into account.
	  *) New io_assing routine. This routine is working but should be
	  changed! *) Completely changed the ps_orbitals_init subroutine.
	  Now it is much better and it works with the MRPP scheme. *)
	  Hamann default cutoff radius are now correct. *) Some more work
	  to implement the MRPP scheme. *) Started implementing the
	  relativistic version of the Troullier-Martins scheme. Because of
	  that, TM scheme is broken (it think...). *) Mixing routine now
	  mixes both spin channels at the same time (this is the correct
	  way). *) PBE exchange-correlation functionals now work with the
	  Broyden mixing. *) New comments and routine headers. *) Updated
	  the manual. *) Fixed some bugs. *) Some more changes that I do
	  not remember...

2004-07-12 [r99]  micael:

	* src/orbitals.F90, src/tm.F90, src/atom.F90, src/hamann.F90: *)
	  Several bug fixes: Troulier-Martins pseudopotentials and
	  unscreening now works.

2004-07-09 [r97-98]  micael:

	* src/orbitals.F90: *) Missing use statement.

	* src/Makefile.am, src/orbitals.F90, src/atom.F90,
	  src/potentials.F90: *) I believe unscreening is now working.

2004-07-09 [r96]  micael:

	* src/orbitals.F90, src/atom.F90, src/tm.F90: *) Severall bug
	  fixes. I introduced them during last commit.

2004-07-09 [r95]  micael:

	* src/orbitals.F90, src/atom.F90, src/tm.F90, src/hamann.F90: *)
	  Simplified TM routine. *) Started to implement the unscreening of
	  the PPs.

2004-07-08 [r94]  micael:

	* src/orbitals.F90, src/tm.F90, sample/inp.ape: *) TM
	  pseudo-potentials are now working!

2004-07-07 [r93]  micael:

	* src/linalg.F90: *) Bug fixed.

2004-07-05 [r92]  micael:

	* src/wave_equations.F90, src/xc.F90, src/mesh.F90,
	  src/orbitals.F90, src/tm.F90, src/atom.F90, src/hamann.F90,
	  src/potentials.F90, src/types.F90, sample/inp.ape: *) Lots of bug
	  fixes. Pseudopotentials calculations only mode was broken.

2004-07-05 [r91]  micael:

	* src/atom.F90: *) Some bugs fixed. Potential was initialized twice
	  in routine atom_init. Some intent statements were not OK.

2004-07-05 [r90]  micael:

	* src/atom.F90: *) Bug fixed: in routine read_atom_data argument
	  atm had and intent(out) atribute instead of intent(inout).

2004-07-02 [r89]  micael:

	* doc/ape.texi: *) Updated the XC functional options in the manual.

2004-07-02 [r88]  micael:

	* src/xc.F90, src/scf.F90, src/mix.F90, src/atom.F90,
	  src/potentials.F90, libvxc/gga_x.F90, sample/inp.ape: *) Finished
	  implementing the GGA xc-functional, but it only works when using
	  linear mixing. *) Some bug fixes related to the initialization of
	  pointer variables. *) XC functionals input options are now
	  strings. *) BUg fixed in the PBE GGA implementation.

2004-06-22 [r87]  micael:

	* src/xc.F90, src/atom.F90: *) Chnaged the xc functionnals input
	  options. Now, instead of integer the user has to set a string.

2004-06-21 [r86]  micael:

	* src/mesh.F90 (added): *) I forgot to add this file...

2004-06-17 [r85]  micael:

	* src/xc.F90, src/hartree.F90, src/scf.F90, src/orbitals.F90,
	  src/atom.F90, src/potentials.F90: *) Changed the way the density
	  is stored.

2004-06-17 [r84]  micael:

	* src/potentials.F90: *) Uncommented some code that was not working
	  with previous versions of some compilers.

2004-06-17 [r83]  micael:

	* src/hartree.F90, src/xc.F90, src/wave_equations.F90, src/scf.F90,
	  src/Makefile.am, src/orbitals.F90, src/atom.F90, src/hamann.F90,
	  src/eigensolver.F90, src/potentials.F90,
	  src/wave_equations_derivs.F90: *) New mesh structure. *) Some
	  changes to make the use of pointers safer.

2004-06-16 [r82]  micael:

	* src/potentials.F90: *) Bug fixed: the assigment overload was not
	  available outside the module.

2004-06-16 [r81]  micael:

	* src/xc.F90, src/utilities.F90, src/scf.F90, src/orbitals.F90,
	  src/tm.F90, src/potentials.F90, src/eigensolver.F90,
	  libvxc/gga_x.F90, libvxc/lda_x.F90, src/liboct_parser.F90,
	  src/wave_equations_integrator.F90, src/hartree.F90,
	  src/wave_equations.F90, src/mix.F90, src/output.F90,
	  libvxc/gga_c.F90, src/atom.F90, src/units.F90, src/hamann.F90,
	  libvxc/lda_c.F90, src/types.F90, src/wave_equations_derivs.F90:
	  Many changes... *) Added global parameters. *) Some changes to
	  make the code compile with the NAG compiler. *) Bug fixed in the
	  potential module.

2004-06-15 [r80]  micael:

	* libvxc/gga_x.F90: *) Bug fixed.

2004-06-14 [r79]  micael:

	* src/xc.F90, src/Makefile.am, src/atom.F90, src/potentials.F90,
	  libvxc/lda_c.F90, Makefile.am, src/libvxc.F90 (added),
	  sample/inp.ape, libvxc/lda_x.F90: *) Added interfaces for the
	  libvxc. *) GGA is now implemented in APE, but it is still no
	  working properly. *) Corrected some minor bugs.

2004-06-13 [r78]  micael:

	* AUTHORS: *) Small bug.

2004-06-13 [r76-77]  micael:

	* autogen.sh (removed): *) The script is no longer necessary.
	  Instead use autoreconf -i.

	* configure.ac, build/acx.m4: *) Some changes to the build system.
	  Now APE requires automake 1.8.

2004-06-13 [r75]  micael:

	* libvxc/lda_inc.F90 (removed), libvxc/double.F90,
	  libvxc/Makefile.am, libvxc/gga.F90 (added), libvxc/gga_c.F90
	  (added), libvxc/lda.F90, libvxc/single.F90, libvxc/lda_c.F90
	  (added), libvxc/gga_x.F90 (added), libvxc/lda_x.F90 (added): *)
	  Split lda_inc.F90 in 2 parts: lda_x.F90 and lda_c.F90. *) Added
	  PBE GGA to the libvxc, but it is no yet implemented in APE.

2004-06-11 [r74]  micael:

	* libvxc/lda_inc.F90, libvxc/double.F90, libvxc/single.F90,
	  libvxc/undef.F90: *) Some changes to avoid numerical problems.

2004-06-01 [r73]  micael:

	* libvxc/lda_inc.F90 (added), libvxc/double.F90 (added),
	  src/xc.F90, libvxc/Makefile.am (added), src/Makefile.am,
	  configure.ac, libvxc/lda.F90 (added), libvxc/undef.F90 (added),
	  libvxc/single.F90 (added), libvxc (added), Makefile.am: *) The
	  exchange and correlation functionals have now their own library.

2004-05-14 [r71-72]  micael:

	* README: *) Since now there is a manual, this file should lead to
	  it.

	* doc/Makefile.am, doc/ape.texi: *) Corrected some bugs in the
	  manual and added the file ape.texi to the Makefile.am in doc.

2004-05-14 [r69-70]  micael:

	* doc/ape.texi (added): *) First draft of the APE manual.

	* src/output.F90: *) Changed (again) the default values for the
	  output options.

2004-05-14 [r68]  micael:

	* src/scf.F90, src/atom.F90, src/wave_equations_integrator.F90: *)
	  Changed some messages because the lines were too big.

2004-05-14 [r67]  micael:

	* src/output.F90, sample/inp.ape: *) Changed the name of some
	  output options.

2004-05-14 [r66]  micael:

	* src/wave_equations_integrator.F90: *) Small change to speed up
	  the code.

2004-05-14 [r65]  micael:

	* src/eigensolver.F90: *) EingenSolverTolerance now takes into
	  account the input units.

2004-05-13 [r64]  micael:

	* src/atom.F90: *) Nuclear charge was printed with a minus sign...

2004-05-13 [r63]  micael:

	* src/Makefile.am, src/orbitals.F90, src/atom.F90, src/output.F90,
	  src/mesh_generation.F90 (removed): *) Simplified the mesh
	  generation.

2004-05-13 [r62]  micael:

	* src/orbitals.F90, sample/inp.ape: *) Fixed some output messages.

2004-05-13 [r61]  micael:

	* AUTHORS: *) Small change.

2004-05-13 [r60]  micael:

	* src/xc.F90, src/mix.F90, src/wave_equations_integrator.F90: *)
	  Changed some default values.

2004-05-13 [r59]  micael:

	* src/eigensolver.F90: *) Bug fixed: EigenSolverTolerance default
	  value was zero.

2004-05-13 [r58]  micael:

	* src/output.F90, src/ape.F90: *) Option OutputAll is gone.

2004-05-13 [r57]  micael:

	* src/scf.F90, src/orbitals.F90, src/atom.F90, src/units.F90,
	  src/potentials.F90, sample/inp.ape: *) Output and input units are
	  now working.

2004-05-11 [r55-56]  micael:

	* src/scf.F90: *) Changed the default value of the maximum number
	  of iterations.

	* src/scf.F90: *) Changed the default values of the convergence
	  parameters.

2004-05-11 [r54]  micael:

	* src/ape.F90: *) Output is now initialized after the SCF cycle.

2004-05-11 [r53]  micael:

	* doc/Makefile.am (added), configure.ac, doc (added), Makefile.am:
	  *) Added a new "doc" directory. Soon I will commit a fisrt draft
	  of the APE Manual.

2004-05-11 [r52]  micael:

	* src/mix.F90: *) Changed some default values.

2004-04-28 [r51]  micael:

	* src/hartree.F90, src/wave_equations.F90, src/scf.F90,
	  src/splines.F90, src/orbitals.F90, src/atom.F90, src/tm.F90,
	  src/eigensolver.F90, src/potentials.F90, src/hamann.F90,
	  src/ape.F90, src/wave_equations_derivs.F90, src/messages.F90: *)
	  Just some some indentation...

2004-04-28 [r50]  micael:

	* src/orbitals.F90: *) BUg fixed: array dimension was wrong.

2004-02-05 [r48]  micael:

	* src/orbitals.F90, src/atom.F90, src/tm.F90, src/output.F90,
	  src/potentials.F90, src/hamann.F90, sample/inp.ape: *) Fixed some
	  stuff in the hamman scheme. *) Small changes in other places.

2004-02-05 [r47]  micael:

	* src/wave_equations.F90, src/wave_equations_integrator.F90: *) The
	  way how the values of the wvefunctions at infinity are treated is
	  now diferent. The way it was was causing some proplems.

2004-02-05 [r46]  micael:

	* src/orbitals.F90, src/atom.F90, sample/inp.ape: *) It is now
	  possible to include rare gases in the orbitals data block.

2004-02-04 [r45]  micael:

	* src/orbitals.F90, src/output.F90, src/atom.F90, sample/inp.ape:
	  *) Removed output mesh: to dificult to use without problems. *)
	  There is now only one way to output the pseudopotentials. I will
	  write an utilitie to convert formats.

2004-02-03 [r44]  micael:

	* src/wave_equations.F90, src/scf.F90, src/Makefile.am,
	  src/orbitals.F90, configure.ac, src/atom.F90, src/tm.F90,
	  src/hamann.F90, src/eigensolver.F90, src/ape.F90,
	  src/wave_equations_integrator.F90: *) Some compilers required
	  these changes.

2004-02-03 [r43]  micael:

	* src/utilities.F90, src/ape.F90: *) Version number printed by the
	  program is consitent with autoconf version.

2004-02-03 [r42]  micael:

	* src/gsl_interface_c.c, src/Makefile.am, build/fortran90.m4
	  (removed), configure.ac, acinclude.m4, build/acx.m4,
	  src/odeint.c: *) We now use the Autoconf support for Fortran
	  90/95.

2004-02-02 [r40-41]  micael:

	* acinclude.m4: *) Added headers to almost all the files.

	* src/xc.F90, src/gsl_interface_f.F90, src/scf.F90,
	  src/utilities.F90, src/Makefile.am, src/splines.F90,
	  build/fortran90.m4, configure.ac, src/tm.F90, src/potentials.F90,
	  src/eigensolver.F90, Makefile.am, autogen.sh,
	  src/wave_equations_integrator.F90, src/liboct_parser.F90,
	  src/hartree.F90, src/wave_equations.F90, src/gsl_interface_c.c,
	  src/mix.F90, src/atom.F90, src/output.F90, AUTHORS,
	  src/hamann.F90, src/units.F90, src/types.F90, src/ape.F90,
	  build/acx.m4, src/wave_equations_derivs.F90, src/linalg.F90,
	  src/messages.F90, src/mesh_generation.F90: *) Added headers to
	  almost all the files.

2004-02-02 [r39]  micael:

	* src/gsl_interface_f.f90 (removed), src/xc.f90 (removed),
	  src/utilities.f90 (removed), src/scf.F90 (added), src/splines.f90
	  (removed), src/orbitals.F90 (added), src/tm.f90 (removed),
	  src/potentials.f90 (removed), src/eigensolver.F90 (added),
	  Makefile.am, src/liboct_parser.f90 (removed),
	  src/wave_equations_integrator.f90 (removed),
	  src/wave_equations.F90 (added), src/hartree.F90 (added),
	  src/mix.F90 (added), src/atom.f90 (removed), src/output.f90
	  (removed), src/units.F90 (added), src/hamann.F90 (added),
	  src/types.F90 (added), src/ape.F90 (added),
	  src/wave_equations_derivs.f90 (removed), src/linalg.f90
	  (removed), src/mesh_generation.f90 (removed), src/messages.F90
	  (added), src/gsl_interface_f.F90 (added), src/xc.F90 (added),
	  src/scf.f90 (removed), src/utilities.F90 (added),
	  src/Makefile.am, src/splines.F90 (added), configure.ac,
	  src/orbitals.f90 (removed), src/tm.F90 (added),
	  src/potentials.F90 (added), src/eigensolver.f90 (removed),
	  src/wave_equations_integrator.F90 (added), src/liboct_parser.F90
	  (added), src/wave_equations.f90 (removed), src/hartree.f90
	  (removed), src/mix.f90 (removed), src/atom.F90 (added),
	  src/output.F90 (added), src/hamann.f90 (removed), src/units.f90
	  (removed), src/types.f90 (removed), src/ape.f90 (removed),
	  src/linalg.F90 (added), src/wave_equations_derivs.F90 (added),
	  src/mesh_generation.F90 (added), src/messages.f90 (removed): *)
	  More "Autotools" stuff. Now, all the Fortran 90 files are
	  pre-processed. In order to do that, the extension of all the .f90
	  files was changed to .F90. *) POINTER_SIZE is now handled by the
	  Autotools.

2004-02-02 [r38]  micael:

	* src/Makefile.am: *) Bug fixed. The name of a file was incorrect.

2004-02-02 [r37]  micael:

	* src/atom.f90: *) Small bug fixed related to the default name of
	  the AtomDataFile.

2004-02-02 [r36]  micael:

	* src/gsl_interface_c.c, src/odeint.c: Lets start using the
	  autotools... *) C functions names are now handled properly
	  regarding the Fortran mangling scheme.

2004-02-02 [r35]  micael:

	* Makefile (removed), src/Makefile.am, configure.ac,
	  sample/inp.ape: *) New build system is now working!

2004-02-01 [r34]  micael:

	* src/hartree.f90, src/xc.f90: *) Some changes needed to make the
	  code compile with some diferent compilers.

2004-02-01 [r33]  micael:

	* src/mix.f90: +) Bug fixed: intent(out) atribute missing.

2004-02-01 [r32]  micael:

	* src/mesh_generation.f90: *) Some changes needed to make the code
	  compile with some diferent compilers.

2004-02-01 [r31]  micael:

	* src/splines.f90: *) Some changes needed to make the code compile
	  with some diferent compilers.

2004-01-31 [r30]  micael:

	* src/odeint.c: *) Bug fixed. There was some c stuff wrong.

2004-01-31 [r28-29]  micael:

	* autogen.sh (added): *) Forgot to commit this file for the new
	  build system.

	* Makefile: *) Updated the Makefile because some filenames have
	  changed recently.

2004-01-31 [r25-27]  micael:

	* build (added), build/fortran90.m4 (added), build/acx.m4 (added):
	  *) Some files that were missing.

	* src/tm.f90: *) Removed call to LAPACK to allow compilation with
	  the autotools.

	* README (added), src/gsl_interface.c (removed),
	  src/gsl_interface_f.f90 (added), src/gsl_interface_c.c (added),
	  src/Makefile.am (added), configure.ac (added), AUTHORS (added),
	  acinclude.m4 (added), ChangeLog (added), Makefile.am (added),
	  src/gsl_interface.f90 (removed), NEWS (added): *) New build
	  system. It is *not* working yet.

2004-01-12 [r24]  micael:

	* Makefile, src/xc.f90, src/scf.f90, src/mix.f90, src/orbitals.f90,
	  src/output.f90, src/atom.f90, src/eigensolver.f90, src/units.f90,
	  src/ape.f90, src/messages.f90, src/wave_equations_integrator.f90,
	  src/liboct_parser.f90 (added), parser (removed): *) The parser is
	  no longer part of the APE source. Instead it uses the oct_parser
	  package.

2004-01-10 [r23]  micael:

	* Makefile, src/output.f90, sample/input.dat (removed),
	  src/ape.f90, sample/inp.ape (added), src/messages.f90: *) Changed
	  the name the input file. *) Changed the names of some output
	  files. *) Some other minor changes.

2004-01-09 [r22]  micael:

	* src/hamann.f90: *) Bug fix. USE statement missing.

2004-01-05 [r21]  micael:

	* src/wave_equations.f90, src/orbitals.f90, src/output.f90,
	  src/atom.f90, src/hamann.f90, sample/input.dat: *) Hamann
	  pseudopotential generation scheme is working. Needs some testing
	  now... *) Pseudopotential output fixed

2004-01-04 [r20]  micael:

	* src/xc.f90, src/scf.f90, src/splines.f90, src/orbitals.f90,
	  src/gsl_utilities.f90 (removed), src/tm.f90 (added),
	  src/eigensolver.f90, src/potentials.f90,
	  src/schrodinger_dirac_int.f90 (removed),
	  src/schrodinger_dirac_derivs.f90 (removed),
	  src/wave_equations_integrator.f90 (added), src/gsl_interface.c,
	  Makefile, src/hartree.f90, src/wave_equations.f90, src/mix.f90,
	  src/atom.f90, src/output.f90, src/hamann.f90 (added),
	  sample/input.dat, src/gsl_interface.f90, src/ape.f90,
	  src/linalg.f90 (added), src/wave_equations_derivs.f90 (added): *)
	  Changed the names of files schrodinger_dirac_int and
	  schrodinger_dirac_devivs *) Changed the names of some variables
	  (nop -> np; polar -> nspin) *) Some bug fixes *) Output of the
	  potential and wavefunctions is now working *) Added hamann and
	  troulier-martins modules. They are not yet working. *) Cleaned
	  the gsl interfaces *) New linear algebra module

2003-12-29 [r19]  micael:

	* src/xc.f90, src/wave_equations.f90, src/orbitals.f90,
	  sample/input.dat: *) Bug fixed in the xc module *) The
	  eigenvalues are now printed in a new way

2003-12-29 [r18]  micael:

	* src/scf.f90, src/mix.f90, src/atom.f90, src/potentials.f90,
	  sample/input.dat, src/messages.f90: *) Bug fixed in module atom
	  *) New mixing module (it's the octopus module with some changes)

2003-12-29 [r17]  micael:

	* Makefile, src/wave_equations.f90 (added), src/scf.f90, src/qn.f90
	  (removed), src/orbitals.f90, src/atom.f90, src/potentials.f90,
	  sample/input.dat, src/messages.f90: *) Renamed file qn.f90 to
	  wave_equations.f90 *) More changes to the messages *) Changed the
	  way the convergence critiria are calculated

2003-12-29 [r16]  micael:

	* src/gsl_interface.c (added), src/gsl_utilities.f90 (added),
	  src/gsl_interface.f90 (added): *) I forgot to remove and add some
	  files...

2003-12-29 [r15]  micael:

	* src/xc.f90, src/utilities.f90, src/scf.f90, src/splines.f90,
	  src/qn.f90, src/orbitals.f90, parser/parser_interface.f90,
	  src/eigensolver.f90, src/potentials.f90,
	  src/schrodinger_dirac_int.f90, src/schrodinger_dirac_derivs.f90,
	  Makefile, src/hartree.f90, src/mix.f90, src/output.f90,
	  src/atom.f90, src/units.f90, sample/input.dat, src/types.f90,
	  src/ape.f90, src/mesh_generation.f90, src/messages.f90: *) More
	  changes to make APE "compatible" with Octopus *) The "info" and
	  "density" output are now working *) Some more messages

2003-12-16 [r14]  micael:

	* src/hartree.f90, src/utilities.f90, src/splines.f90,
	  src/potentials.f90, src/schrodinger_dirac_derivs.f90,
	  src/mesh_generation.f90: *) Finished implementing the new
	  indentation and case style. *) Finished implementig the new
	  message system.

2003-12-16 [r13]  micael:

	* src/qn.f90, src/orbitals.f90, src/atom.f90, src/ape.f90: *) Bug
	  fixed in ps_orbitals_init. *) More "messages"...

2003-12-16 [r12]  micael:

	* Makefile, src/xc.f90, src/scf.f90, src/mix.f90, src/orbitals.f90,
	  src/output.f90, src/atom.f90, src/units.f90, src/eigensolver.f90,
	  sample/input.dat, src/schrodinger_dirac_int.f90, src/ape.f90,
	  src/messages.f90 (added): *) New screen messages system.

2003-12-12 [r11]  micael:

	* src/qn.f90, src/orbitals.f90, src/atom.f90, src/eigensolver.f90,
	  src/ape.f90: *) New indentation and case style (more octopus
	  like...) Started implementing the pseudopotentials generation: *)
	  New types *) Subroutines to initialize and end new types

2003-12-10 [r10]  micael:

	* src/xc.f90, src/scf.f90, src/qn.f90, src/orbitals.f90,
	  src/atom.f90, src/output.f90, src/potentials.f90,
	  src/eigensolver.f90, src/schrodinger_dirac_int.f90,
	  src/schrodinger_dirac_derivs.f90: *) Some more work... (I dont
	  remember all the changes I made...)

2003-12-10 [r9]  micael:

	* sample (added), sample/input.dat (added): *) Added sample input
	  file.

2003-10-22 [r8]  micael:

	* src/scf.f90, src/qn.f90, src/orbitals.f90, src/eigensolver.f90:
	  Modified Files: src/eigensolver.f90 src/orbitals.f90 src/qn.f90
	  src/scf.f90 Log: Subroutine orbitals_eigensolve now passes fp and
	  g to subroutine eigensolve and lets it decide which one should be
	  used.

2003-10-22 [r6-7]  micael:

	* src/output.f90 (added): Added Files: src/output.f90 Log: An
	  another one...

	* src/eigensolver.f90 (added): Added Files: src/eigensolver.f90
	  Log: Another missing file...

2003-10-22 [r4-5]  micael:

	* parser/string_f.h (added), parser/parser.h (added),
	  parser/parser_f.c (added), parser/grammar.c (added),
	  parser/parse_exp.c (added), parser/parser_interface.f90 (added),
	  parser/symbols.c (added), parser/math.c (added), parser/parse.c
	  (added), parser/string_f.c (added), parser/grammar.y (added),
	  parser/symbols.h (added), parser (added): Added Files:
	  gsl/gsl_linalg_interface.f90 gsl/gsl_math_interface.f90
	  gsl/gsl_matrix_interface.f90 gsl/gsl_odeiv_interface.f90
	  gsl/gsl_permutation_interface.f90 gsl/gsl_sf_interface.f90
	  gsl/gsl_spline_interface.f90 gsl/gsl_utilities.f90
	  gsl/gsl_vector_interface.f90 parser/grammar.c parser/grammar.y
	  parser/math.c parser/parse.c parser/parse_exp.c parser/parser.h
	  parser/parser_f.c parser/parser_interface.f90 parser/string_f.c
	  parser/string_f.h parser/symbols.c parser/symbols.h Log:
	  Importing missing files.

	* src/xc.f90 (added), src/scf.f90 (added), src/utilities.f90
	  (added), src/splines.f90 (added), src/qn.f90 (added),
	  src/orbitals.f90 (added), src/potentials.f90 (added),
	  src/schrodinger_dirac_int.f90 (added),
	  src/schrodinger_dirac_derivs.f90 (added), Makefile (added),
	  src/hartree.f90 (added), src/mix.f90 (added), src/atom.f90
	  (added), src/units.f90 (added), src/ape.f90 (added), src/odeint.c
	  (added): Added Files: Makefile src/ape.f90 src/atom.f90
	  src/hartree.f90 src/mix.f90 src/odeint.c src/orbitals.f90
	  src/potentials.f90 src/qn.f90 src/scf.f90
	  src/schrodinger_dirac_derivs.f90 src/schrodinger_dirac_int.f90
	  src/splines.f90 src/units.f90 src/utilities.f90 src/xc.f90 Log:
	  Importing files for atomic calculations.

2003-10-22 [r3]  micael:

	* src/mesh_generation.f90 (added): Added Files:
	  src/mesh_generation.f90 Log: Added mesh generation module.

2003-10-09 [r2]  micael:

	* src (added), src/types.f90 (added): Adding types.f90

