2015-01-23 14:41  micael

	* [r877] configure.ac, m4/fortran.m4: Backport of 876 to
	  branches/2.2.x:
	  ------------------------------------------------------------------------
	  r876 | micael | 2015-01-23 15:38:23 +0100 (Fri, 23 Jan 2015) | 2
	  lines
	  
	  Added proper check for the preprocessor.
	  
	  ------------------------------------------------------------------------

2014-01-14 17:42  micael

	* [r818] ., src/functionals.F90: * Backport of 817.

2013-10-15 14:08  micael

	* [r803] src/parser_symbols.F90: Bug fix: added use of xc_f90_lib_m
	  module. This is needed to compile the code with the latest
	  version of Libxc.

2013-10-15 14:07  micael

	* [r802] src/ps_io.F90: * Bug fix by Frank Zirkelbach: there was an
	  unitilialized variable in the LATEPP output.

2013-08-16 15:06  micael

	* [r797] src/atom.F90: Backport of 796 to branches/2.2.x:
	  ------------------------------------------------------------------------
	  r796 | micael | 2013-08-16 11:31:59 +0100 (Fri, 16 Aug 2013) | 2
	  lines
	  
	  * Bug fix: a call to state_null was missing. This could caused
	  the eigenvalue to be used before being set.
	  
	  ------------------------------------------------------------------------

2013-08-14 15:37  micael

	* [r795] doc/ape.texi: Backport of 794 to branches/2.2.x:
	  ------------------------------------------------------------------------
	  r794 | micael | 2013-08-09 13:22:38 +0100 (Fri, 09 Aug 2013) | 2
	  lines
	  
	  Corrected the name of a variable in the manual.
	  
	  ------------------------------------------------------------------------

2013-08-05 16:24  micael

	* [r788] ., ChangeLog, configure.ac, doc/ape.texi: * Creating 2.2.x
	  branch.

2013-08-05 11:08  micael

	* [r785] m4/libxc.m4: * Updated libxc tests to deal with separated
	  Fortran interface library.

2013-08-02 15:21  micael

	* [r784] src/states_batch.F90: * Removed a couple of unused
	  variables.

2013-08-02 15:05  micael

	* [r783] testsuite/all_electron/06-smearing.test: * Updated test
	  result.

2013-08-02 14:41  micael

	* [r782] src/eigensolver.F90, src/states.F90, src/states_batch.F90:
	  * In some very rare cases the code would identify some unbound
	  states as bound.
	  * Tweaking the Averill-Painter scheme to make it more robust.
	  Unfortunately it might also make the SCF convergence a bit slower
	  in some cases.

2013-08-02 14:39  micael

	* [r781] src/atom.F90: * Increased the field length for printing
	  the iteration number.

2013-07-22 12:53  micael

	* [r780] src/ode_integrator.F90: Making sure the practical infinity
	  is always larger than the classical turning point.

2013-07-22 12:48  micael

	* [r779] src/states_batch.F90: Sometimes the Averil-Painter scheme
	  would put a fraction of electron whose value was well bellow the
	  numerical accuracy.

2013-07-11 15:49  micael

	* [r778] Makefile.am, build/Makefile.am, build/ape.spec.in,
	  configure.ac, doc/Makefile.am, liboct_parser/grammar.c,
	  liboct_parser/grammar.y, liboct_parser/gsl_userdef.c,
	  liboct_parser/gsl_userdef.h, liboct_parser/liboct_parser.h,
	  liboct_parser/parse.c, liboct_parser/parse_exp.c,
	  liboct_parser/parser_f.c, liboct_parser/string_f.c,
	  liboct_parser/string_f.h, liboct_parser/symbols.c,
	  liboct_parser/symbols.h, libstring_f/configure.ac,
	  libstring_f/string_f.c, libstring_f/string_f.h, m4/acx.m4,
	  m4/compilation_info.m4, m4/libxc.m4, m4/pspio.m4,
	  src/Makefile.am, src/ape.F90, src/atom.F90, src/atom_ae_inc.F90,
	  src/atom_ps_inc.F90, src/eigensolver.F90, src/finite_diff.F90,
	  src/functionals.F90, src/global.F90, src/global.h,
	  src/gsl_interface_c.c, src/gsl_interface_f.F90, src/hamann.F90,
	  src/hartree.F90, src/io.F90, src/kb_projectors.F90,
	  src/liboct_parser.F90, src/linalg.F90, src/loc_potentials.F90,
	  src/math.F90, src/mesh.F90, src/messages.F90, src/mixing.F90,
	  src/mrpp.F90, src/mrpp_equations.F90, src/multiroot_c.c,
	  src/multiroot_f.F90, src/numerical_tests.F90,
	  src/ode_integrator.F90, src/odeint.c, src/output.F90,
	  src/parser_symbols.F90, src/potentials.F90, src/ps_io.F90,
	  src/quantum_numbers.F90, src/run_ape.F90, src/sl_potentials.F90,
	  src/splines.F90, src/states.F90, src/states_batch.F90,
	  src/tm.F90, src/tm_equations.F90, src/units.F90,
	  src/utilities_c.c, src/utilities_f.F90, src/wave_equations.F90,
	  src/xc.F90, testsuite/Makefile.am,
	  testsuite/all_electron/Makefile.am,
	  testsuite/ape-run_regression_test.pl,
	  testsuite/ape-run_testsuite.in, testsuite/basic/Makefile.am,
	  testsuite/libxc/Makefile.am,
	  testsuite/pseudopotentials/Makefile.am: Corrected the FSF address
	  in the copyright.

2013-07-04 14:26  micael

	* [r777] src/parser_symbols.F90, src/ps_io.F90: * Added support for
	  LATEPP output
	  (http://www.fkf.mpg.de/bester/methods/methods.html#LATEPP). Code
	  kindly provided by Frank Zirkelbach.

2013-06-07 09:47  micael

	* [r776] src/atom.F90, src/atom_ps_inc.F90, src/parser_symbols.F90:
	  *) Added new pseudopotential test. It compares the all-electron
	  and pseudo ionization potentials when successionally removing all
	  the electrons from the valence.

2013-05-02 18:03  micael

	* [r775] src/functionals.F90, src/parser_symbols.F90, src/xc.F90: *
	  Added xc density correction scheme. My implementation deviates
	  slightly from the original paper (and from the original code of
	  Xavier Andrade), but it is much simpler and should give the same
	  result.

2013-04-30 07:37  micael

	* [r774] scripts, scripts/ape.py, scripts/configurations.py: *
	  Added python scripts to generate pseudopotentials. There were
	  written by Matteo Giantomassi.

2013-01-21 15:19  micael

	* [r772] testsuite/libxc/01-H.test, testsuite/libxc/02-H_spin.test,
	  testsuite/libxc/03-He.test, testsuite/libxc/04-He_spin.test,
	  testsuite/libxc/05-Li.test: * Updated more reference values for
	  libxc tests.

2013-01-18 10:07  micael

	* [r771] testsuite/libxc/01-H.test, testsuite/libxc/02-H_spin.test,
	  testsuite/libxc/03-He.test, testsuite/libxc/04-He_spin.test,
	  testsuite/libxc/05-Li.test: * Updated some values for the libxc
	  tests.

2013-01-18 09:52  micael

	* [r770] testsuite/libxc/01-H.test, testsuite/libxc/02-H_spin.test,
	  testsuite/libxc/027-lda_c_rc04.inp,
	  testsuite/libxc/028-lda_c_vwn_1.inp,
	  testsuite/libxc/029-lda_c_vwn_2.inp, testsuite/libxc/03-He.test,
	  testsuite/libxc/030-lda_c_vwn_3.inp,
	  testsuite/libxc/031-lda_c_vwn_4.inp,
	  testsuite/libxc/04-He_spin.test, testsuite/libxc/05-Li.test,
	  testsuite/libxc/084-gga_c_op_xalpha.inp,
	  testsuite/libxc/085-gga_c_op_g96.inp,
	  testsuite/libxc/086-gga_c_op_pbe.inp,
	  testsuite/libxc/087-gga_c_op_b88.inp,
	  testsuite/libxc/088-gga_c_ft97.inp,
	  testsuite/libxc/089-gga_c_spbe.inp,
	  testsuite/libxc/090-gga_x_ssb_sw.inp,
	  testsuite/libxc/091-gga_x_ssb.inp,
	  testsuite/libxc/092-gga_x_ssb_d.inp,
	  testsuite/libxc/093-gga_xc_hcth_407p.inp,
	  testsuite/libxc/094-gga_xc_hcth_p76.inp,
	  testsuite/libxc/095-gga_xc_hcth_p14.inp,
	  testsuite/libxc/096-gga_xc_b97_gga1.inp,
	  testsuite/libxc/097-gga_xc_hcth_a.inp,
	  testsuite/libxc/098-gga_x_bpccac.inp,
	  testsuite/libxc/099-gga_c_revtca.inp,
	  testsuite/libxc/100-gga_c_tca.inp,
	  testsuite/libxc/147-gga_c_wl.inp,
	  testsuite/libxc/160-gga_x_lb.inp,
	  testsuite/libxc/160-gga_xc_lb.inp,
	  testsuite/libxc/182-gga_x_lbm.inp,
	  testsuite/libxc/182-gga_xc_lbm.inp,
	  testsuite/libxc/200-gga_c_optc.inp,
	  testsuite/libxc/203-mgga_x_m06_l.inp,
	  testsuite/libxc/206-mgga_x_br89.inp,
	  testsuite/libxc/212-mgga_x_revtpss.inp,
	  testsuite/libxc/213-mgga_x_pkzb.inp,
	  testsuite/libxc/214-mgga_x_m05.inp,
	  testsuite/libxc/215-mgga_x_m05_2x.inp,
	  testsuite/libxc/216-mgga_x_m06_hf.inp,
	  testsuite/libxc/217-mgga_x_m06.inp,
	  testsuite/libxc/218-mgga_x_m06_2x.inp,
	  testsuite/libxc/219-mgga_x_m08_hx.inp,
	  testsuite/libxc/220-mgga_x_m08_so.inp,
	  testsuite/libxc/231-mgga_c_tpss.inp,
	  testsuite/libxc/233-mgga_c_m06_l.inp,
	  testsuite/libxc/234-mgga_c_m06_hf.inp,
	  testsuite/libxc/235-mgga_c_m06.inp,
	  testsuite/libxc/236-mgga_c_m06_2x.inp,
	  testsuite/libxc/237-mgga_c_m05.inp,
	  testsuite/libxc/238-mgga_c_m05_2x.inp,
	  testsuite/libxc/239-mgga_c_pkzb.inp,
	  testsuite/libxc/240-mgga_c_bc95.inp,
	  testsuite/libxc/524-gga_x_wpbeh.inp,
	  testsuite/libxc/525-gga_x_hjs_pbe.inp,
	  testsuite/libxc/526-gga_x_hjs_pbe_sol.inp,
	  testsuite/libxc/527-gga_x_hjs_b88.inp,
	  testsuite/libxc/528-gga_x_hjs_b97x.inp,
	  testsuite/libxc/529-gga_x_ityh.inp, testsuite/libxc/list: *
	  Started to update the libxc tests to libxc 2.0.

2013-01-11 17:00  micael

	* [r769] ChangeLog: * Update ChangeLog.
	  * Tagging version 2.1.0.
	  * Created 2.1.x branch.

2013-01-11 16:53  micael

	* [r768] testsuite/all_electron/02-scalar_rel.test,
	  testsuite/all_electron/03-rel.test,
	  testsuite/pseudopotentials/05-pp_tests.test: * Updated
	  tolerances.

2013-01-11 16:18  micael

	* [r767] src/atom_ps_inc.F90: * Bug fixed in the transition
	  dipole-moment test.

2012-12-20 16:07  micael

	* [r766] src/ape.F90: * The code now prints the libxc version if
	  available.

2012-12-20 11:53  micael

	* [r765] src/eigensolver.F90, src/states.F90, src/states_batch.F90:
	  Passing the eigensolver object to the eigensolver routines
	  instead of the tolerance.

2012-12-20 11:32  micael

	* [r764] src/ode_integrator.F90: Some explicit optimizations of the
	  wave-equations derivatives.

2012-12-20 11:30  micael

	* [r763] src/atom.F90, src/atom_ae_inc.F90, src/atom_ps_inc.F90:
	  Simplified the interface of several routines, as we dont need to
	  pass the integrator objects any more, since they are now included
	  in the atom object.

2012-12-19 14:45  micael

	* [r762] testsuite/libxc/add_func.pl, testsuite/libxc/add_list.sh,
	  testsuite/libxc/list, testsuite/libxc/xc_funcs_to_list.sh: *
	  Added scripts to manage the libxc tests.

2012-12-19 14:44  micael

	* [r761] m4/libxc.m4, src/functionals.F90, src/parser_symbols.F90:
	  * Adding support for libxc 2.0.

2012-12-19 14:43  micael

	* [r760] testsuite/libxc/01-H.test, testsuite/libxc/02-H_spin.test,
	  testsuite/libxc/025-lda_c_pw_rpa.inp, testsuite/libxc/03-He.test,
	  testsuite/libxc/04-He_spin.test, testsuite/libxc/05-Li.test,
	  testsuite/libxc/050-lda_k_tf.inp,
	  testsuite/libxc/051-lda_k_lp.inp,
	  testsuite/libxc/147-gga_c_wl.inp,
	  testsuite/libxc/150-gga_x_sogga.inp,
	  testsuite/libxc/151-gga_x_sogga11.inp,
	  testsuite/libxc/152-gga_c_sogga11.inp,
	  testsuite/libxc/153-gga_c_wi0.inp,
	  testsuite/libxc/154-gga_xc_th1.inp,
	  testsuite/libxc/155-gga_xc_th2.inp,
	  testsuite/libxc/156-gga_xc_th3.inp,
	  testsuite/libxc/157-gga_xc_th4.inp,
	  testsuite/libxc/158-gga_x_c09x.inp,
	  testsuite/libxc/159-gga_c_sogga11_x.inp,
	  testsuite/libxc/160-gga_x_lb.inp,
	  testsuite/libxc/160-gga_xc_lb.inp,
	  testsuite/libxc/182-gga_xc_lbm.inp,
	  testsuite/libxc/189-g90_k_tw4.inp,
	  testsuite/libxc/194-gga_xc_mohlyp.inp,
	  testsuite/libxc/195-gga_xc_mohlyp2.inp,
	  testsuite/libxc/196-gga_xc_th_fl.inp,
	  testsuite/libxc/197-gga_xc_th_fc.inp,
	  testsuite/libxc/198-gga_xc_th_fcfo.inp,
	  testsuite/libxc/199-gga_xc_th_fco.inp,
	  testsuite/libxc/203-mgga_x_m06l.inp,
	  testsuite/libxc/205-mgga_x_tau_htch.inp,
	  testsuite/libxc/206-mgga_x_br89.inp,
	  testsuite/libxc/209-mgga_x_rpp09.inp,
	  testsuite/libxc/209-mgga_x_rpp10.inp,
	  testsuite/libxc/231-mgga_c_tpss.inp,
	  testsuite/libxc/50-lda_k_tf.inp, testsuite/libxc/51-lda_k_lp.inp:
	  * Updated libxc tests. Almost all the functionals from libxc-1.2
	  are included. The ones that have problems, like returning NaN or
	  crashing were excluded.

2012-11-13 13:37  fnog

	* [r759] testsuite/all_electron/02-scalar_rel.test,
	  testsuite/all_electron/03-rel.test,
	  testsuite/pseudopotentials/01-non_rel.test,
	  testsuite/pseudopotentials/02-scalar_rel.test,
	  testsuite/pseudopotentials/03-rel.test: Update (lowering) of the
	  tolerances set for some of the runs in the testsuite.

2012-10-31 13:35  micael

	* [r758] testsuite/all_electron/01-non_rel.test,
	  testsuite/all_electron/02-scalar_rel.test,
	  testsuite/all_electron/03-rel.test,
	  testsuite/all_electron/05-charged.test,
	  testsuite/pseudopotentials/01-non_rel.test,
	  testsuite/pseudopotentials/02-scalar_rel.test,
	  testsuite/pseudopotentials/03-rel.test,
	  testsuite/pseudopotentials/04-nlcc.test,
	  testsuite/pseudopotentials/05-pp_tests.test: * Updated testsuite
	  tolerances.

2012-08-31 17:05  micael

	* [r754] configure.ac, m4/pspio.m4, src/Makefile.am,
	  src/atom_ps_inc.F90, src/parser_symbols.F90, src/ps_io.F90: *)
	  Added possibility to use libpspio. At the moment we just check if
	  the library is available.

2012-07-17 09:37  micael

	* [r753] src/mesh.F90, src/ps_io.F90: * Bug fixed: when generating
	  the mesh, the last point was not always exactly equal the value
	  specified. This made the transfer from one mesh to another
	  sometimes fail when calling the extrapolating routines from GSL.

2012-07-03 08:53  micael

	* [r752] src/messages.F90: * Extended the maximum number of
	  messages to 200.

2012-06-29 14:46  micael

	* [r749] testsuite/all_electron/01-non_rel.test,
	  testsuite/all_electron/02-scalar_rel.test,
	  testsuite/all_electron/03-rel.test,
	  testsuite/all_electron/05-charged.test,
	  testsuite/basic/06-mixing.02-broyden.inp,
	  testsuite/basic/06-mixing.test, testsuite/libxc/01-H.test,
	  testsuite/libxc/02-H_spin.test, testsuite/libxc/03-He.test,
	  testsuite/libxc/04-He_spin.test, testsuite/libxc/05-Li.test,
	  testsuite/pseudopotentials/01-non_rel.test,
	  testsuite/pseudopotentials/02-scalar_rel.test,
	  testsuite/pseudopotentials/03-rel.test,
	  testsuite/pseudopotentials/04-nlcc.test,
	  testsuite/pseudopotentials/05-pp_tests.test: * Updated testsuite
	  tolerances.

2012-06-29 14:46  micael

	* [r748] configure.ac: * It seems third-party m4 macros should use
	  the AX prefix instead of AM.

2012-06-29 09:23  micael

	* [r747] sample/Cd/Cd: * Corrected the run mode of one of the
	  sample input files.

2012-06-20 13:05  micael

	* [r745] ChangeLog: * Updated ChangeLog.
	  * Created branch 2.0.x

2012-06-20 12:56  micael

	* [r744] configure.ac, doc/ape.texi: * Updated manual.
	  * Increased version number.

2012-06-06 14:08  micael

	* [r743] INSTALL, doc/ape.texi, src/parser_symbols.F90,
	  src/wave_equations.F90, testsuite/Makefile.am,
	  testsuite/all_electron/01-non_rel.test,
	  testsuite/all_electron/02-scalar_rel.02-spin.inp,
	  testsuite/all_electron/02-scalar_rel.test,
	  testsuite/all_electron/03-rel.01-no_spin.inp,
	  testsuite/all_electron/03-rel.02-spin.inp,
	  testsuite/all_electron/03-rel.test,
	  testsuite/all_electron/05-charged.test,
	  testsuite/all_electron/06-smearing.02-averill_painter.inp,
	  testsuite/all_electron/Makefile.am,
	  testsuite/ape-run_regression_test.pl,
	  testsuite/ape-run_testsuite.in,
	  testsuite/basic/06-mixing.01-linear.inp,
	  testsuite/basic/06-mixing.03-broyden2.inp,
	  testsuite/basic/06-mixing.test,
	  testsuite/basic/08-wave_equations.test,
	  testsuite/libxc/01-H.test, testsuite/libxc/02-H_spin.test,
	  testsuite/libxc/03-He.test, testsuite/libxc/04-He_spin.test,
	  testsuite/libxc/05-Li.test,
	  testsuite/pseudopotentials/01-non_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/01-non_rel.test,
	  testsuite/pseudopotentials/02-scalar_rel.01-ae.inp,
	  testsuite/pseudopotentials/02-scalar_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/02-scalar_rel.test,
	  testsuite/pseudopotentials/03-rel.05-mrpp.inp,
	  testsuite/pseudopotentials/03-rel.test,
	  testsuite/pseudopotentials/04-nlcc.test,
	  testsuite/pseudopotentials/05-pp_tests.01-ae_pp.inp,
	  testsuite/pseudopotentials/05-pp_tests.02-tests_1.inp,
	  testsuite/pseudopotentials/05-pp_tests.03-tests_2.inp,
	  testsuite/pseudopotentials/05-pp_tests.test,
	  testsuite/pseudopotentials/Makefile.am: * Updated testsuite
	  reference values and tolerances.
	  * There is now an option to automatically update the testsuite
	  reference values and tolerances.
	  * Updated manual.
	  * Added more tests.

2012-06-04 15:00  micael

	* [r742] sample/Au/Au.ae, sample/Au/Au.rtm, sample/Cd/Cd,
	  sample/Cu/Cu.ae, sample/Cu/Cu.mrpp, sample/Cu/Cu.tm,
	  sample/Na/Na, sample/Si/Si, sample/Ti/Ti.ae, sample/Ti/Ti.mrpp,
	  sample/Ti/Ti.tm: * Updated sample input files.

2012-06-04 14:01  micael

	* [r741] src/atom.F90: * Removed a couple of unused variables.

2012-06-04 13:11  micael

	* [r740] doc/ape.texi, m4/libxc.m4, src/functionals.F90,
	  src/wave_equations.F90,
	  testsuite/basic/04-ODE_solver.01-rkpd8.inp,
	  testsuite/basic/04-ODE_solver.02-rk4.inp: * Renamed the MaxSteps
	  and SteppingFunction variables
	  * Support for the upcoming libxc 2.0.0

2012-06-04 10:21  micael

	* [r739] src/atom.F90, src/atom_ps_inc.F90, src/eigensolver.F90,
	  src/ode_integrator.F90, src/potentials.F90,
	  src/quantum_numbers.F90, src/states.F90, src/states_batch.F90,
	  src/wave_equations.F90: * Spin-polarized Dirac equation is
	  finally working.

2012-05-28 15:13  micael

	* [r738] src/atom.F90, src/eigensolver.F90, src/ode_integrator.F90,
	  src/potentials.F90, src/states.F90, src/states_batch.F90,
	  src/wave_equations.F90: * Some cleaning of unused variables.

2012-05-28 10:00  micael

	* [r737] doc/ape.texi, src/atom.F90, src/eigensolver.F90,
	  src/mixing.F90, src/states.F90: * Redefined convergence criteria
	  and changed default values.
	  * Changed default mixing value to 0.3.
	  * Changed default eigensolver tolerance to 1e-8
	  * Bug fix in the calculation of the outermost node and peak of
	  the wavefucntions.

2012-05-18 07:58  micael

	* [r736] src/ode_integrator.F90: * Bug fix: error message was not
	  printed correctly.

2012-05-10 15:17  micael

	* [r735] src/atom.F90: * Bug fix: ionization potential from the
	  HOMO eigenvalue was not correct if one of the spin-channels was
	  empty.

2012-05-10 15:08  micael

	* [r734] testsuite/basic/06-mixing.01-linear.inp,
	  testsuite/basic/06-mixing.02-broyden.inp,
	  testsuite/basic/06-mixing.03-broyden2.inp: * Updated testsuite.

2012-05-10 14:34  micael

	* [r733] src/eigensolver.F90, src/potentials.F90, src/states.F90,
	  src/states_batch.F90: * Reverting some previous changes. Dirac
	  equation with spin-polarization is still not fully working. In
	  particular, it is not working for closed-shell atoms.

2012-05-10 09:45  micael

	* [r732] src/potentials.F90: * Added a function to tell if the
	  potential has spin polarization or not, i.e. if v_up == v_dn.

2012-05-10 09:44  micael

	* [r731] src/eigensolver.F90: * Bug fix in eigensolver: criteria to
	  refine brackets was still wrong.
	  * Improved debug output of the eigensolver.

2012-05-09 17:45  micael

	* [r730] src/eigensolver.F90: * Small change in the way the
	  bracketing is done.

2012-05-09 17:20  micael

	* [r729] src/loc_potentials.F90, src/ode_integrator.F90,
	  src/potentials.F90, src/states_batch.F90: * The code is now able
	  to properly handle degenerate sg=up and sg=dn states.
	  * Improved boundary conditions at infinity for the spin-polarized
	  dirac equation.

2012-05-09 17:09  micael

	* [r728] src/states.F90: * Kinetic energy of a state was wrong for
	  states with |2m|=2l+1.

2012-05-09 14:10  micael

	* [r727] src/ode_integrator.F90, src/potentials.F90,
	  src/wave_equations.F90: * Renamed some functions and variables to
	  improve clarity.
	  * Added some documentation.

2012-05-09 13:07  micael

	* [r726] src/atom.F90: * Total energy printed during SCF cycle was
	  calculated with an inconstent potential.

2012-05-09 12:58  micael

	* [r725] src/Makefile.am, src/atom.F90, src/mix.F90,
	  src/mixing.F90, src/parser_symbols.F90, src/potentials.F90: *
	  Some cleaning of the mixing module.
	  * Changed the naming of the mixing input variables to make them
	  more consistent.

2012-05-08 17:07  micael

	* [r724] src/eigensolver.F90: * Simple improvement to the
	  bracketing that can, in some circunstances, speed up the code by
	  a factor of 5.

2012-05-08 14:58  micael

	* [r723] src/ode_integrator.F90, src/states.F90: * Small bug fix in
	  the boundary conditions.
	  * Laplacian of the density is now working for 4-spinors.

2012-05-08 13:25  micael

	* [r722] src/states.F90: * Gradient of the density is now working
	  with 4-spinors.

2012-05-08 13:01  micael

	* [r721] src/ode_integrator.F90, src/odeint.c,
	  src/wave_equations.F90: * More cleaning and simplification: now
	  the ode_integrator object stores the potential, the energy and
	  the quantum numbers.

2012-05-08 11:01  micael

	* [r720] src/Makefile.am, src/atom.F90, src/atom_ae_inc.F90,
	  src/atom_ps_inc.F90, src/eigensolver.F90, src/hamann.F90,
	  src/mrpp.F90, src/mrpp_equations.F90, src/ode_integrator.F90,
	  src/odeint.c, src/parser_symbols.F90, src/states.F90,
	  src/states_batch.F90, src/tm.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90:
	  * Rewrote the ode integration part to clearly separate the ode
	  equations that are solved from the actual wave-equations.
	  * ode_solve now takes a pointer to a Fortran type that holds what
	  is necessary to compute the derivatives. This way it is not
	  necessary to store that data as global variables.
	  * The GSL objects to do the ode integration are initialized just
	  before the integration, so that the dimension of the system of
	  equations can be change. This is useful to speed up the case
	  where |2m|=2l+1.
	  * Some further simplifications and improvements...

2012-05-07 16:33  micael

	* [r719] src/states.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90:
	  * 4-spinors are now stored in the following order: (g+, f+, g-,
	  f-).
	  * Some cleaning.
	  * Gradient and laplacian of the density for 4-spinors are now
	  wrong. This should be fixed later.

2012-05-07 14:56  micael

	* [r718] src/quantum_numbers.F90, src/wave_equations.F90,
	  src/wave_equations_integrator.F90: * States with abs(m) = l + 1/2
	  are now two-component spinors.

2012-05-07 14:04  micael

	* [r717] src/atom.F90, src/atom_ae_inc.F90, src/atom_ps_inc.F90,
	  src/eigensolver.F90, src/mrpp_equations.F90, src/states.F90,
	  src/states_batch.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90:
	  * Dirac equation with spin-polarization seems to be working,
	  although the code still needs some cleaning and optimization.
	  * Changed the way the two sets of boundary conditions of the
	  Dirac equation with spin-polarization are handled:
	  they are now integrated at the same time by the ODE solver as a
	  single set of equations.

2012-05-04 10:23  micael

	* [r716] src/quantum_numbers.F90: * Maximum occupation of states
	  with m/= 0 was not correct.

2012-04-27 16:44  micael

	* [r715] src/wave_equations_integrator.F90: * Some cleaning.

2012-04-27 14:46  micael

	* [r714] m4/libxc.m4, src/functionals.F90, src/parser_symbols.F90:
	  * Made APE compatible with all the official releases of libxc.

2012-04-27 14:35  tiago

	* [r713] src/eigensolver.F90, src/messages.F90,
	  src/mrpp_equations.F90, src/quantum_numbers.F90, src/states.F90,
	  src/states_batch.F90, src/wave_equations.F90,
	  src/wave_equations_integrator.F90: * The inward and outward
	  integrations are now done in the same subroutine
	  (wave_equation_integration).
	  * Inward_integration subroutine now only returns the first points
	  for the integration. Same for the outward.
	  * Wave-functions integration is now done between each point in
	  the mesh.
	  * Integration of RSDFT equations is now done separately for each
	  set.
	  * Several bug fixes on the RSDFT part.

2012-04-27 09:14  micael

	* [r712] testsuite/all_electron/01-non_rel.test,
	  testsuite/all_electron/02-scalar_rel.test,
	  testsuite/all_electron/03-rel.test,
	  testsuite/all_electron/05-charged.test: * Updated reference
	  values for the all-electron tests.

2012-04-27 08:36  micael

	* [r711] src/mrpp.F90, src/tm.F90: * Residues of the non-linear
	  equations are now also printed to the pp/info file at the end of
	  the TM and MRPP generation.

2012-04-27 08:22  micael

	* [r710] doc/ape.texi: * Bug fix in the manual.

2012-04-26 19:47  micael

	* [r708] src/ps_io.F90: * Fixed problem with the xc functional
	  specification in the UPF fileformat.

2012-04-26 17:24  micael

	* [r707] src/Makefile.am, src/math.F90, src/mesh.F90,
	  src/utilities_f.F90: * Fixed circular dependencies in the modules
	  by spliting the utilities module.

2012-04-26 16:52  micael

	* [r706] doc/ape.texi: * Update to the manual.

2012-04-26 16:33  micael

	* [r705] src/mrpp.F90, src/mrpp_equations.F90, src/states.F90,
	  src/tm.F90, src/tm_equations.F90,
	  testsuite/pseudopotentials/01-non_rel.test,
	  testsuite/pseudopotentials/02-scalar_rel.test,
	  testsuite/pseudopotentials/03-rel.test: * Changed the stopping
	  criteria for the multiroot solver used by the TM and MRPP
	  schemes. Now the relative difference in the coefficients is used.
	  * Update tests to tackle changes in the output.

2012-04-26 09:36  micael

	* [r704] src/states.F90: * Pseudopotential genration scheme is now
	  printed for each component.

2012-04-26 09:26  micael

	* [r703] testsuite/pseudopotentials/01-non_rel.02-ham.inp,
	  testsuite/pseudopotentials/01-non_rel.03-tm.inp,
	  testsuite/pseudopotentials/01-non_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/02-scalar_rel.02-hamann.inp,
	  testsuite/pseudopotentials/02-scalar_rel.03-tm.inp,
	  testsuite/pseudopotentials/02-scalar_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/03-rel.02-hamann.inp,
	  testsuite/pseudopotentials/03-rel.03-tm.inp,
	  testsuite/pseudopotentials/03-rel.04-rtm.inp,
	  testsuite/pseudopotentials/03-rel.05-mrpp.inp,
	  testsuite/pseudopotentials/04-nlcc.02-atom.inp,
	  testsuite/pseudopotentials/04-nlcc.03-fhi.inp: * Update the
	  testsuite input files to make them compatible with the previous
	  commit.

2012-04-26 09:24  micael

	* [r702] src/atom_ps_inc.F90, src/mrpp.F90, src/mrpp_equations.F90,
	  src/states.F90, src/states_batch.F90: * Removed the PPScheme
	  variable and changed the PPComponents block so that the scheme is
	  specified for each component. This means it is now possible to
	  use different schemes at the same time.
	  * Valence states higher in energy than the ones specified in the
	  PPComponents block are now included properly.
	  * Now only semi-core component should be specified for the MRPP
	  scheme, as the code will find the corresponding valence state
	  automatically. Also, the same cut-off radius will be used for
	  both, as I realized that in fact it made no sense for it to be
	  different.

2012-04-24 12:49  micael

	* [r701] src/Makefile.am, src/mesh.F90, src/utilities_f.F90: * If
	  the lower bound of the integration interval is smaller than the
	  first point of the mesh, the integration in the region outside
	  the mesh is done by using a polynomial extrapolation.

2012-03-20 15:38  micael

	* [r700] src/states.F90: * Removed 4*Pi factor that should not be
	  there.

2012-03-16 13:32  micael

	* [r699] src/states_batch.F90: * Bug fixed in the Averill-Painter
	  smearing.

2012-03-09 16:41  micael

	* [r698] src/states_batch.F90: * Bug fixed in the Averill-Painter
	  smearing.

2012-03-09 16:40  micael

	* [r697] src/eigensolver.F90: * Nothing should be done in
	  eigensolver_bracket if the number of eigenvalues to bracket is
	  zero.

2012-03-09 10:55  micael

	* [r696] src/atom.F90: * New argument from states_batch_smearing
	  was missing in one call.

2012-03-09 10:51  micael

	* [r695] src/atom.F90: * I forgot to commit this file.

2012-03-09 10:47  micael

	* [r694] src/states_batch.F90: * Removed debug statement that was
	  left over.

2012-03-09 10:46  micael

	* [r693] src/states_batch.F90,
	  testsuite/all_electron/06-smearing.test: * Fixed bug in
	  Averill-Painter smearing: two states eigenvalues should be
	  considered equal if they differ by less than the eigensolver
	  tolerance.

2012-03-09 09:47  micael

	* [r692] src/kb_projectors.F90, src/states.F90,
	  src/states_batch.F90, src/wave_equations_integrator.F90: *
	  Removed unused variables.
	  * Fixed length of some strings.

2012-03-08 19:06  micael

	* [r691] src/wave_equations_integrator.F90: * Factor was wrong by a
	  factor of 10.

2012-03-08 19:03  micael

	* [r690] testsuite/all_electron/02-scalar_rel.01-no_spin.inp,
	  testsuite/all_electron/02-scalar_rel.02-spin.inp,
	  testsuite/all_electron/03-rel.01-no_spin.inp,
	  testsuite/pseudopotentials/03-rel.05-mrpp.inp: * Update the
	  values of the ODEIntTolerance.

2012-03-08 18:24  micael

	* [r689] src/functionals.F90: * Shift of potentials was not correct
	  for one point.

2012-03-08 16:27  micael

	* [r688] src/functionals.F90: * Small typo.

2012-03-08 16:26  micael

	* [r687] src/xc.F90: * It is not necessary any more to set the
	  density and its derivatives to zero if they are bellow some
	  treshold.

2012-03-08 16:18  micael

	* [r686] src/wave_equations.F90, src/wave_equations_integrator.F90:
	  * Changed the meaning of the ODEIntTolerance: now it is the
	  tolerance of the higher precision integrator, instead of being
	  the square root. Changed the default accordingly.
	  * The value below which the wavefunction is considered to be zero
	  is now the integrator tolerance time 10^-2.

2012-03-06 15:45  micael

	* [r685] src/atom.F90, src/states_batch.F90: * The code now stops
	  if the Averill-Painter smearing is used without at least one
	  non-fully occupied state.

2012-02-28 11:34  micael

	* [r684] src/states_batch.F90: * Bug fix: ordering of the states in
	  the states_batch_sort routine was wrong when there is only one
	  state.

2012-02-27 13:52  micael

	* [r683] src/atom.F90, src/atom_ps_inc.F90: * Some compilers seem
	  to have problems when an intent(inout) argument of a routine is a
	  pointer returned by a function. I'm not sure what the Fortran
	  standard says about this.

2012-02-03 17:47  micael

	* [r682] src/run_ape.F90, src/wave_equations_integrator.F90: *
	  Small bug fix in the determination of the practical infinity.
	  * XC evaluation should be done _after_ running an all-electron
	  calculation.

2012-02-01 16:29  tiago

	* [r681] src/states.F90, src/wave_equations_integrator.F90: * Bug
	  fixes.

2012-02-01 10:19  micael

	* [r680] src/atom.F90, src/run_ape.F90, src/states_batch.F90: *
	  Ionization potentials calculated from the HOMO eigenvalue and
	  from the total energy difference are now printed to the screen
	  and info file
	  * Bug fixed in the determination of the IP from the HOMO
	  eigenvalue.
	  * Some cleaning.

2012-01-30 18:58  micael

	* [r679] src/atom.F90, src/atom_ae_inc.F90, src/atom_ps_inc.F90,
	  src/xc.F90: * The states component of atom_t is now a batch of
	  states.

2012-01-30 18:45  micael

	* [r678] src/Makefile.am, src/atom.F90, src/atom_ps_inc.F90,
	  src/ps_generation.F90, src/sl_potentials.F90,
	  src/states_batch.F90,
	  testsuite/pseudopotentials/01-non_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/02-scalar_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/03-rel.05-mrpp.inp: * Moved the
	  content of the ps_generation module to the atom_ps_create
	  routine. This still needs a lot of cleaning.
	  * The PPSemiCoreComponents block is no longer used.
	  * Some cosmetic changes.
	  * Deleted some unused variables.

2012-01-30 16:51  micael

	* [r677] src/potentials.F90, src/states.F90,
	  src/wave_equations_derivs.F90: * Several bug fixes.

2012-01-30 12:30  tiago

	* [r676] src/atom.F90, src/parser_symbols.F90,
	  src/quantum_numbers.F90, src/run_ape.F90, src/states.F90,
	  src/states_batch.F90: * Added a runmode ("ip") that removed 1
	  electron from a previous AE calculation and solves the new
	  configuration.
	  * Changed the output for the RSDFT case; states are now displaed
	  by 'n_l_m' and 'sigma'.
	  * Added a routine to updated potentials.

2012-01-27 18:16  micael

	* [r675] src/atom_ps_inc.F90, src/ps_generation.F90,
	  src/states_batch.F90: * Some reorganization of the ps generation
	  and more "batchification".

2012-01-27 12:16  micael

	* [r674] src/atom.F90, src/atom_ps_inc.F90, src/ps_generation.F90,
	  src/run_ape.F90: * Moved the creation of the KB atom to its own
	  routine.

2012-01-27 11:44  micael

	* [r673] src/atom_ps_inc.F90, src/ps_generation.F90,
	  src/states.F90: * When using a Vanderbilt function for the local
	  part of the KB projector, the cutoff radius should be the radius
	  beyond which the pseudopotentials are all equal. Previously the
	  maximum value of the pseudopotential cutoff radii was used, but
	  this was wrong for the Hamann scheme.
	  * state_kb_projector does not return the quantum numbers of the
	  state anymore, as this is not really necessary.

2012-01-27 10:39  micael

	* [r672] src/Makefile.am, src/atom.F90, src/atom_ae_inc.F90,
	  src/atom_ps_inc.F90, src/ps_generation.F90: * Split atom.F90 into
	  three files, as it was getting too large.

2012-01-26 18:07  micael

	* [r671] src/atom.F90, src/ps_generation.F90: * KB generation now
	  is done for a batch of states.

2012-01-26 17:18  micael

	* [r670] src/atom.F90: * Added a couple of sanity checks for the
	  relativistic spin-polarized case.

2012-01-26 17:04  micael

	* [r669] src/atom.F90, src/hartree.F90, src/potentials.F90,
	  src/quantum_numbers.F90: * The atomic states are now initialized
	  from the input data directly to a batch. This should make the
	  code a lot easier to read...
	  * Several small bug fixes.

2012-01-26 14:24  micael

	* [r668] src/atom.F90, src/hartree.F90, src/xc.F90: * Hartree
	  potential is now written to a separate file.
	  * MGGA term is now written by the xc module.

2012-01-26 12:22  micael

	* [r667] doc/ape.texi, src/atom.F90, src/states.F90,
	  src/states_batch.F90: * Logarithmic derivatives tests is now done
	  for a fold of states.
	  * Logarithmic derivatives tests can now be done using an adaptive
	  energy step.
	  * Changed the default upper and lower bound for the logarithmic
	  derivatives tests.

2012-01-25 18:22  micael

	* [r666] doc/ape.texi: * Updated the manual and added some FAQ.

2012-01-25 17:18  micael

	* [r665] src/atom.F90, src/states.F90, src/states_batch.F90: *
	  Kinetic energy is now obtained for a batch.

2012-01-25 16:40  micael

	* [r664] src/atom.F90, src/functionals.F90, src/hartree.F90,
	  src/numerical_tests.F90, src/ps_generation.F90, src/states.F90,
	  src/states_batch.F90: * Added functions to compute the (total)
	  charge and magnetization densities.
	  * Hartree potential is now calculated using the charge density.
	  * Fixed calculation of the total magnetic moment.
	  * More batches...

2012-01-25 15:33  micael

	* [r663] src/atom.F90: * The transition dipole moments test now use
	  the batches of states.

2012-01-25 15:23  micael

	* [r662] src/atom.F90, src/states_batch.F90: * Added routine to get
	  a pointer to a given state of the batch.
	  * Replaced states_batch_is_empty by a states_batch_size.
	  * With this changes it is now possible to iterate over the states
	  of a batch.
	  * More use of the batches.

2012-01-25 14:52  micael

	* [r661] src/states.F90: * The state_*_m routines are not needed
	  any more. With this change, all the routines in the states module
	  act on only one state at a time.

2012-01-25 14:47  micael

	* [r660] src/Makefile.am, src/atom.F90, src/ps_generation.F90,
	  src/states_batch.F90, src/xc.F90: * Evaluation of the xc
	  potential is now done for a batch of states.
	  * Added function that returns the ionization potential of a batch
	  of states.

2012-01-25 14:19  micael

	* [r659] src/atom.F90, src/states.F90, src/states_batch.F90: *
	  Calculation of density moments is now done for of a batch of
	  states.

2012-01-25 14:03  micael

	* [r658] src/atom.F90, src/states.F90, src/states_batch.F90: * The
	  states_ps_io_set routine is now called for a batch of states.

2012-01-24 15:59  micael

	* [r657] src/atom.F90, src/potentials.F90, src/ps_generation.F90,
	  src/quantum_numbers.F90, src/states_batch.F90,
	  src/wave_equations_derivs.F90: * Added sigma quantum number.
	  * Smearing routine now takes an optional argument that allows to
	  change the number of electrons in the system.
	  * Added a function that returns Bxc.

2012-01-24 10:24  micael

	* [r656] src/atom.F90, src/states.F90, src/states_batch.F90: *
	  atom_t now includes a batch of states. For now this batch just
	  points to the states of the atom, but it should replace it
	  somewhere in the future.
	  * Added functions to calculate the gradient and laplacian of the
	  density and the kinetic energy density of a batch of states.
	  * Added a subroutine to output the densities of a batch of
	  states.
	  * The new routines are now used in the atom module.

2012-01-24 09:32  micael

	* [r655] src/states_batch.F90: * It is now possible to sort a batch
	  of states by increasing quantum numbers.
	  * States are now sorted by increasing quantum numbers before
	  calling the eigensolver bracketing.

2012-01-23 15:56  micael

	* [r654] src/eigensolver.F90, src/quantum_numbers.F90,
	  src/states.F90, src/states_batch.F90: * The bracketing of the
	  eigenvalues is now done for a fold of quantum numbers.

2012-01-23 11:05  micael

	* [r653] src/eigensolver.F90, src/hamann.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/quantum_numbers.F90, src/states.F90,
	  src/states_batch.F90, src/tm.F90, src/tm_equations.F90,
	  src/wave_equations.F90, src/wave_equations_integrator.F90: *
	  wf_dim is not passed anymore as a subroutine argument. It is
	  rather determined from the quantum numbers.
	  * More work on the way the eigensolver is called for a batch of
	  states.

2012-01-18 22:22  micael

	* [r652] src/eigensolver.F90: * Simplified the bracketing of the
	  eigenvalues.

2012-01-18 22:21  micael

	* [r651] src/atom.F90, src/wave_equations_integrator.F90: * The
	  dimensions of the system of ODE to solve is part of the
	  integrator_t object, so there is no need to pass it as argument
	  of some routines.

2012-01-17 16:11  micael

	* [r650] src/atom.F90, src/states_batch.F90: * During the SCF cycle
	  the states are divided into batchs of states that belong to the
	  same fold.
	  * Now all the states are included in the SCF cycle, not only the
	  occupied ones.

2012-01-17 16:10  micael

	* [r649] src/quantum_numbers.F90: * There is now a function to
	  check if two sets of quantum numbers belong to the same fold.

2012-01-17 16:09  micael

	* [r648] src/Makefile.am: * Added some missing dependencies of
	  states_batch.o.

2012-01-11 11:26  micael

	* [r647] testsuite/basic/04-ODE_solver.test,
	  testsuite/basic/08-wave_equations.01-schrodinger.inp,
	  testsuite/basic/08-wave_equations.02-scalar_rel.inp,
	  testsuite/basic/08-wave_equations.03-dirac.inp,
	  testsuite/basic/08-wave_equations.test: * Added a new test for
	  the wave-equations.
	  * Some small fixes to the tests related to the previous commit.

2012-01-11 10:57  tiago

	* [r646] src/atom.F90, src/states_batch.F90,
	  testsuite/all_electron/01-non_rel.test,
	  testsuite/all_electron/02-scalar_rel.test,
	  testsuite/all_electron/03-rel.test,
	  testsuite/all_electron/05-charged.test,
	  testsuite/all_electron/06-smearing.test: * The change in the
	  output advertized in rev#635 was not commited by mistake, it is
	  being added now.
	  * Updated testsuit to support the output.

2012-01-11 09:02  micael

	* [r645] src/wave_equations_integrator.F90: * Bug fix in the
	  determination of the practical infinity when using Dirac's
	  equation.
	  * Small cosmetic changes.

2012-01-10 19:05  micael

	* [r644] src/eigensolver.F90, src/states.F90, src/states_batch.F90:
	  * Now the unbound states are always checked outside the
	  eigensolver.

2012-01-10 19:02  micael

	* [r643] src/wave_equations_integrator.F90: * Small fixes in the
	  debug output of the wavefunction integrator.

2012-01-10 09:41  micael

	* [r642] testsuite/pseudopotentials/01-non_rel.03-tm.inp,
	  testsuite/pseudopotentials/01-non_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/01-non_rel.test,
	  testsuite/pseudopotentials/03-rel.03-tm.inp,
	  testsuite/pseudopotentials/03-rel.test: * Added tests for the KB
	  projectors.

2012-01-09 12:51  micael

	* [r641] src/atom.F90, src/run_ape.F90,
	  src/wave_equations_integrator.F90: * Several bug fixes: atom
	  states where not deallocated properly; when copying an ODE
	  integrator, GSL objects must be initialized properly instead of
	  just copying the pointers to them.

2012-01-09 09:48  micael

	* [r640] src/eigensolver.F90, src/states.F90: * Reverted unintended
	  change.

2012-01-09 09:46  micael

	* [r639] src/eigensolver.F90, src/states.F90, src/states_batch.F90:
	  * Further improvements and simplifications in the eigensolver.

2012-01-08 18:03  micael

	* [r638] src/states_batch.F90: * There is now a better check as if
	  a state is unbound or not.

2012-01-08 17:41  micael

	* [r637] src/eigensolver.F90, src/states.F90, src/states_batch.F90:
	  * Some reorganization.
	  * Changed the name of some routines.

2012-01-08 16:56  micael

	* [r636] src/eigensolver.F90, src/wave_equations.F90: * Moved the
	  functions to determine the maximum and minimum possible values
	  for the eigenvalues to the wave_equations module.

2012-01-08 15:31  tiago

	* [r635] src/atom.F90, src/ps_generation.F90,
	  src/quantum_numbers.F90, src/states.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90:
	  * Add secondary total angular momentum quantum number "m".
	  * It's now possible to add an extra collumn at the "Orbitals"
	  block to pass "m".
	  * Spin is only outputed now for spin-polarized calculations.

2012-01-05 10:59  micael

	* [r634] src/atom.F90, src/states.F90, src/states_batch.F90: *
	  Added a routine to compute the density of a batch.
	  * Added comments and routine headers.
	  * Minor improvements.

2012-01-05 10:02  micael

	* [r633] src/Makefile.am, src/atom.F90, src/eigensolver.F90,
	  src/parser_symbols.F90, src/states.F90, src/states_batch.F90: *
	  Added the possibility to have a batch of states, which is an
	  array of pointers to some states.
	  * Some operations are now done on a batch of states.
	  * Eigenvolver no longer returns the wavefunctions, just the
	  eigenvalue.
	  * Split the state_update routine into state_update_wavefunction
	  and state_eigensolve.

2012-01-05 09:57  micael

	* [r632] testsuite/all_electron/06-smearing.01-semiconducting.inp,
	  testsuite/all_electron/06-smearing.02-averill_painter.inp,
	  testsuite/all_electron/06-smearing.test,
	  testsuite/all_electron/Makefile.am: * Added test for smearing.

2011-12-08 12:03  micael

	* [r631] src/atom.F90, src/ps_generation.F90, src/ps_io.F90,
	  src/run_ape.F90, src/states.F90,
	  testsuite/all_electron/03-rel.test,
	  testsuite/basic/04-ODE_solver.test: * Pseudopotential generation
	  is working again, although some things might still be broken.
	  * Updated some tests from the testsuite.
	  * Some cleanup.

2011-12-07 18:45  tiago

	* [r630] src/atom.F90, src/quantum_numbers.F90, src/states.F90,
	  src/wave_equations.F90, src/wave_equations_derivs.F90,
	  src/wave_equations_integrator.F90: *Starting points for the
	  unpolarized Dirac equation (inward integration) are now obtained
	  with a power series expansion, rather than with Bessel functions.
	  *Continued with the RSDFT implementation: corrected coeficients
	  and derivatives; added density, gradient and laplacian.

2011-12-06 16:15  fnog

	* [r629] src/ps_generation.F90: Corrected the value of rc_max that
	  was being used by Vanderbilt local potential:
	  now it ignores valence rc for angular momentum channels with both
	  valence and
	  semicore components.

2011-11-16 15:19  tiago

	* [r627] src/atom.F90, src/functionals.F90, src/odeint.c,
	  src/ps_generation.F90, src/run_ape.F90, src/states.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  src/xc.F90: * Added some changes that were missing in previous
	  commit.
	  * Corrected some spacing errors.
	  * Added GSL support for 4-dimensional systems of equations.
	  * First steps on RSDFT implementation.

2011-11-04 10:09  tiago

	* [r626] src/atom.F90, src/states.F90,
	  testsuite/all_electron/01-non_rel.test,
	  testsuite/all_electron/02-scalar_rel.test,
	  testsuite/all_electron/03-rel.test,
	  testsuite/all_electron/04-unbound.test,
	  testsuite/all_electron/05-charged.test: * Changed the way how
	  states are stored, in preparation for RSDFT.
	  * Eingenvalues are know all outputed in one column.
	  * Updated testsuit to support the new output.
	  * PP generation is NOT working at this time.

2011-10-10 14:34  micael

	* [r625] Doxyfile: * Add initial support for Doxygen.

2011-08-26 17:46  micael

	* [r624] testsuite/pseudopotentials/01-non_rel.01-ae.inp,
	  testsuite/pseudopotentials/01-non_rel.02-ham.inp,
	  testsuite/pseudopotentials/01-non_rel.03-tm.inp,
	  testsuite/pseudopotentials/01-non_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/01-non_rel.test,
	  testsuite/pseudopotentials/02-scalar_rel.01-ae.inp,
	  testsuite/pseudopotentials/02-scalar_rel.03-tm.inp,
	  testsuite/pseudopotentials/02-scalar_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/02-scalar_rel.test,
	  testsuite/pseudopotentials/03-rel.01-ae.inp,
	  testsuite/pseudopotentials/03-rel.02-hamann.inp,
	  testsuite/pseudopotentials/03-rel.03-tm.inp,
	  testsuite/pseudopotentials/03-rel.04-rtm.inp,
	  testsuite/pseudopotentials/03-rel.05-mrpp.inp,
	  testsuite/pseudopotentials/03-rel.test,
	  testsuite/pseudopotentials/04-nlcc.01-ae.inp,
	  testsuite/pseudopotentials/04-nlcc.02-atom.inp,
	  testsuite/pseudopotentials/04-nlcc.03-fhi.inp,
	  testsuite/pseudopotentials/04-nlcc.test: * Added and update
	  pseudopotentials tests

2011-08-26 15:23  micael

	* [r623] src/ps_io.F90, src/xc.F90: * Fixed some small numerical
	  problems in pseudopotentials output.
	  * One of the constants printed to output in one of the NLCC
	  schemes was missing a 4Pi factor. This is needed to compare its
	  values with the one given by the code of JLM.
	  --This line, and those below, will be ignored--
	  
	  M src/ps_io.F90
	  M src/xc.F90

2011-08-23 16:22  micael

	* [r622] src/ps_io.F90: * Fixed numerical problem in the
	  interpolation between the meshes when writing the
	  pseudopontentials in the Siesta format.

2011-08-23 10:51  micael

	* [r621] testsuite/all_electron/Makefile.am: * Removed deleted file
	  from the Makefile.

2011-08-23 10:50  micael

	* [r620] testsuite/all_electron/04-unbound.01-B.inp: * Removed file
	  that was commited by mistake.

2011-08-23 10:02  micael

	* [r619] testsuite/libxc/01-H.test, testsuite/libxc/02-H_spin.test,
	  testsuite/libxc/03-He.test, testsuite/libxc/04-He_spin.test,
	  testsuite/libxc/05-Li.test, testsuite/libxc/185-gga_k_apbe.inp,
	  testsuite/libxc/187-gga_k_tw1.inp,
	  testsuite/libxc/188-gga_k_tw2.inp,
	  testsuite/libxc/189-g90_k_tw4.inp,
	  testsuite/libxc/189-gga_k_tw3.inp,
	  testsuite/libxc/190-gga_k_tw4.inp,
	  testsuite/libxc/50-lda_k_tf.inp,
	  testsuite/libxc/500-gga_k_vw.inp,
	  testsuite/libxc/501-gga_k_ge2.inp,
	  testsuite/libxc/502-gga_k_golden.inp,
	  testsuite/libxc/503-gga_k_yt65.inp,
	  testsuite/libxc/504-gga_k_baltin.inp,
	  testsuite/libxc/505-gga_k_lieb.inp,
	  testsuite/libxc/506-gga_k_absr1.inp,
	  testsuite/libxc/507-gga_k_absr2.inp,
	  testsuite/libxc/508-gga_k_gr.inp,
	  testsuite/libxc/509-gga_k_ludena.inp,
	  testsuite/libxc/51-lda_k_lp.inp,
	  testsuite/libxc/510-gga_k_gp85.inp,
	  testsuite/libxc/511-gga_k_pearson.inp,
	  testsuite/libxc/512-gga_k_ol1.inp,
	  testsuite/libxc/513-gga_k_ol2.inp,
	  testsuite/libxc/514-gga_k_fr_b88.inp,
	  testsuite/libxc/515-gga_k_fr_pw86.inp,
	  testsuite/libxc/516-gga_k_dk.inp,
	  testsuite/libxc/517-gga_k_perdew.inp,
	  testsuite/libxc/518-gga_k_vsk.inp,
	  testsuite/libxc/519-gga_k_vjks.inp,
	  testsuite/libxc/520-gga_k_ernzerhof.inp,
	  testsuite/libxc/521-gga_k_lc94.inp,
	  testsuite/libxc/522-gga_k_llp.inp,
	  testsuite/libxc/523-gga_k_thakkar.inp,
	  testsuite/libxc/Makefile.am: * Added tests for kinetic energy
	  functionals.

2011-08-22 15:15  micael

	* [r618] testsuite/libxc/01-H.test, testsuite/libxc/02-H_spin.test,
	  testsuite/libxc/03-He.test, testsuite/libxc/04-He_spin.test,
	  testsuite/libxc/05-Li.test, testsuite/libxc/201-mgga_x_lta.inp,
	  testsuite/libxc/202-mgga_x_tpss.inp,
	  testsuite/libxc/203-mgga_x_m06l.inp,
	  testsuite/libxc/204-mgga_x_gvt4.inp,
	  testsuite/libxc/205-mgga_x_tau_hcth.inp,
	  testsuite/libxc/205-mgga_x_tau_htch.inp,
	  testsuite/libxc/206-mgga_x_br89.inp,
	  testsuite/libxc/207-mgga_x_bj06.inp,
	  testsuite/libxc/208-mgga_x_tb09.inp,
	  testsuite/libxc/209-mgga_x_rpp10.inp,
	  testsuite/libxc/231-mgga_c_tpss.inp,
	  testsuite/libxc/232-mgga_c_vsxc.inp: * Added tests for MGGAs from
	  libxc.
	  * Disable the functionals that are not working properly.

2011-08-22 14:35  micael

	* [r617] src/parser_symbols.F90, testsuite/libxc/01-H.test,
	  testsuite/libxc/02-H_spin.test, testsuite/libxc/03-He.test,
	  testsuite/libxc/04-He_spin.test, testsuite/libxc/05-Li.test,
	  testsuite/libxc/101-gga_x_pbe.inp,
	  testsuite/libxc/102-gga_x_pbe_r.inp,
	  testsuite/libxc/103-gga_x_b86.inp,
	  testsuite/libxc/104-gga_x_herman.inp,
	  testsuite/libxc/105-gga_x_b86_mgc.inp,
	  testsuite/libxc/106-gga_x_b88.inp,
	  testsuite/libxc/107-gga_x_g96.inp,
	  testsuite/libxc/108-gga_x_pw86.inp,
	  testsuite/libxc/109-gga_x_pw91.inp,
	  testsuite/libxc/110-gga_x_optx.inp,
	  testsuite/libxc/111-gga_x_dk87_r1.inp,
	  testsuite/libxc/112-gga_x_dk87_r2.inp,
	  testsuite/libxc/113-gga_x_lg93.inp,
	  testsuite/libxc/114-gga_x_ft97_a.inp,
	  testsuite/libxc/115-gga_x_ft97_b.inp,
	  testsuite/libxc/116-gga_x_pbe_sol.inp,
	  testsuite/libxc/117-gga_x_rpbe.inp,
	  testsuite/libxc/118-gga_x_wc.inp,
	  testsuite/libxc/119-gga_x_mpw91.inp,
	  testsuite/libxc/120-gga_x_am05.inp,
	  testsuite/libxc/121-gga_x_pbea.inp,
	  testsuite/libxc/122-gga_x_mpbe.inp,
	  testsuite/libxc/123-gga_x_xpbe.inp,
	  testsuite/libxc/125-gga_x_bayesian.inp,
	  testsuite/libxc/126-gga_x_pbe_jsjr.inp,
	  testsuite/libxc/130-gga_c_pbe.inp,
	  testsuite/libxc/131-gga_c_lyp.inp,
	  testsuite/libxc/132-gga_c_p86.inp,
	  testsuite/libxc/133-gga_c_pbe_sol.inp,
	  testsuite/libxc/134-gga_c_pw91.inp,
	  testsuite/libxc/135-gga_c_am05.inp,
	  testsuite/libxc/136-gga_c_xpbe.inp,
	  testsuite/libxc/137-gga_c_lm.inp,
	  testsuite/libxc/138-gga_c_pbe_jrgx.inp,
	  testsuite/libxc/139-gga_x_optb88_vdw.inp,
	  testsuite/libxc/140-gga_x_pbek1_vdw.inp,
	  testsuite/libxc/141-gga_x_optpbe_vdw.inp,
	  testsuite/libxc/142-gga_x_rge2.inp,
	  testsuite/libxc/143-gga_c_rge2.inp,
	  testsuite/libxc/144-gga_x_rpw86.inp,
	  testsuite/libxc/145-gga_x_kt1.inp,
	  testsuite/libxc/146-gga_xc_kt2.inp,
	  testsuite/libxc/147-gga_c_wl.inp,
	  testsuite/libxc/148-gga_c_wi.inp,
	  testsuite/libxc/149-gga_x_mb88.inp,
	  testsuite/libxc/160-gga_x_lb.inp,
	  testsuite/libxc/161-gga_xc_hcth_93.inp,
	  testsuite/libxc/162-gga_xc_hcth_120.inp,
	  testsuite/libxc/163-gga_xc_hcth_147.inp,
	  testsuite/libxc/164-gga_xc_hcth_407.inp,
	  testsuite/libxc/165-gga_xc_edf1.inp,
	  testsuite/libxc/166-gga_xc_xlyp.inp,
	  testsuite/libxc/167-gga_xc_b97.inp,
	  testsuite/libxc/168-gga_xc_b97_1.inp,
	  testsuite/libxc/169-gga_xc_b97_2.inp,
	  testsuite/libxc/170-gga_xc_b97_d.inp,
	  testsuite/libxc/171-gga_xc_b97_k.inp,
	  testsuite/libxc/172-gga_xc_b97_3.inp,
	  testsuite/libxc/173-gga_xc_pbe1w.inp,
	  testsuite/libxc/174-gga_xc_mpwlyp1w.inp,
	  testsuite/libxc/175-gga_xc_pbelyp1w.inp,
	  testsuite/libxc/176-gga_xc_sb98_1a.inp,
	  testsuite/libxc/177-gga_xc_sb98_1b.inp,
	  testsuite/libxc/178-gga_xc_sb98_1c.inp,
	  testsuite/libxc/179-gga_xc_sb98_2a.inp,
	  testsuite/libxc/180-gga_xc_sb98_2b.inp,
	  testsuite/libxc/181-gga_xc_sb98_2c.inp,
	  testsuite/libxc/183-gga_x_ol2.inp,
	  testsuite/libxc/184-gga_x_apbe.inp,
	  testsuite/libxc/186-gga_c_apbe.inp,
	  testsuite/libxc/191-gga_x_htbs.inp,
	  testsuite/libxc/192-gga_x_airy.inp,
	  testsuite/libxc/193-gga_x_lag.inp: * Added some missing GGAs from
	  libxc.
	  * Added tests for the GGAs from libxc.

2011-08-19 17:06  micael

	* [r616] testsuite/all_electron/01-non_rel.01-no_spin.inp,
	  testsuite/all_electron/01-non_rel.02-spin.inp,
	  testsuite/all_electron/01-non_rel.test,
	  testsuite/all_electron/02-scalar_rel.01-no_spin.inp,
	  testsuite/all_electron/02-scalar_rel.02-spin.inp,
	  testsuite/all_electron/02-scalar_rel.test,
	  testsuite/all_electron/03-rel.01-no_spin.inp,
	  testsuite/all_electron/03-rel.test,
	  testsuite/all_electron/04-unbound.01-B.inp,
	  testsuite/all_electron/04-unbound.01-Li.inp,
	  testsuite/all_electron/04-unbound.test,
	  testsuite/all_electron/05-charged.01-C+.inp,
	  testsuite/all_electron/05-charged.02-C-.inp,
	  testsuite/all_electron/05-charged.test,
	  testsuite/all_electron/Makefile.am,
	  testsuite/basic/01-mesh.01-linear.inp,
	  testsuite/basic/01-mesh.02-log1.inp,
	  testsuite/basic/01-mesh.03-log2.inp,
	  testsuite/basic/01-mesh.test,
	  testsuite/basic/02-derivatives.01-splines.inp,
	  testsuite/basic/02-derivatives.02-finite_diff.inp,
	  testsuite/basic/02-derivatives.test,
	  testsuite/basic/03-integration.01-splines.inp,
	  testsuite/basic/03-integration.test,
	  testsuite/basic/04-ODE_solver.01-rkpd8.inp,
	  testsuite/basic/04-ODE_solver.02-rk4.inp,
	  testsuite/basic/04-ODE_solver.test,
	  testsuite/basic/05-hartree.01-splines.inp,
	  testsuite/basic/05-hartree.test,
	  testsuite/basic/06-mixing.01-linear.inp,
	  testsuite/basic/06-mixing.02-broyden.inp,
	  testsuite/basic/06-mixing.03-broyden2.inp,
	  testsuite/basic/06-mixing.test,
	  testsuite/basic/07-dens_moments.01-non_rel.inp,
	  testsuite/basic/07-dens_moments.02-rel.inp,
	  testsuite/basic/07-dens_moments.test,
	  testsuite/basic/Makefile.am, testsuite/libxc/000-none.inp,
	  testsuite/libxc/001-lda_x.inp, testsuite/libxc/001-none.inp,
	  testsuite/libxc/002-lda_c_wigner.inp,
	  testsuite/libxc/002-lda_x.inp, testsuite/libxc/003-lda_c_rpa.inp,
	  testsuite/libxc/003-lda_c_wigner.inp,
	  testsuite/libxc/004-lda_c_hl.inp,
	  testsuite/libxc/004-lda_c_rpa.inp,
	  testsuite/libxc/005-lda_c_gl.inp,
	  testsuite/libxc/005-lda_c_hl.inp,
	  testsuite/libxc/006-lda_c_gl.inp,
	  testsuite/libxc/006-lda_c_xalpha.inp,
	  testsuite/libxc/007-lda_c_vwn.inp,
	  testsuite/libxc/007-lda_c_xalpha.inp,
	  testsuite/libxc/008-lda_c_vwn.inp,
	  testsuite/libxc/008-lda_c_vwn_rpa.inp,
	  testsuite/libxc/009-lda_c_pz.inp,
	  testsuite/libxc/009-lda_c_vwn_rpa.inp, testsuite/libxc/01-H.inp,
	  testsuite/libxc/01-H.test, testsuite/libxc/010-lda_c_pz.inp,
	  testsuite/libxc/010-lda_c_pz_mod.inp,
	  testsuite/libxc/011-lda_c_ob_pz.inp,
	  testsuite/libxc/011-lda_c_pz_mod.inp,
	  testsuite/libxc/012-lda_c_ob_pz.inp,
	  testsuite/libxc/012-lda_c_pw.inp,
	  testsuite/libxc/013-lda_c_pw.inp,
	  testsuite/libxc/013-lda_c_pw_mod.inp,
	  testsuite/libxc/014-lda_c_ob_pw.inp,
	  testsuite/libxc/014-lda_c_pw_mod.inp,
	  testsuite/libxc/015-lda_c_ob_pw.inp,
	  testsuite/libxc/016-lda_c_vbh.inp,
	  testsuite/libxc/017-lda_c_ml1.inp,
	  testsuite/libxc/017-lda_c_vbh.inp,
	  testsuite/libxc/018-lda_c_ml2.inp,
	  testsuite/libxc/019-lda_c_gombas.inp,
	  testsuite/libxc/02-H_spin.inp, testsuite/libxc/02-H_spin.test,
	  testsuite/libxc/020-lda_xc_teter93.inp,
	  testsuite/libxc/022-lda_c_ml1.inp,
	  testsuite/libxc/023-lda_c_ml2.inp,
	  testsuite/libxc/024-lda_c_gombas.inp, testsuite/libxc/03-He.inp,
	  testsuite/libxc/03-He.test, testsuite/libxc/04-He_spin.inp,
	  testsuite/libxc/04-He_spin.test, testsuite/libxc/05-Li.inp,
	  testsuite/libxc/05-Li.test, testsuite/libxc/Makefile.am,
	  testsuite/pseudopotentials/01-non_rel.02-ham.inp,
	  testsuite/pseudopotentials/01-non_rel.03-tm.inp,
	  testsuite/pseudopotentials/01-non_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/02-scalar_rel.02-hamann.inp,
	  testsuite/pseudopotentials/02-scalar_rel.03-tm.inp,
	  testsuite/pseudopotentials/03-rel.02-hamann.inp,
	  testsuite/pseudopotentials/03-rel.05-mrpp.inp,
	  testsuite/pseudopotentials/Makefile.am: * Reorganized libxc tests
	  so that the file prefixes match the functional id.

2011-08-19 16:29  micael

	* [r615] Makefile.am, configure.ac, testsuite/Makefile.am,
	  testsuite/all_electron, testsuite/basic, testsuite/libxc,
	  testsuite/libxc/001-none.inp, testsuite/libxc/002-lda_x.inp,
	  testsuite/libxc/003-lda_c_wigner.inp,
	  testsuite/libxc/004-lda_c_rpa.inp,
	  testsuite/libxc/005-lda_c_hl.inp,
	  testsuite/libxc/006-lda_c_gl.inp,
	  testsuite/libxc/007-lda_c_xalpha.inp,
	  testsuite/libxc/008-lda_c_vwn.inp,
	  testsuite/libxc/009-lda_c_vwn_rpa.inp, testsuite/libxc/01-H.inp,
	  testsuite/libxc/01-H.test, testsuite/libxc/010-lda_c_pz.inp,
	  testsuite/libxc/011-lda_c_pz_mod.inp,
	  testsuite/libxc/012-lda_c_ob_pz.inp,
	  testsuite/libxc/013-lda_c_pw.inp,
	  testsuite/libxc/014-lda_c_pw_mod.inp,
	  testsuite/libxc/015-lda_c_ob_pw.inp,
	  testsuite/libxc/016-lda_c_vbh.inp,
	  testsuite/libxc/017-lda_c_ml1.inp,
	  testsuite/libxc/018-lda_c_ml2.inp,
	  testsuite/libxc/019-lda_c_gombas.inp,
	  testsuite/libxc/02-H_spin.inp, testsuite/libxc/02-H_spin.test,
	  testsuite/libxc/020-lda_xc_teter93.inp,
	  testsuite/libxc/03-He.inp, testsuite/libxc/03-He.test,
	  testsuite/libxc/04-He_spin.inp, testsuite/libxc/04-He_spin.test,
	  testsuite/libxc/05-Li.inp, testsuite/libxc/05-Li.test,
	  testsuite/libxc/Makefile.am, testsuite/pseudopotentials: * Added
	  a set of tests for the libxc LDA functionals. GGA's and MGGA's
	  should follow soon.

2011-08-19 10:35  micael

	* [r614] Makefile.am, configure.ac, testsuite/01-Li.01-ae_pp.inp,
	  testsuite/01-Li.02-tm.inp, testsuite/01-Li.03-mrpp.inp,
	  testsuite/01-Li.test, testsuite/02-Cr.01-ae.inp,
	  testsuite/02-Cr.02-hamann.inp, testsuite/02-Cr.03-tm.inp,
	  testsuite/02-Cr.04-mrpp.inp, testsuite/02-Cr.test,
	  testsuite/03-Au.01-ae.inp, testsuite/03-Au.02-hamann.inp,
	  testsuite/03-Au.03-tm.inp, testsuite/03-Au.04-rtm.inp,
	  testsuite/03-Au.05-mrpp.inp, testsuite/03-Au.test,
	  testsuite/Makefile.am, testsuite/all_electron,
	  testsuite/all_electron/01-non_rel.01-no_spin.inp,
	  testsuite/all_electron/01-non_rel.02-spin.inp,
	  testsuite/all_electron/01-non_rel.test,
	  testsuite/all_electron/02-scalar_rel.01-no_spin.inp,
	  testsuite/all_electron/02-scalar_rel.02-spin.inp,
	  testsuite/all_electron/02-scalar_rel.test,
	  testsuite/all_electron/03-rel.01-no_spin.inp,
	  testsuite/all_electron/03-rel.test,
	  testsuite/all_electron/04-unbound.01-B.inp,
	  testsuite/all_electron/04-unbound.01-Li.inp,
	  testsuite/all_electron/04-unbound.test,
	  testsuite/all_electron/05-charged.01-C+.inp,
	  testsuite/all_electron/05-charged.02-C-.inp,
	  testsuite/all_electron/05-charged.test,
	  testsuite/all_electron/Makefile.am, testsuite/basic,
	  testsuite/basic/01-mesh.01-linear.inp,
	  testsuite/basic/01-mesh.02-log1.inp,
	  testsuite/basic/01-mesh.03-log2.inp,
	  testsuite/basic/01-mesh.test,
	  testsuite/basic/02-derivatives.01-splines.inp,
	  testsuite/basic/02-derivatives.02-finite_diff.inp,
	  testsuite/basic/02-derivatives.test,
	  testsuite/basic/03-integration.01-splines.inp,
	  testsuite/basic/03-integration.test,
	  testsuite/basic/04-ODE_solver.01-rkpd8.inp,
	  testsuite/basic/04-ODE_solver.02-rk4.inp,
	  testsuite/basic/04-ODE_solver.test,
	  testsuite/basic/05-hartree.01-splines.inp,
	  testsuite/basic/05-hartree.test,
	  testsuite/basic/06-mixing.01-linear.inp,
	  testsuite/basic/06-mixing.02-broyden.inp,
	  testsuite/basic/06-mixing.03-broyden2.inp,
	  testsuite/basic/06-mixing.test,
	  testsuite/basic/07-dens_moments.01-non_rel.inp,
	  testsuite/basic/07-dens_moments.02-rel.inp,
	  testsuite/basic/07-dens_moments.test,
	  testsuite/basic/Makefile.am, testsuite/pseudopotentials,
	  testsuite/pseudopotentials/01-non_rel.01-ae.inp,
	  testsuite/pseudopotentials/01-non_rel.02-ham.inp,
	  testsuite/pseudopotentials/01-non_rel.03-tm.inp,
	  testsuite/pseudopotentials/01-non_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/01-non_rel.test,
	  testsuite/pseudopotentials/02-scalar_rel.01-ae.inp,
	  testsuite/pseudopotentials/02-scalar_rel.02-hamann.inp,
	  testsuite/pseudopotentials/02-scalar_rel.03-tm.inp,
	  testsuite/pseudopotentials/02-scalar_rel.04-mrpp.inp,
	  testsuite/pseudopotentials/02-scalar_rel.test,
	  testsuite/pseudopotentials/03-rel.01-ae.inp,
	  testsuite/pseudopotentials/03-rel.02-hamann.inp,
	  testsuite/pseudopotentials/03-rel.03-tm.inp,
	  testsuite/pseudopotentials/03-rel.04-rtm.inp,
	  testsuite/pseudopotentials/03-rel.05-mrpp.inp,
	  testsuite/pseudopotentials/03-rel.test,
	  testsuite/pseudopotentials/Makefile.am: * Major rewrite of the
	  testsuite. Organized and added many tests.

2011-08-18 17:53  micael

	* [r613] src/hartree.F90, src/numerical_tests.F90: * Minor bug fix
	  * Should only correct the hartree potential asymptotic limit is
	  charge is non-null.

2011-08-18 13:43  micael

	* [r612] src/numerical_tests.F90, src/parser_symbols.F90: * It is
	  now possible to choose the type of numerical tests and the
	  functions to be tested from the input file.

2011-08-18 11:19  micael

	* [r611] src/ape.F90: * Change the filename for the parser log.

2011-08-18 10:11  micael

	* [r610] src/atom.F90: * Improved the output of the information
	  about the details of the calculation

2011-08-18 09:48  micael

	* [r609] src/atom.F90, src/parser_symbols.F90: * Added the
	  possibility to treat electrons as independent particles.

2011-08-17 15:06  micael

	* [r608] src/atom.F90, src/numerical_tests.F90,
	  src/parser_symbols.F90, src/ps_generation.F90, src/run_ape.F90,
	  src/states.F90, src/wave_equations_integrator.F90, src/xc.F90: *
	  Renamed some constants to have a more consistent naming scheme.

2011-06-09 13:51  micael

	* [r603] src/parser_symbols.F90, src/xc.F90: * Added symbols for
	  new libxc functionals.
	  * Small bug fix in output of NLCC.

2011-05-09 20:50  micael

	* [r602] testsuite/01-Li.test, testsuite/02-Cr.test,
	  testsuite/03-Au.test: * Updated testsuite.

2011-05-02 14:36  micael

	* [r601] src/atom.F90, src/functionals.F90, src/hartree.F90,
	  src/numerical_tests.F90, src/ps_generation.F90, src/tm.F90,
	  src/xc.F90: * Force the Hartree potential to have the correct
	  asymptotic limit.

2011-04-16 18:38  micael

	* [r600] src/ps_io.F90: * Bug fixed: the definition of the core
	  charge radius in the Abinit file format is in fact the radius at
	  which the core density vanishes.

2011-04-16 12:08  micael

	* [r599] src/atom.F90, src/mesh.F90, src/numerical_tests.F90,
	  src/parser_symbols.F90, src/ps_io.F90: * Split the initialization
	  of the mesh so that it is possible to initialize it without using
	  the input file.
	  * Fixed bug in FHI output related to the mesh initialization.
	  * Improved debug.
	  * Changed the name of some parameters.

2011-04-06 13:30  micael

	* [r598] src/parser_symbols.F90: * Added more functionals to the
	  parser symbols.

2011-04-06 13:30  micael

	* [r597] src/functionals.F90, src/xc.F90: * Some reorganization of
	  the KED functionals.
	  * Fixed calculation of KED funcitonals for spin-polarized cases.

2011-04-06 13:19  micael

	* [r596] src/output.F90, src/ps_io.F90, src/states.F90: * Removed
	  unused variables.

2011-04-06 13:09  micael

	* [r595] src/atom.F90, src/states.F90,
	  src/wave_equations_derivs.F90: * There was still a missing term
	  in the wave-equation related to the MGGA.
	  * There is now a routine to calculate the kinetic energy of a
	  given state. This is used to computed the total kinetic energy.
	  * Added MGGA extra term in the calculation of the kinetic energy.

2011-04-06 08:19  micael

	* [r594] src/wave_equations_derivs.F90,
	  src/wave_equations_integrator.F90: * The extra MGGA term in the
	  Hamiltonian was not correct.
	  * Changed the way how this term is applied.

2011-03-28 16:14  micael

	* [r593] src/xc.F90: * A 2 pi factor was missing.

2011-03-28 15:41  micael

	* [r592] src/atom.F90, src/parser_symbols.F90, src/xc.F90: * A
	  parser symbol was wrong.
	  * Changed some names in xc.

2011-03-28 13:52  micael

	* [r591] src/states.F90: * Calculation of densities is now correct
	  for spin-polarized systems.

2011-03-28 11:05  micael

	* [r590] src/xc.F90: * The existence of negative values of the
	  approximated KED is now printed to the output.

2011-03-28 10:41  micael

	* [r589] src/atom.F90, src/xc.F90: * Some extra information about
	  the KED is given during the xc evaluation mode.

2011-03-28 08:42  micael

	* [r588] src/states.F90: * Derivatives of the density are now
	  computed using the derivatives of the wavefuntions obtained while
	  solving the wave-equation.

2011-03-25 17:42  micael

	* [r587] src/functionals.F90, src/parser_symbols.F90, src/xc.F90: *
	  Some cleaning of the kinetic energy functionals implementation.
	  * Update the available functionals in parser_symbols.

2011-03-25 17:28  micael

	* [r586] testsuite/01-Li.test, testsuite/02-Cr.test,
	  testsuite/03-Au.test, testsuite/ape-run_regression_test.pl: *
	  Updated testsuite results.
	  * Some aesthetic improvements to the testsuite.

2011-03-25 17:27  micael

	* [r585] src/eigensolver.F90, src/hamann.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/states.F90, src/tm.F90,
	  src/tm_equations.F90, src/wave_equations.F90,
	  src/wave_equations_integrator.F90: * More work to transform the
	  wavefunctions into spinors.
	  * Derivatives of Dirac's wavefunctions are now computed using the
	  wave-equation, instead of using numerical methods.

2011-03-24 17:43  micael

	* [r584] src/eigensolver.F90, src/hamann.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/states.F90, src/tm.F90,
	  src/tm_equations.F90, src/wave_equations.F90: * Continued to
	  gather the wavefunctions into a single array.

2011-03-23 19:06  micael

	* [r583] src/Makefile.am, src/hamann.F90, src/mrpp.F90,
	  src/mtm.F90, src/mtm_equations.F90, src/states.F90, src/tm.F90: *
	  Removed modified TM scheme that was not working.
	  * Started to gather the wavefunctions into a single array. This
	  will be necessary to implement RSDFT.

2011-03-23 17:50  micael

	* [r582] src/atom.F90, src/multiroot_f.F90: * Added missing
	  pop_sub's.

2011-03-23 17:49  micael

	* [r581] src/functionals.F90: * Removed some unused routines.

2011-03-17 17:27  micael

	* [r580] src/atom.F90, src/eigensolver.F90, src/functionals.F90,
	  src/hamann.F90, src/io.F90, src/kb_projectors.F90,
	  src/loc_potentials.F90, src/mrpp.F90, src/mtm.F90,
	  src/numerical_tests.F90, src/output.F90, src/ps_generation.F90,
	  src/ps_io.F90, src/run_ape.F90, src/sl_potentials.F90,
	  src/states.F90, src/tm.F90, src/wave_equations_derivs.F90,
	  src/wave_equations_integrator.F90, src/xc.F90: * Fixed couple of
	  bugs in the tau approximations.
	  * Simplified the output module.
	  * There is now a wrapper to open files.

2011-03-17 15:24  micael

	* [r579] src/atom.F90, src/functionals.F90, src/xc.F90: *
	  Simplified the xc evaluation mode.
	  * It is now possible to use the kinetic energy functionals from
	  libxc.

2011-03-16 16:23  micael

	* [r578] src/atom.F90, src/output.F90, src/parser_symbols.F90,
	  src/run_ape.F90: * Added run mode to evaluate the
	  exchange-correlation potential and energy using the wavefunctions
	  of a previous run.

2011-03-09 18:40  micael

	* [r577] doc/ape.texi, src/finite_diff.F90, src/mesh.F90,
	  src/numerical_tests.F90: * Added new variables to the manual.
	  * A bit of cleaning.
	  * More information about the mesh is now printed to the screen
	  and files.

2011-03-08 21:28  micael

	* [r576] testsuite/01-Li.01-ae_pp.inp, testsuite/01-Li.02-tm.inp,
	  testsuite/01-Li.03-mrpp.inp, testsuite/01-Li.test,
	  testsuite/02-Cr.test, testsuite/03-Au.test: * Forgot to commit
	  the changes to the testsuite related to revision #573

2011-03-08 21:26  micael

	* [r575] src/finite_diff.F90, src/numerical_tests.F90: * Added
	  routine headers.
	  * Added some checks.

2011-03-07 19:00  micael

	* [r574] src/Makefile.am, src/finite_diff.F90,
	  src/loc_potentials.F90, src/mesh.F90, src/messages.F90,
	  src/mrpp.F90, src/numerical_tests.F90, src/parser_symbols.F90,
	  src/sl_potentials.F90, src/states.F90, src/tm.F90, src/xc.F90: *
	  Added finite diffences as a method to compute derivatives.
	  * Now all the derivatives are computed using the mesh module,
	  including the ones of the potential. As such, the derivatives of
	  the potential are now first computed and then interpolated
	  (before the potential was interpolated and the derivatives
	  computed using this interpolation). This implied small numerical
	  changes in the results of the tests.
	  * Changed the name of function mesh_eval to mesh_extrapolate.
	  * Functions mesh_eval_deriv* are gone: we now use
	  mesh_derivative* followed by mesh_extrapolation. This is not very
	  efficient, but these functions are not called very often and so
	  it is not critical.
	  * Added a function to calculate third derivatives.

2011-02-28 17:25  micael

	* [r573] testsuite/Makefile.am: * File missing in testsuite
	  Makefile.

2011-02-28 17:24  micael

	* [r572] src/numerical_tests.F90: * More numerical tests.

2011-02-24 22:21  micael

	* [r571] src/mesh.F90, src/numerical_tests.F90,
	  src/parser_symbols.F90, src/ps_io.F90: * More work on the
	  numerical testing mode.

2011-02-18 10:50  micael

	* [r570] src/Makefile.am, src/numerical_tests.F90, src/output.F90,
	  src/parser_symbols.F90, src/run_ape.F90: Added a new runmode to
	  perform numerical tests. For now it only tests the derivatives of
	  a couple of functions.

2011-02-17 17:02  micael

	* [r569] src/mesh.F90: Bug fixed: the interp_range component of the
	  mesh was not save/read nor copied properly.

2011-02-15 20:28  micael

	* [r568] src/hamann.F90, src/hartree.F90, src/mesh.F90,
	  src/mrpp.F90, src/ps_io.F90, src/states.F90, src/tm.F90,
	  src/xc.F90: *) Renamed a couple of routines.
	  *) Added routines in module mesh to return the value of a
	  function and its first and second derivatives at an arbitrary
	  point.

2011-02-14 21:10  micael

	* [r567] src/hartree.F90: Some cleaning in the Hartree module.

2011-02-14 20:58  micael

	* [r566] src/atom.F90, src/hartree.F90, src/mesh.F90: *) Added a
	  routine that returns the integral of a function between 0 and r,
	  being r a vector.
	  *) The mesh_integrate_* routines now accept the volume element of
	  the integration as an optional argument, being r**2 the default.

2011-02-14 18:12  micael

	* [r565] src/atom.F90, src/ps_generation.F90, src/ps_io.F90,
	  src/states.F90, src/xc.F90: *) Changed the ordering of the states
	  so that the last column runs over the spin.
	  *) A private statement was missing in the declaration of the xc_t
	  type.

2011-02-11 18:19  micael

	* [r564] src/ps_io.F90: It is now possible to output the
	  pseudopotentials in more than one format simultaneously.

2011-02-11 14:55  micael

	* [r563] src/mrpp.F90, testsuite/01-Li.02-tm.inp,
	  testsuite/01-Li.03-mrpp.inp, testsuite/01-Li.test,
	  testsuite/02-Cr.02-hamann.inp, testsuite/02-Cr.02-mrpp.inp,
	  testsuite/02-Cr.03-tm.inp, testsuite/02-Cr.04-mrpp.inp,
	  testsuite/02-Cr.test, testsuite/03-Au.02-hamann.inp,
	  testsuite/03-Au.02-tm.inp, testsuite/03-Au.03-rtm.inp,
	  testsuite/03-Au.03-tm.inp, testsuite/03-Au.04-rtm.inp,
	  testsuite/03-Au.05-mrpp.inp, testsuite/03-Au.test,
	  testsuite/Makefile.am: *) Added several tests, such that all
	  combinations of PPScheme and WaveEquation are tested.
	  *) Corrected small error in output format.

2011-02-09 21:34  micael

	* [r562] testsuite/02-Cr.02-mrpp.inp, testsuite/02-Cr.test: Enabled
	  the MRPP test.

2011-02-09 15:58  micael

	* [r561] Makefile.am, debian, libxc: Removed debian files from
	  revision control.

2011-01-24 16:47  micael

	* [r560] COPYING: Changed the version of the GPL mentioned in the
	  COPYING file to version 2 to make it consistent with the source
	  files.

2010-11-24 20:30  micael

	* [r559] src/atom.F90: The total magnetic moment is now printed to
	  the info file.

2010-11-24 20:01  micael

	* [r558] doc/ape.texi, src/atom.F90, src/parser_symbols.F90,
	  src/quantum_numbers.F90, src/states.F90: Implemented a new way of
	  setting the occupations of the states.

2010-11-23 16:16  micael

	* [r557] doc/ape.texi, src/states.F90: *) Fixed a couple of bugs in
	  the filling of the levels.
	  *) Added an entry for the variable "FixedOcc" in the manual.

2010-11-23 15:29  micael

	* [r556] src/atom.F90, src/quantum_numbers.F90, src/states.F90,
	  src/utilities_f.F90: It is now possible not to impose fixed
	  occupancies.

2010-11-12 13:10  micael

	* [r555] src/Makefile.am, src/hamann.F90, src/mesh.F90,
	  src/mrpp.F90, src/ps_io.F90, src/splines.F90, src/tm.F90: Moved
	  the routines that compute the derivatives of a function on all
	  the mesh points to the mesh module.

2010-11-12 11:56  micael

	* [r554] src/Makefile.am, src/eigensolver.F90, src/functionals.F90,
	  src/mesh.F90, src/mtm.F90, src/mtm_equations.F90, src/states.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  src/xc.F90: Removed unused variables.

2010-11-12 11:42  micael

	* [r553] src/atom.F90, src/functionals.F90, src/hamann.F90,
	  src/hartree.F90, src/mesh.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/states.F90, src/tm.F90,
	  src/tm_equations.F90, src/wave_equations.F90, src/xc.F90: The
	  r**2 factor of the volume element in spherical coordinates is now
	  taken into account in the mesh_integrate routine.

2010-11-11 17:43  micael

	* [r552] src/hamann.F90, src/mesh.F90, src/mrpp.F90, src/mtm.F90,
	  src/ps_generation.F90, src/tm.F90: Added a routine to truncate a
	  mesh.

2010-11-11 16:13  micael

	* [r551] src/xc.F90: *) Now the derivatives of the core density are
	  stored in the xc structure.
	  *) When using NLCC the core density and its derivatives are
	  written to a file.

2010-11-11 16:11  micael

	* [r550] src/states.F90: Fixed a couple of minor typos.

2010-11-11 16:11  micael

	* [r549] src/atom.F90: The energies and eivenvalues are now written
	  to the info file whenever an SCF calculation is done, not only
	  for the all-electron runs.

2010-11-10 13:57  micael

	* [r548] src/functionals.F90, src/mesh.F90, src/states.F90,
	  src/xc.F90: Calculation of the gradient, divergence and laplacian
	  is now done using the mesh module.

2010-11-10 11:49  micael

	* [r547] src/Makefile.am, src/atom.F90, src/functionals.F90,
	  src/hamann.F90, src/hartree.F90, src/mesh.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/ps_io.F90, src/states.F90,
	  src/tm.F90, src/tm_equations.F90, src/wave_equations.F90,
	  src/xc.F90: Added a routine to calculate the integral of a
	  function on a mesh in the mesh module. Now all the integrals are
	  calculated using the new function.

2010-11-10 11:00  micael

	* [r546] doc/ape.texi, src/atom.F90: *) Replaced the sum of the
	  eigenvalues by the total energy as a convergence criteria of the
	  SCF cycle.
	  *) Now the total energy is printed at each SCF iteration.

2010-11-10 10:01  micael

	* [r545] src/Makefile.am, src/atom.F90, src/eigensolver.F90,
	  src/hamann.F90, src/hartree.F90, src/mesh.F90, src/mix.F90,
	  src/mrpp.F90, src/mtm.F90, src/mtm_equations.F90,
	  src/parser_symbols.F90, src/potentials.F90,
	  src/ps_generation.F90, src/tm.F90, src/tm_equations.F90,
	  src/wave_equations_integrator.F90, src/xc.F90: Cleaned the use of
	  use.

2010-11-09 22:23  micael

	* [r544] src/atom.F90, src/eigensolver.F90, src/functionals.F90,
	  src/hamann.F90, src/hartree.F90, src/kb_projectors.F90,
	  src/loc_potentials.F90, src/mesh.F90, src/mix.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/mtm.F90, src/mtm_equations.F90,
	  src/multiroot_f.F90, src/potentials.F90, src/ps_generation.F90,
	  src/ps_io.F90, src/quantum_numbers.F90, src/run_ape.F90,
	  src/sl_potentials.F90, src/splines.F90, src/states.F90,
	  src/tm.F90, src/tm_equations.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  src/xc.F90: Replace _type by _t in the name of all the derived
	  data types.

2010-11-09 21:28  micael

	* [r543] src/ape.F90, src/atom.F90, src/eigensolver.F90,
	  src/functionals.F90, src/global.F90, src/gsl_interface_f.F90,
	  src/hamann.F90, src/hartree.F90, src/io.F90,
	  src/kb_projectors.F90, src/liboct_parser.F90, src/linalg.F90,
	  src/loc_potentials.F90, src/mesh.F90, src/messages.F90,
	  src/mix.F90, src/mrpp.F90, src/mrpp_equations.F90, src/mtm.F90,
	  src/mtm_equations.F90, src/multiroot_f.F90, src/output.F90,
	  src/parser_symbols.F90, src/potentials.F90,
	  src/ps_generation.F90, src/ps_io.F90, src/quantum_numbers.F90,
	  src/run_ape.F90, src/sl_potentials.F90, src/splines.F90,
	  src/states.F90, src/tm.F90, src/tm_equations.F90, src/units.F90,
	  src/utilities_f.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  src/xc.F90: *) Added "_m" at the end of all the module names.

2010-11-09 18:10  micael

	* [r542] src/mtm.F90, src/mtm_equations.F90: Cleaned the modified
	  TM scheme.

2010-11-09 18:08  micael

	* [r541] src/Makefile.am: Fixed dependencies using makedepf90.

2010-11-09 17:53  micael

	* [r540] build/Makefile.am, build/ape.spec.in,
	  build/svn_release_number.sh, doc/Makefile.am, doc/ape.texi,
	  liboct_parser/Makefile.am, liboct_parser/grammar.c,
	  liboct_parser/grammar.y, liboct_parser/gsl_userdef.c,
	  liboct_parser/gsl_userdef.h, liboct_parser/liboct_parser.h,
	  liboct_parser/parse.c, liboct_parser/parse_exp.c,
	  liboct_parser/parser_f.c, liboct_parser/string_f.c,
	  liboct_parser/string_f.h, liboct_parser/symbols.c,
	  liboct_parser/symbols.h, m4/acx.m4, m4/compilation_info.m4,
	  m4/f90_module_flag.m4, m4/libxc.m4, src/Makefile.am, src/ape.F90,
	  src/atom.F90, src/eigensolver.F90, src/functionals.F90,
	  src/global.F90, src/global.h, src/gsl_interface_c.c,
	  src/gsl_interface_f.F90, src/hamann.F90, src/hartree.F90,
	  src/io.F90, src/kb_projectors.F90, src/liboct_parser.F90,
	  src/linalg.F90, src/loc_potentials.F90, src/mesh.F90,
	  src/messages.F90, src/mix.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/multiroot_c.c, src/multiroot_f.F90,
	  src/odeint.c, src/output.F90, src/potentials.F90,
	  src/ps_generation.F90, src/ps_io.F90, src/quantum_numbers.F90,
	  src/run_ape.F90, src/sl_potentials.F90, src/splines.F90,
	  src/states.F90, src/tm.F90, src/tm_equations.F90, src/units.F90,
	  src/utilities_c.c, src/utilities_f.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  src/xc.F90, testsuite/01-Li.01-ae_pp.inp, testsuite/01-Li.test,
	  testsuite/02-Cr.01-ae.inp, testsuite/02-Cr.02-mrpp.inp,
	  testsuite/02-Cr.test, testsuite/03-Au.01-ae.inp,
	  testsuite/03-Au.02-tm.inp, testsuite/03-Au.03-rtm.inp,
	  testsuite/03-Au.test, testsuite/Makefile.am,
	  testsuite/ape-run_regression_test.pl,
	  testsuite/ape-run_testsuite.in: Setting more svn:keywords
	  properties.

2010-11-09 17:29  micael

	* [r539] Makefile.am, configure.ac: Started to set the svn:keywords
	  property to some files.

2010-11-09 14:46  micael

	* [r538] src/Makefile.am, src/atom.F90, src/scf.F90: *) Moved the
	  SCF stuff to the atom module.

2010-11-03 11:38  micael

	* [r536] Makefile.am, debian, debian/ape-doc.install,
	  debian/ape.install, debian/changelog, debian/control,
	  debian/copyright, debian/rules: *) Added files to make debian
	  packages.

2010-11-03 09:35  micael

	* [r535] COPYING, INSTALL, build: *) INSTALL and COPYING files are
	  now under revision control.

2010-11-02 11:21  micael

	* [r534] configure.ac, doc/ape.texi: *) Changing version number of
	  trunk.

2010-11-02 11:15  micael

	* [r533] ChangeLog: Updated ChangeLog.

2010-11-02 10:26  micael

	* [r529] Makefile.am: *) Added "build" directory to the subdirs
	  list.

2010-11-02 10:07  micael

	* [r527] src/xc.F90: *) A message is printed if the relativistic
	  version of xLDA is used.

2010-11-02 10:07  micael

	* [r526] src/wave_equations_derivs.F90: *) Missing changes from
	  commit #524.

2010-11-02 10:05  micael

	* [r525] doc/ape.texi, sample/Au/Au.ae, sample/Cd/Cd,
	  sample/Cu/Cu.ae, sample/Cu/Cu.tm, sample/Na/Na, sample/Si/Si,
	  sample/Ti/Ti.ae, sample/Ti/Ti.mrpp, sample/Ti/Ti.tm: *) Updated
	  documentation and sample files.

2010-11-02 10:03  micael

	* [r524] 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 13:45  fnog

	* [r523] m4/compilation_info.m4: One file missing from the server
	  restore...

2010-10-30 11:43  fnog

	* [r522] build/Makefile.am, build/svn_release_number.sh: This files
	  were not put back after the server corruption.

2010-10-30 11:39  fnog

	* [r521] libstring_f/AUTHORS, libstring_f/configure.ac,
	  src/utilities_c.c: Corrected some irrelevant typos.

2010-10-30 10:46  fnog

	* [r520] src/xc.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r519] src/wave_equations_derivs.F90: Syncing corrupted svn
	  server..

2010-10-30 10:46  fnog

	* [r518] src/states.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r517] src/scf.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r516] src/ps_generation.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r515] src/potentials.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r514] src/parser_symbols.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r513] src/mtm_equations.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r512] src/mtm.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r511] src/functionals.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r510] src/eigensolver.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r509] src/atom.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r508] src/ape.F90: Syncing corrupted svn server..

2010-10-30 10:46  fnog

	* [r507] configure.ac: Syncing corrupted svn server..

2010-07-29 14:35  micael

	* [r506] src/functionals.F90, src/hamann.F90, src/mrpp.F90,
	  src/tm.F90: *) Replaced some spline_eval_integ calls by
	  spline_integ.

2010-07-28 17:03  micael

	* [r505] src/functionals.F90, src/xc.F90: *) Becke-Johnson
	  potential is now shifted so that it goes to zero at infinity.

2010-07-28 17:02  micael

	* [r504] 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 14:52  micael

	* [r503] src/states.F90: *) Implemented the calculation of the
	  kinetic energy density for the Dirac equation.

2010-06-27 15:13  micael

	* [r502] configure.ac, m4/libxc.m4: *) Pkgconfig is now used to
	  determine the libxc path.

2010-06-23 12:55  micael

	* [r501] src/Makefile.am, src/functionals.F90: *) Fixed linking
	  with libxc.

2010-05-16 14:04  micael

	* [r500] Makefile.am, configure.ac, doc/ape.texi, libxc/AUTHORS,
	  libxc/COPYING, libxc/ChangeLog, libxc/DONE, libxc/INSTALL,
	  libxc/Makefile.am, libxc/NEWS, libxc/PACKAGING, libxc/README,
	  libxc/TODO, libxc/configure.ac, libxc/m4/acx.m4,
	  libxc/m4/fc_integer.m4, libxc/m4/fcflags.m4,
	  libxc/src/Makefile.am, libxc/src/functionals.c,
	  libxc/src/get_funcs.pl, libxc/src/gga.c, libxc/src/gga_c_am05.c,
	  libxc/src/gga_c_lm.c, libxc/src/gga_c_lyp.c,
	  libxc/src/gga_c_p86.c, libxc/src/gga_c_pbe.c,
	  libxc/src/gga_c_pw91.c, libxc/src/gga_perdew.c,
	  libxc/src/gga_x_2d_b86.c, libxc/src/gga_x_2d_b86_mgc.c,
	  libxc/src/gga_x_2d_b88.c, libxc/src/gga_x_2d_pbe.c,
	  libxc/src/gga_x_am05.c, libxc/src/gga_x_b86.c,
	  libxc/src/gga_x_b86_mgc.c, libxc/src/gga_x_b88.c,
	  libxc/src/gga_x_bayesian.c, libxc/src/gga_x_dk87.c,
	  libxc/src/gga_x_ft97.c, libxc/src/gga_x_g96.c,
	  libxc/src/gga_x_lg93.c, libxc/src/gga_x_mpbe.c,
	  libxc/src/gga_x_optx.c, libxc/src/gga_x_pbe.c,
	  libxc/src/gga_x_pbea.c, libxc/src/gga_x_pw86.c,
	  libxc/src/gga_x_pw91.c, libxc/src/gga_x_rpbe.c,
	  libxc/src/gga_x_wc.c, libxc/src/gga_xc_1w.c,
	  libxc/src/gga_xc_b97.c, libxc/src/gga_xc_edf1.c,
	  libxc/src/gga_xc_lb.c, libxc/src/hyb_gga_xc_b1wc.c,
	  libxc/src/hyb_gga_xc_b3lyp.c, libxc/src/hyb_gga_xc_b97.c,
	  libxc/src/hyb_gga_xc_o3lyp.c, libxc/src/hyb_gga_xc_pbeh.c,
	  libxc/src/integrate.c, libxc/src/lca.c, libxc/src/lca_lch.c,
	  libxc/src/lca_omc.c, libxc/src/lda.c, libxc/src/lda_c_1d_csc.c,
	  libxc/src/lda_c_2d_amgb.c, libxc/src/lda_c_2d_prm.c,
	  libxc/src/lda_c_hl.c, libxc/src/lda_c_pw.c, libxc/src/lda_c_pz.c,
	  libxc/src/lda_c_rpa.c, libxc/src/lda_c_vwn.c,
	  libxc/src/lda_c_wigner.c, libxc/src/lda_x.c,
	  libxc/src/lda_x_1d.c, libxc/src/lda_x_2d.c,
	  libxc/src/lda_xc_teter93.c, libxc/src/libxc_master.F90,
	  libxc/src/mgga.c, libxc/src/mgga_c_tpss.c,
	  libxc/src/mgga_x_br89.c, libxc/src/mgga_x_lta.c,
	  libxc/src/mgga_x_m06l.c, libxc/src/mgga_x_tau_hcth.c,
	  libxc/src/mgga_x_tpss.c, libxc/src/mgga_xc_vsxc.c,
	  libxc/src/mix_func.c, libxc/src/special_functions.c,
	  libxc/src/string_f.h, libxc/src/test.c, libxc/src/util.c,
	  libxc/src/util.h, libxc/src/work_gga_becke.c,
	  libxc/src/work_gga_x.c, libxc/src/work_gga_x_2d.c,
	  libxc/src/work_lda.c, libxc/src/work_mgga_c.c,
	  libxc/src/work_mgga_x.c, libxc/src/xc.h, libxc/src/xc_config.h,
	  libxc/src/xc_f.c, libxc/src/xc_s.h, libxc/testsuite/Makefile.am,
	  libxc/testsuite/gga_c_lyp.data, libxc/testsuite/gga_c_p86.data,
	  libxc/testsuite/gga_c_pbe.data, libxc/testsuite/gga_c_pw91.data,
	  libxc/testsuite/gga_x_b88.data,
	  libxc/testsuite/gga_x_ft97_b.data,
	  libxc/testsuite/gga_x_pbe.data, libxc/testsuite/gga_x_pw91.data,
	  libxc/testsuite/gga_xc_b97.data,
	  libxc/testsuite/gga_xc_b97_1.data,
	  libxc/testsuite/gga_xc_b97_2.data,
	  libxc/testsuite/gga_xc_edf1.data,
	  libxc/testsuite/gga_xc_hcth_120.data,
	  libxc/testsuite/gga_xc_hcth_147.data,
	  libxc/testsuite/gga_xc_hcth_407.data,
	  libxc/testsuite/gga_xc_hcth_93.data,
	  libxc/testsuite/hyb_gga_xc_b3lyp.data,
	  libxc/testsuite/lda_c_pw.data, libxc/testsuite/lda_c_pz.data,
	  libxc/testsuite/lda_c_vwn.data,
	  libxc/testsuite/lda_c_vwn_rpa.data, libxc/testsuite/lda_x.data,
	  libxc/testsuite/xc-consistency.c, libxc/testsuite/xc-get_data.c,
	  libxc/testsuite/xc-reference.pl,
	  libxc/testsuite/xc-run_testsuite, m4/ax_f90_module_flag.m4,
	  m4/f90_module_flag.m4, m4/libxc.m4: *) Removed libxc from APE.

2010-05-16 14:03  micael

	* [r499] src/Makefile.am, src/atom.F90, src/functionals.F90,
	  src/hartree.F90, src/ps_generation.F90, src/scf.F90, src/xc.F90:
	  *) Cleaned the ADSIC routine and moved it to the functionals
	  module.

2010-05-12 11:52  micael

	* [r498] src/functionals.F90: This line should not have been
	  commited.

2010-05-12 11:45  micael

	* [r497] doc/ape.texi, src/atom.F90, src/functionals.F90,
	  src/parser_symbols.F90, src/ps_generation.F90, src/scf.F90,
	  src/xc.F90: *) Fixed a couple of bugs.
	  *) Implemented the Tran and Blaha functional.

2010-03-02 16:45  micael

	* [r495] doc/ape.texi, src/ps_generation.F90, src/xc.F90:
	  Simplified the input for the non-linear core-corrections.

2010-03-02 16:35  micael

	* [r494] doc/ape.texi: *) Documented Vanderbilt local component.

2010-03-02 16:31  micael

	* [r493] src/atom.F90: This fixes the problem with the Vanderbilt
	  local component.

2010-03-01 19:23  micael

	* [r492] src/ps_generation.F90, src/states.F90: *) Improved the
	  output during the pseudopotential generation.
	  *) The position of the wavefunction nodes was not always correct.

2010-03-01 19:21  micael

	* [r491] libstring_f/Makefile.am: This change was missing from the
	  previous commit.

2010-03-01 19:20  micael

	* [r490] Makefile.am, build/ape.spec.in, liboct_parser/Makefile.am,
	  libxc/INSTALL, libxc/src/Makefile.am: With these changes 'make
	  rpm' now works correctly.

2010-03-01 15:38  micael

	* [r489] sample/Cu/Cu.mrpp: *) Sample file for Cu was wrong.

2010-02-17 12:45  fnog

	* [r488] src/parser_symbols.F90, src/xc.F90: Average Density Self
	  Interaction Correction is now implemented. Use with
	  'XCCorrections=adsic'.

2009-12-02 17:15  micael

	* [r487] libxc/src/gga.c: This file was commited by mistake.

2009-12-02 17:14  micael

	* [r486] libxc/src/work_mgga_x.c: Fixed the kinetic energy density
	  threshold for the MGGA.

2009-12-02 14:18  micael

	* [r485] libxc/src/gga_x_2d_b86.c, libxc/src/gga_x_2d_b88.c,
	  libxc/src/gga_x_2d_pbe.c: I forgot to add this files in the
	  previous commit.

2009-12-02 14:09  micael

	* [r484] libxc/src/Makefile.am, libxc/src/gga.c,
	  libxc/src/gga_c_lm.c, libxc/src/gga_c_pbe.c,
	  libxc/src/gga_c_pw91.c, libxc/src/gga_perdew.c,
	  libxc/src/gga_x_2d_b86_mgc.c, libxc/src/gga_x_b86.c,
	  libxc/src/gga_x_b88.c, libxc/src/gga_x_pbe.c,
	  libxc/src/gga_xc_edf1.c, libxc/src/gga_xc_lb.c, libxc/src/lda.c,
	  libxc/src/util.c, libxc/src/util.h, libxc/src/work_gga_x.c,
	  libxc/src/xc.h, src/functionals.F90, src/parser_symbols.F90,
	  src/scf.F90: *) Updated libxc
	  *) More improvements to the debug mode
	  *) Fixed the GGA potential when the density is smaller than the
	  threshold.

2009-12-02 09:53  micael

	* [r483] src/ape.F90, src/eigensolver.F90, src/hamann.F90,
	  src/scf.F90, src/wave_equations_integrator.F90: Some improvements
	  to the debug mode.

2009-12-02 09:31  micael

	* [r482] 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 09:02  micael

	* [r481] src/atom.F90, src/functionals.F90, src/states.F90,
	  src/xc.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 19:15  micael

	* [r480] src/states.F90: Corrected the calculation of the laplacian
	  and gradient of the density.

2009-12-01 19:03  micael

	* [r479] src/ps_generation.F90: Now the KB localization radii are
	  printed to the screen and info file.

2009-11-17 10:18  micael

	* [r478] src/potentials.F90: Fixed potential_debug routine.

2009-11-17 10:05  micael

	* [r477] src/Makefile.am: Some changes so that the code can compile
	  in systems where the filenames are case insensitive.

2009-11-16 21:00  micael

	* [r476] libxc/src/gga_xc_xlyp.c, libxc/src/hyb_gga.c,
	  libxc/src/lda_x.c, libxc/src/xc_f.c, 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 20:36  micael

	* [r475] 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 20:36  micael

	* [r474] libxc/src/gga.c, libxc/src/gga_xc_lb.c, libxc/src/lda_x.c,
	  libxc/src/libxc_master.F90, libxc/src/util.h, libxc/src/xc.h,
	  libxc/src/xc_f.c, src/functionals.F90, testsuite/03-Au.test: The
	  relativitic corrections to the LDA exchange functional are now
	  working again.

2009-11-06 20:26  micael

	* [r473] libxc/src/Makefile.am, libxc/src/functionals.c,
	  libxc/src/gga.c, libxc/src/gga_c_lyp.c,
	  libxc/src/gga_x_2d_b86_mgc.c, libxc/src/gga_x_b88.c,
	  libxc/src/gga_xc_1w.c, libxc/src/gga_xc_edf1.c,
	  libxc/src/gga_xc_lb.c, libxc/src/hyb_gga_xc_b1wc.c,
	  libxc/src/hyb_gga_xc_b3lyp.c, libxc/src/hyb_gga_xc_b97.c,
	  libxc/src/hyb_gga_xc_o3lyp.c, libxc/src/hyb_gga_xc_pbeh.c,
	  libxc/src/lda_c_2d_prm.c, libxc/src/libxc_master.F90,
	  libxc/src/mgga_x_br89.c, libxc/src/mix_func.c, libxc/src/util.h,
	  libxc/src/work_gga_x_2d.c, libxc/src/xc.h, libxc/src/xc_f.c,
	  libxc/testsuite/xc-consistency.c, libxc/testsuite/xc-get_data.c:
	  Syncing libxc.

2009-11-04 20:41  micael

	* [r471] src/ps_io.F90: Fixed UPF format, which was not properly
	  implemented.

2009-11-04 09:45  micael

	* [r470] 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.

2009-11-04 09:43  micael

	* [r469] src/atom.F90, src/states.F90: Added some density moments
	  to the output of the all-electron calculations.

2009-10-26 16:50  micael

	* [r468] src/states.F90: *) Bug fix: the calculation of the
	  laplacian was not done in the correct way.

2009-10-26 16:31  micael

	* [r467] 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 16:23  micael

	* [r466] libxc/src/mgga_x_br89.c, src/functionals.F90,
	  src/states.F90, src/xc.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 08:32  micael

	* [r465] libxc/src/gga_xc_lb.c, libxc/src/mgga.c,
	  libxc/src/mgga_x_br89.c, libxc/src/xc.h, libxc/src/xc_f.c,
	  src/functionals.F90: *) Corrected some bugs in libxc.

2009-10-08 15:13  micael

	* [r464] libxc/configure.ac, libxc/src/functionals.c,
	  libxc/src/gga.c, libxc/src/gga_c_am05.c, libxc/src/gga_c_lm.c,
	  libxc/src/gga_c_lyp.c, libxc/src/gga_c_p86.c,
	  libxc/src/gga_c_pbe.c, libxc/src/gga_c_pw91.c,
	  libxc/src/gga_perdew.c, libxc/src/gga_xc_b97.c,
	  libxc/src/gga_xc_lb.c, libxc/src/lda.c, libxc/src/lda_c_1d_csc.c,
	  libxc/src/lda_c_2d_prm.c, libxc/src/lda_c_vwn.c,
	  libxc/src/lda_x.c, libxc/src/lda_x_1d.c,
	  libxc/src/libxc_master.F90, libxc/src/mgga.c,
	  libxc/src/mgga_c_tpss.c, libxc/src/mgga_x_br89.c,
	  libxc/src/mgga_x_m06l.c, libxc/src/mgga_xc_vsxc.c,
	  libxc/src/util.h, libxc/src/work_gga_becke.c,
	  libxc/src/work_mgga_c.c, libxc/src/xc.h, libxc/src/xc_f.c,
	  libxc/testsuite/xc-consistency.c, libxc/testsuite/xc-get_data.c,
	  src/functionals.F90: *) Updated to the latest version of libxc.

2009-10-08 13:36  micael

	* [r463] src/functionals.F90, src/xc.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 12:32  micael

	* [r462] 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 07:08  micael

	* [r461] src/atom.F90: *) Some cleaning in the atom module.

2009-10-08 07:08  micael

	* [r460] src/Makefile.am: *) Fixed some dependencies in the
	  Makefile.

2009-10-08 07:07  micael

	* [r459] 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 18:57  micael

	* [r458] doc/ape.texi: *) Updated documentation to match some
	  changes in the code.

2009-09-25 18:55  micael

	* [r457] src/states.F90: *) Corrected the calculation of the
	  kinetic energy density in spherical coordinates.

2009-09-23 15:27  micael

	* [r456] libxc/AUTHORS, libxc/ChangeLog, libxc/DONE, libxc/INSTALL,
	  libxc/Makefile.am, libxc/NEWS, libxc/PACKAGING, libxc/README,
	  libxc/TODO, libxc/configure.ac, libxc/m4/acx.m4,
	  libxc/m4/fc_integer.m4, libxc/m4/fcflags.m4,
	  libxc/src/Makefile.am, libxc/src/functionals.c,
	  libxc/src/get_funcs.pl, libxc/src/gga.c, libxc/src/gga_c_am05.c,
	  libxc/src/gga_c_lm.c, libxc/src/gga_c_lyp.c,
	  libxc/src/gga_c_p86.c, libxc/src/gga_c_pbe.c,
	  libxc/src/gga_c_pw91.c, libxc/src/gga_perdew.c,
	  libxc/src/gga_x_2d_b86_mgc.c, libxc/src/gga_x_am05.c,
	  libxc/src/gga_x_b86.c, libxc/src/gga_x_b86_mgc.c,
	  libxc/src/gga_x_b88.c, libxc/src/gga_x_bayesian.c,
	  libxc/src/gga_x_dk87.c, libxc/src/gga_x_ft97.c,
	  libxc/src/gga_x_g96.c, libxc/src/gga_x_lg93.c,
	  libxc/src/gga_x_mpbe.c, libxc/src/gga_x_optx.c,
	  libxc/src/gga_x_pbe.c, libxc/src/gga_x_pbea.c,
	  libxc/src/gga_x_pw86.c, libxc/src/gga_x_pw91.c,
	  libxc/src/gga_x_rpbe.c, libxc/src/gga_x_wc.c,
	  libxc/src/gga_xc_1w.c, libxc/src/gga_xc_b97.c,
	  libxc/src/gga_xc_edf1.c, libxc/src/gga_xc_lb.c,
	  libxc/src/gga_xc_xlyp.c, libxc/src/hyb_gga.c,
	  libxc/src/hyb_gga_xc_b1wc.c, libxc/src/hyb_gga_xc_b3lyp.c,
	  libxc/src/hyb_gga_xc_b97.c, libxc/src/hyb_gga_xc_o3lyp.c,
	  libxc/src/hyb_gga_xc_pbeh.c, libxc/src/integrate.c,
	  libxc/src/lca.c, libxc/src/lca_lch.c, libxc/src/lca_omc.c,
	  libxc/src/lda.c, libxc/src/lda_c_1d_csc.c,
	  libxc/src/lda_c_2d_amgb.c, libxc/src/lda_c_2d_prm.c,
	  libxc/src/lda_c_hl.c, libxc/src/lda_c_pw.c, libxc/src/lda_c_pz.c,
	  libxc/src/lda_c_rpa.c, libxc/src/lda_c_vwn.c,
	  libxc/src/lda_c_wigner.c, libxc/src/lda_c_xalpha.c,
	  libxc/src/lda_x.c, libxc/src/lda_x_1d.c, libxc/src/lda_x_2d.c,
	  libxc/src/lda_xc_teter93.c, libxc/src/libxc_master.F90,
	  libxc/src/mgga.c, libxc/src/mgga_c_tpss.c,
	  libxc/src/mgga_x_br89.c, libxc/src/mgga_x_lta.c,
	  libxc/src/mgga_x_m06l.c, libxc/src/mgga_x_tau_hcth.c,
	  libxc/src/mgga_x_tpss.c, libxc/src/mgga_xc_vsxc.c,
	  libxc/src/mix_func.c, libxc/src/special_functions.c,
	  libxc/src/string_f.h, libxc/src/test.c, libxc/src/util.c,
	  libxc/src/util.h, libxc/src/work_gga_becke.c,
	  libxc/src/work_gga_x.c, libxc/src/work_gga_x_2d.c,
	  libxc/src/work_lda.c, libxc/src/work_lda_1d.c,
	  libxc/src/work_mgga_c.c, libxc/src/work_mgga_x.c, libxc/src/xc.h,
	  libxc/src/xc_config.h, libxc/src/xc_f.c, libxc/src/xc_s.h,
	  libxc/testsuite/Makefile.am, libxc/testsuite/xc-consistency.c,
	  libxc/testsuite/xc-get_data.c, libxc/testsuite/xc-reference.pl,
	  libxc/testsuite/xc-run_testsuite, src/functionals.F90,
	  src/parser_symbols.F90: *) Updated the code to the latest version
	  of libxc.

2009-09-23 10:49  micael

	* [r455] src/Makefile.am, src/atom.F90, src/functionals.F90,
	  src/hartree.F90, src/ps_generation.F90, src/scf.F90,
	  src/states.F90, src/xc.F90: *) Some more work related to the
	  implementation of OEP method.

2009-08-30 16:07  fnog

	* [r454] src/ps_generation.F90: ps_gen was declared as intent(in)
	  in ps_generate and should be declared as intent(inout).

2009-07-23 11:58  micael

	* [r453] src/atom.F90, src/run_ape.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 18:29  micael

	* [r452] src/Makefile.am, src/atom.F90, src/eigensolver.F90,
	  src/mesh.F90, src/output.F90, src/parser_symbols.F90,
	  src/ps_atom.F90, src/ps_generation.F90, src/run_ape.F90,
	  src/scf.F90, src/states.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 19:49  micael

	* [r451] 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 19:17  micael

	* [r450] 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 13:20  micael

	* [r449] 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 13:02  micael

	* [r448] src/parser_symbols.F90, src/ps_atom.F90, src/run_ape.F90,
	  src/states.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 11:49  micael

	* [r447] sample/Au/Au.rtm, sample/Cd/Cd, sample/Cu/Cu.mrpp,
	  sample/Cu/Cu.tm, sample/Na/Na, sample/Si/Si, sample/Ti/Ti.mrpp,
	  sample/Ti/Ti.tm, src/Makefile.am, src/atom.F90, src/ps_atom.F90,
	  src/ps_io.F90, src/pseudostates.F90, src/run_ape.F90,
	  src/states.F90, testsuite/01-Li.01-ae_pp.inp,
	  testsuite/03-Au.02-tm.inp, testsuite/03-Au.03-rtm.inp: *) 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 11:50  micael

	* [r446] src/kb_projectors.F90, src/potentials.F90,
	  src/ps_atom.F90, src/pseudostates.F90, src/states.F90: *) The KB
	  projectors are now handle by the kb_projectors module.

2009-07-16 19:29  micael

	* [r445] src/Makefile.am, src/parser_symbols.F90,
	  src/potentials.F90, src/ps_atom.F90, src/ps_io.F90,
	  src/pseudostates.F90, src/sl_potentials.F90, src/states.F90,
	  src/xc.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 15:35  micael

	* [r444] testsuite/01-Li.test, testsuite/02-Cr.test: *) Updated the
	  testsuite, as the name of some files changed.

2009-07-10 15:34  micael

	* [r443] src/Makefile.am, src/atom.F90, src/eigensolver.F90,
	  src/hamann.F90, src/kb_projectors.F90, src/loc_potentials.F90,
	  src/mrpp.F90, src/mrpp_equations.F90, src/mtm.F90,
	  src/mtm_equations.F90, src/potentials.F90, src/ps_atom.F90,
	  src/ps_io.F90, src/pseudostates.F90, src/quantum_numbers.F90,
	  src/sl_potentials.F90, src/states.F90, src/tm.F90,
	  src/tm_equations.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.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 18:20  micael

	* [r442] src/ps_io.F90: *) Removed some duplicated code.

2009-07-08 17:51  micael

	* [r441] src/Makefile.am, src/atom.F90, src/eigensolver.F90,
	  src/hamann.F90, src/mrpp.F90, src/mrpp_equations.F90,
	  src/mtm.F90, src/mtm_equations.F90, src/parser_symbols.F90,
	  src/potentials.F90, src/ps_atom.F90, src/ps_io.F90,
	  src/pseudostates.F90, src/scf.F90, src/states.F90, src/tm.F90,
	  src/tm_equations.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  testsuite/03-Au.test: *) Now all the l-components of the
	  pseudopotential are stored in a single potential data structure.

2009-07-07 12:14  micael

	* [r440] src/atom.F90, src/hamann.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/mtm.F90, src/mtm_equations.F90,
	  src/parser_symbols.F90, src/potentials.F90, src/ps_atom.F90,
	  src/ps_io.F90, src/pseudostates.F90, src/states.F90, src/tm.F90,
	  src/tm_equations.F90, testsuite/01-Li.test, testsuite/02-Cr.test,
	  testsuite/03-Au.test: *) 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 16:16  micael

	* [r439] src/Makefile.am, src/ae_potentials.F90, src/atom.F90,
	  src/potentials.F90, src/ps_potentials.F90, src/pseudostates.F90:
	  *) 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 08:22  micael

	* [r438] 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 15:47  micael

	* [r437] src/pseudostates.F90: *) Small bug fixed.

2009-07-03 15:33  micael

	* [r436] src/pseudostates.F90, src/scf.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 11:13  micael

	* [r435] src/atom.F90, src/ps_atom.F90, src/ps_io.F90,
	  src/pseudostates.F90, src/scf.F90, src/states.F90,
	  src/wave_equations.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 07:43  micael

	* [r434] 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 13:07  micael

	* [r433] 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 08:44  micael

	* [r432] 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 07:43  micael

	* [r431] src/ps_atom.F90, src/pseudostates.F90, src/run_ape.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 13:13  micael

	* [r430] ., libstring_f, libxc, libxc/src, libxc/testsuite: *)
	  Updated the svn:ignore propertie in some directories.

2009-06-30 12:53  micael

	* [r429] src/ps_io.F90: *) Samll bug fixed in the output of the
	  non-linear core-corrections.

2009-06-23 20:58  micael

	* [r428] src/ps_io.F90: *) A spline_null was missing when writing
	  the non-linear core-corrections in some formats.

2009-06-22 08:07  micael

	* [r427] src/xc.F90: *) PBE identifier was also wrong for UPF
	  format.

2009-06-22 08:04  micael

	* [r426] src/xc.F90: *) The value of pspxc in the FHI output file
	  was not correct for PBE.

2009-06-21 16:10  micael

	* [r425] src/pseudostates.F90: *) Finished cleaning the xc part in
	  the pseudostates module.

2009-06-18 08:36  micael

	* [r424] src/mrpp.F90: *) Removed the calculation of the norm of
	  the valence wavefunction in the MRPP scheme, as it is not
	  necessary any more.

2009-06-18 08:34  micael

	* [r423] src/hartree.F90, src/pseudostates.F90, src/states.F90,
	  src/xc.F90: *) Some more cleaning of xc stuff.

2009-06-16 18:49  micael

	* [r422] src/Makefile.am, src/ae_potentials.F90, src/atom.F90,
	  src/functionals.F90, src/potentials.F90, src/ps_atom.F90,
	  src/pseudostates.F90, src/scf.F90, src/states.F90, src/xc.F90: *)
	  Some reshufle of the xc stuff in order to prepare the
	  implementaion of OEP.

2009-06-15 18:38  micael

	* [r421] 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 16:04  micael

	* [r420] doc/ape.texi, src/functionals.F90, src/parser_symbols.F90,
	  src/xc.F90, testsuite/03-Au.01-ae.inp: *) 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 14:01  micael

	* [r419] src/xc.F90: *) Bug fixed: the exchange functional was
	  ignored when the correlation functional was not set.

2009-05-21 09:29  micael

	* [r418] src/Makefile.am, src/mrpp.F90, src/mtm.F90,
	  src/multiroot_c.c, src/multiroot_f.F90, src/multiroots_c.c,
	  src/multiroots_f.F90, src/tm.F90: *) 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 18:14  micael

	* [r417] src/mrpp.F90, src/mtm.F90, src/mtm_equations.F90,
	  src/multiroots_f.F90, src/tm.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 10:28  micael

	* [r416] src/Makefile.am, src/mtm.F90, src/mtm_equations.F90,
	  src/parser_symbols.F90, src/ps_atom.F90, src/pseudostates.F90,
	  src/states.F90: 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 09:26  micael

	* [r415] src/mrpp.F90, src/mrpp_equations.F90, src/states.F90: *)
	  Some cleaning of the MRPP routines.

2009-05-13 14:00  micael

	* [r414] 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 13:26  micael

	* [r413] 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 12:51  micael

	* [r412] libxc/DONE, libxc/INSTALL, libxc/TODO, libxc/configure.ac,
	  libxc/m4/fcflags.m4, libxc/src/Makefile.am,
	  libxc/src/functionals.c, libxc/src/get_funcs.pl, libxc/src/gga.c,
	  libxc/src/gga_c_lm.c, libxc/src/gga_perdew.c,
	  libxc/src/gga_x_2d_b86_mgc.c, libxc/src/gga_x_bayesian.c,
	  libxc/src/gga_x_pbe.c, libxc/src/gga_x_pw91.c,
	  libxc/src/gga_xc_1w.c, libxc/src/gga_xc_b97.c,
	  libxc/src/gga_xc_edf1.c, libxc/src/gga_xc_hcth.c,
	  libxc/src/gga_xc_xlyp.c, libxc/src/hyb_gga.c,
	  libxc/src/hyb_gga_xc_b1wc.c, libxc/src/hyb_gga_xc_b3lyp.c,
	  libxc/src/hyb_gga_xc_b3p86.c, libxc/src/hyb_gga_xc_b3pw91.c,
	  libxc/src/hyb_gga_xc_b97.c, libxc/src/hyb_gga_xc_o3lyp.c,
	  libxc/src/hyb_gga_xc_pbeh.c, libxc/src/hyb_gga_xc_x3lyp.c,
	  libxc/src/lda.c, libxc/src/lda_c_1d_csc.c,
	  libxc/src/lda_c_2d_amgb.c, libxc/src/lda_c_2d_prm.c,
	  libxc/src/lda_c_amgb.c, libxc/src/lda_c_hl.c,
	  libxc/src/lda_c_pw.c, libxc/src/lda_c_pz.c,
	  libxc/src/lda_c_rpa.c, libxc/src/lda_c_vwn.c,
	  libxc/src/lda_c_wigner.c, libxc/src/lda_c_xalpha.c,
	  libxc/src/lda_xc_teter93.c, libxc/src/libxc_master.F90,
	  libxc/src/mgga.c, libxc/src/mgga_c_tpss.c,
	  libxc/src/mgga_x_lta.c, libxc/src/mgga_x_m06l.c,
	  libxc/src/mgga_x_tau_hcth.c, libxc/src/mgga_x_tpss.c,
	  libxc/src/mgga_xc_vsxc.c, libxc/src/mix_func.c,
	  libxc/src/string_f.h, libxc/src/test.c, libxc/src/util.h,
	  libxc/src/work_gga_becke.c, libxc/src/work_gga_x_2d.c,
	  libxc/src/work_lda.c, libxc/src/work_lda_1d.c,
	  libxc/src/work_mgga_c.c, libxc/src/work_mgga_x.c, libxc/src/xc.h,
	  libxc/src/xc_config.h, libxc/src/xc_f.c,
	  libxc/testsuite/gga_xc_b97.data,
	  libxc/testsuite/gga_xc_b97_1.data,
	  libxc/testsuite/gga_xc_b97_2.data,
	  libxc/testsuite/hyb_gga_xc_b3lyp.data,
	  libxc/testsuite/xc-consistency.c, libxc/testsuite/xc-get_data.c,
	  libxc/testsuite/xc-reference.pl, src/ae_potentials.F90,
	  src/atom.F90, src/functionals.F90, src/parser_symbols.F90,
	  src/potentials.F90, src/ps_atom.F90, src/ps_io.F90,
	  src/pseudostates.F90, src/scf.F90, src/states.F90, src/xc.F90: *)
	  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 15:51  micael

	* [r411] src/ps_io.F90: *) Some fixes in the abinit format number
	  5. Mainly related to j-averaged pseudopotentials.

2008-12-08 08:40  micael

	* [r410] doc/ape.texi, src/parser_symbols.F90, src/ps_io.F90: *)
	  Implemented format 5 of ABINIT. This format supports j-dependent
	  pseudopotentials.

2008-12-02 12:13  micael

	* [r409] 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 10:10  micael

	* [r408] Makefile.am, build/ape.spec.in, configure.ac,
	  src/states.F90: *) 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 10:01  micael

	* [r407] configure.ac, testsuite/01-Li.01-ae_pp.inp,
	  testsuite/01-Li.test, testsuite/02-Cr.01-ae.inp,
	  testsuite/02-Cr.02-mrpp.inp, testsuite/02-Cr.test,
	  testsuite/03-Au.01-ae.inp, testsuite/03-Au.02-tm.inp,
	  testsuite/03-Au.03-rtm.inp, testsuite/03-Au.test,
	  testsuite/Makefile.am, testsuite/ape-run_regression_test.pl,
	  testsuite/non_relativistic_systems,
	  testsuite/relativistic_systems,
	  testsuite/scalar_relativistic_systems: *) 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 13:28  micael

	* [r402] 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 14:12  micael

	* [r401] doc/ape.texi: *) The link to the parsec webpage in the
	  manual was missing.

2008-10-25 14:03  micael

	* [r400] doc/ape.texi, src/ps_io.F90: *) 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 13:52  micael

	* [r399] src/wave_equations_derivs.F90: *) Optimized the routines
	  that calculate the wave-equations derivatives.

2008-10-25 13:50  micael

	* [r398] src/scf.F90,
	  testsuite/non_relativistic_systems/01-Li.test,
	  testsuite/relativistic_systems/01-Au.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 13:11  micael

	* [r397] testsuite/non_relativistic_systems/01-Li.test,
	  testsuite/scalar_relativistic_systems/01-Cr.test: *) Updated some
	  tests that were failing after some changes in the output.

2008-05-29 10:50  micael

	* [r396] src/xc.F90: *) Bugfix: code was not compiling because of a
	  misspelled variable.
	  *) Backport of some corrections to the UPF format.

2008-05-16 15:23  fnog

	* [r395] src/ps_io.F90, src/states.F90, src/xc.F90: * Some
	  corrections to PWSCF UPF format

2008-05-08 11:47  fnog

	* [r393] src/ps_io.F90: * Incorrect number of projectors wase being
	  written to .UPF files

2008-05-07 17:21  fnog

	* [r392] src/ps_io.F90: * Linear grid parameters required by pwscf
	  are now correctly calculated.

2008-05-07 16:20  micael

	* [r391] libxc/src/get_funcs.pl: *) Added back the get_funcs.pl
	  script. This time, I hope, with the correct properties.

2008-05-07 16:19  micael

	* [r390] libxc/src/get_funcs.pl, test: *) 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.

2008-05-07 16:17  micael

	* [r389] test: test2

2008-05-07 16:14  micael

	* [r388] libxc/src/get_funcs.pl: Test.

2008-05-07 16:07  micael

	* [r387] doc/ape.texi, src/mesh.F90: *) 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 15:50  micael

	* [r386] libxc/DONE, libxc/Makefile.am, libxc/configure.ac,
	  libxc/m4/acx.m4, libxc/m4/fcflags.m4, libxc/src/Makefile.am,
	  libxc/src/functionals.c, libxc/src/get_funcs.pl, libxc/src/gga.c,
	  libxc/src/gga_c_am05.c, libxc/src/gga_c_lyp.c,
	  libxc/src/gga_c_p86.c, libxc/src/gga_c_pbe.c,
	  libxc/src/gga_c_pw91.c, libxc/src/gga_perdew.c,
	  libxc/src/gga_x_am05.c, libxc/src/gga_x_b86.c,
	  libxc/src/gga_x_b86_mgc.c, libxc/src/gga_x_b88.c,
	  libxc/src/gga_x_dk87.c, libxc/src/gga_x_ft97.c,
	  libxc/src/gga_x_g96.c, libxc/src/gga_x_lg93.c,
	  libxc/src/gga_x_mpbe.c, libxc/src/gga_x_optx.c,
	  libxc/src/gga_x_pbe.c, libxc/src/gga_x_pbea.c,
	  libxc/src/gga_x_pw86.c, libxc/src/gga_x_pw91.c,
	  libxc/src/gga_x_rpbe.c, libxc/src/gga_x_wc.c,
	  libxc/src/gga_xc_edf1.c, libxc/src/gga_xc_hcth.c,
	  libxc/src/gga_xc_lb.c, libxc/src/gga_xc_xlyp.c,
	  libxc/src/hyb_gga.c, libxc/src/hyb_gga_xc_b1wc.c,
	  libxc/src/hyb_gga_xc_b3lyp.c, libxc/src/hyb_gga_xc_b3p86.c,
	  libxc/src/hyb_gga_xc_b3pw91.c, libxc/src/hyb_gga_xc_o3lyp.c,
	  libxc/src/hyb_gga_xc_pbeh.c, libxc/src/hyb_gga_xc_x3lyp.c,
	  libxc/src/lca.c, libxc/src/lca_lch.c, libxc/src/lca_omc.c,
	  libxc/src/lda.c, libxc/src/lda_c_amgb.c, libxc/src/lda_c_hl.c,
	  libxc/src/lda_c_pw.c, libxc/src/lda_c_pz.c,
	  libxc/src/lda_c_rpa.c, libxc/src/lda_c_vwn.c,
	  libxc/src/lda_c_wigner.c, libxc/src/lda_c_xalpha.c,
	  libxc/src/lda_x.c, libxc/src/lda_xc_teter93.c,
	  libxc/src/libxc.f90, libxc/src/libxc_master.F90,
	  libxc/src/mgga.c, libxc/src/mgga_c_tpss.c,
	  libxc/src/mgga_x_tpss.c, libxc/src/special_functions.c,
	  libxc/src/test.c, libxc/src/util.c, libxc/src/util.h,
	  libxc/src/work_gga_x.c, libxc/src/work_lda.c, libxc/src/xc.h,
	  libxc/src/xc_config.h, libxc/src/xc_f.c, libxc/src/xc_s.h,
	  libxc/testsuite/Makefile.am, libxc/testsuite/xc-consistency.c,
	  libxc/testsuite/xc-get_data.c, libxc/testsuite/xc-reference.pl,
	  libxc/testsuite/xc-run_testsuite, src/ae_potentials.F90,
	  src/functionals.F90, src/hartree.F90, src/potentials.F90,
	  src/xc.F90: *) 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 15:22  fnog

	* [r385] src/ps_atom.F90: * Minor *english* correction.

2008-05-06 14:41  fnog

	* [r384] src/ps_atom.F90, src/ps_io.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 19:14  fnog

	* [r383] src/pseudostates.F90: * Added KB projector output to pp/
	  directory.

2008-05-05 18:16  fnog

	* [r382] src/ps_atom.F90, src/ps_io.F90, src/ps_potentials.F90,
	  src/pseudostates.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 11:57  micael

	* [r381] src/functionals.F90, src/xc.F90: *) Now also the LB94
	  total energy is properly computed.

2008-02-26 10:56  micael

	* [r380] src/splines.F90: *) Small change in the way the memory is
	  allocated in splines_init.

2008-02-25 12:24  micael

	* [r379] sample/Au/Au.ae, sample/Cd/Cd, sample/Na/Na, sample/Si/Si,
	  sample/Ti/Ti.ae, src/atom.F90: *) Updated sample files to use the
	  new XCFunctional variable.
	  *) Minor bug fix in atom.F90.

2008-02-24 21:30  micael

	* [r378] doc/ape.texi, libxc/COPYING, libxc/INSTALL,
	  libxc/Makefile.am, libxc/TODO, libxc/configure.ac,
	  libxc/m4/acx.m4, libxc/src/Makefile.am, libxc/src/functionals.c,
	  libxc/src/get_funcs.pl, libxc/src/gga.c, libxc/src/gga_c_lyp.c,
	  libxc/src/gga_c_p86.c, libxc/src/gga_c_pbe.c,
	  libxc/src/gga_c_pw91.c, libxc/src/gga_lb.c,
	  libxc/src/gga_perdew.c, libxc/src/gga_x.c, libxc/src/gga_x_b86.c,
	  libxc/src/gga_x_b86_mgc.c, libxc/src/gga_x_b88.c,
	  libxc/src/gga_x_dk87.c, libxc/src/gga_x_ft97.c,
	  libxc/src/gga_x_g96.c, libxc/src/gga_x_lg93.c,
	  libxc/src/gga_x_optx.c, libxc/src/gga_x_pbe.c,
	  libxc/src/gga_x_pw86.c, libxc/src/gga_x_pw91.c,
	  libxc/src/gga_x_rpbe.c, libxc/src/gga_x_wc.c,
	  libxc/src/gga_xc_edf1.c, libxc/src/gga_xc_hcth.c,
	  libxc/src/gga_xc_lb.c, libxc/src/gga_xc_xlyp.c,
	  libxc/src/hyb_gga.c, libxc/src/hyb_gga_xc_b3lyp.c,
	  libxc/src/hyb_gga_xc_b3p86.c, libxc/src/hyb_gga_xc_b3pw91.c,
	  libxc/src/hyb_gga_xc_o3lyp.c, libxc/src/hyb_gga_xc_pbeh.c,
	  libxc/src/hyb_gga_xc_x3lyp.c, libxc/src/lca.c,
	  libxc/src/lca_lch.c, libxc/src/lca_omc.c, libxc/src/lda.c,
	  libxc/src/lda_c_amgb.c, libxc/src/lda_c_hl.c,
	  libxc/src/lda_c_pw.c, libxc/src/lda_c_pz.c,
	  libxc/src/lda_c_rpa.c, libxc/src/lda_c_vwn.c,
	  libxc/src/lda_c_wigner.c, libxc/src/lda_c_xalpha.c,
	  libxc/src/lda_funcs.c, libxc/src/lda_x.c,
	  libxc/src/lda_xc_teter93.c, libxc/src/libxc.f90,
	  libxc/src/mgga.c, libxc/src/mgga_c_tpss.c,
	  libxc/src/mgga_x_tpss.c, libxc/src/test.c, libxc/src/util.c,
	  libxc/src/util.h, libxc/src/work_gga_x.c, libxc/src/xc.h,
	  libxc/src/xc_f.c, libxc/testsuite/Makefile.am,
	  libxc/testsuite/gga_c_pw91.data,
	  libxc/testsuite/gga_xc_edf1.data,
	  libxc/testsuite/gga_xc_hcth_120.data,
	  libxc/testsuite/gga_xc_hcth_147.data,
	  libxc/testsuite/gga_xc_hcth_407.data,
	  libxc/testsuite/gga_xc_hcth_93.data,
	  libxc/testsuite/xc-consistency.c, libxc/testsuite/xc-get_data.c,
	  libxc/testsuite/xc-reference.pl,
	  libxc/testsuite/xc-run_testsuite, src/Makefile.am, src/atom.F90,
	  src/functionals.F90, src/libxc.F90, src/parser_symbols.F90,
	  src/ps_io.F90, src/xc.F90,
	  testsuite/relativistic_systems/01-Au.01-ae.inp: *) 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 22:12  micael

	* [r377] testsuite/relativistic_systems/01-Au.test: *) Update a
	  couple of tests so they will pass with gfortran and no
	  optimizations.

2007-11-08 16:17  micael

	* [r376] src/Makefile.am, src/gsl_interface_c.c,
	  src/gsl_interface_f.F90, src/mrpp.F90, src/mrpp_equations.F90,
	  src/multiroots_c.c, src/multiroots_f.F90, src/odeint.c,
	  src/ps_atom.F90, src/tm.F90, src/tm_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  testsuite/relativistic_systems/01-Au.test: *) 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 20:46  micael

	* [r374] pp2pp: *) Moved pspconvert (previously known as pp2pp) to
	  it's own directory.

2007-09-10 19:05  micael

	* [r371] Makefile.am, configure.ac, doc/ape.texi: *) Updated the
	  manual.
	  *) Removed pp2pp from the build system.

2007-09-10 15:36  micael

	* [r370] src/eigensolver.F90, src/hamann.F90, src/potentials.F90,
	  src/ps_atom.F90, src/ps_io.F90, src/pseudostates.F90,
	  src/run_ape.F90, src/tm.F90, src/wave_equations.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 13:23  micael

	* [r369] Makefile.am, TODO, doc/Makefile.am, src/Makefile.am,
	  src/ae_potentials.F90, src/ape.F90, src/atom.F90,
	  src/eigensolver.F90, src/global.F90, src/global.h,
	  src/gsl_interface_c.c, src/gsl_interface_f.F90, src/hamann.F90,
	  src/hartree.F90, src/io.F90, src/kb.F90, src/kb_projector.F90,
	  src/liboct_parser.F90, src/linalg.F90, src/mesh.F90,
	  src/messages.F90, src/mix.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/multiroots_c.c, src/multiroots_f.F90,
	  src/odeint.c, src/output.F90, src/parser_symbols.F90,
	  src/potentials.F90, src/ps_atom.F90, src/ps_io.F90,
	  src/ps_potentials.F90, src/pseudostates.F90, src/run_ape.F90,
	  src/scf.F90, src/splines.F90, src/states.F90, src/tm.F90,
	  src/tm_equations.F90, src/units.F90, src/utilities_c.c,
	  src/utilities_f.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  src/xc.F90, testsuite/Makefile.am,
	  testsuite/non_relativistic_systems/Makefile.am,
	  testsuite/relativistic_systems/01-Au.test,
	  testsuite/relativistic_systems/Makefile.am,
	  testsuite/scalar_relativistic_systems/Makefile.am: *) 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 16:00  micael

	* [r368] doc/ape.texi: *) I update a bit the manual.

2007-08-07 22:24  micael

	* [r367] testsuite/relativistic_systems/01-Au.01-ae.inp,
	  testsuite/relativistic_systems/01-Au.02-tm.inp,
	  testsuite/relativistic_systems/01-Au.03-rtm.inp,
	  testsuite/relativistic_systems/01-Au.test,
	  testsuite/scalar_relativistic_systems/01-Cr.01-ae.inp,
	  testsuite/scalar_relativistic_systems/01-Cr.02-mrpp.inp,
	  testsuite/scalar_relativistic_systems/01-Cr.test: *) 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 20:23  micael

	* [r366] configure.ac, testsuite/Makefile.am,
	  testsuite/non_relativistic_systems/01-Li.01-ae_pp.inp,
	  testsuite/non_relativistic_systems/01-Li.test,
	  testsuite/relativistic_systems/01-Au.01-ae.inp,
	  testsuite/relativistic_systems/01-Au.02-tm.inp,
	  testsuite/relativistic_systems/01-Au.03-rtm.inp,
	  testsuite/relativistic_systems/01-Au.test,
	  testsuite/relativistic_systems/01-Cr.01-ae.inp,
	  testsuite/relativistic_systems/01-Cr.02-mrpp.inp,
	  testsuite/relativistic_systems/01-Cr.test,
	  testsuite/relativistic_systems/02-Au.01-ae.inp,
	  testsuite/relativistic_systems/02-Au.02-tm.inp,
	  testsuite/relativistic_systems/02-Au.03-rtm.inp,
	  testsuite/relativistic_systems/02-Au.test,
	  testsuite/relativistic_systems/Makefile.am,
	  testsuite/scalar_relativistic_systems,
	  testsuite/scalar_relativistic_systems/01-Cr.01-ae.inp,
	  testsuite/scalar_relativistic_systems/01-Cr.02-mrpp.inp,
	  testsuite/scalar_relativistic_systems/01-Cr.test,
	  testsuite/scalar_relativistic_systems/Makefile.am: *) 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 17:29  micael

	* [r365] Makefile.am, configure.ac, liboct_parser/Makefile.am,
	  libstring_f/Makefile.am, src/Makefile.am, testsuite/Makefile.am,
	  testsuite/ape-run_regression_test.pl,
	  testsuite/ape-run_testsuite, testsuite/ape-run_testsuite.in,
	  testsuite/non_relativistic_systems/01-Li.test,
	  testsuite/relativistic_systems/01-Cr.test,
	  testsuite/relativistic_systems/02-Au.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 15:42  micael

	* [r364] Makefile.am, configure.ac, libstring_f/INSTALL,
	  libxc/INSTALL, m4/acx.m4, share, src/Makefile.am,
	  src/gsl_interface_c.c, src/multiroots_c.c, src/odeint.c,
	  src/utilities_c.c,
	  testsuite/non_relativistic_systems/Makefile.am,
	  testsuite/relativistic_systems/Makefile.am: *) Some maintenance
	  of the build system.

2007-08-07 13:23  micael

	* [r363] libxc/Makefile.am, libxc/configure.ac,
	  libxc/src/Makefile.am, libxc/src/libxc.f90,
	  libxc/src/mgga_c_tpss.c, libxc/src/mgga_x_tpss.c,
	  libxc/src/util.h, libxc/src/xc.h, libxc/src/xc_f.c,
	  libxc/testsuite/Makefile.am, libxc/testsuite/xc-get_data.c,
	  libxc/testsuite/xc-reference.pl,
	  libxc/testsuite/xc-run_testsuite: *) Updating libxc to matche the
	  libxc in Octopus.

2007-08-06 17:29  micael

	* [r362] src/mrpp.F90, src/mrpp_equations.F90, src/tm.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 18:33  jrfsousa

	* [r361] pp2pp/MANIFEST.in: Adding missing file

2007-06-05 18:01  jrfsousa

	* [r360] pp2pp/Makefile.am, pp2pp/configure.ac, pp2pp/setup.py.in:
	  Updating autotools scripts

2007-06-05 10:07  micael

	* [r359] pp2pp/doc/pp2pp.pdf, pp2pp/doc/pp2pp.tex: *) Some small
	  changes to the documentation.
	  *) Included pdf file.

2007-06-05 09:59  jrfsousa

	* [r358] pp2pp/doc, pp2pp/doc/F3-M3.bb, pp2pp/doc/F3-M3.png,
	  pp2pp/doc/fdl.tex, pp2pp/doc/pp2pp.tex,
	  pp2pp/ppformats/cpi/cpi.py: pp2pp documentation included

2007-05-11 17:30  micael

	* [r356] TODO, configure.ac, 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 17:56  jrfsousa

	* [r355] pp2pp/pp2pp.py: added -f and -g options to pp2pp minor bug
	  fixes

2007-05-07 18:33  jrfsousa

	* [r354] pp2pp/ppdata/__init__.py, pp2pp/ppdata/data.py: Adding
	  some forgoten files

2007-05-07 18:24  jrfsousa

	* [r353] pp2pp/pp2pp.py, pp2pp/ppformats/__init__.py,
	  pp2pp/ppformats/cpi/cpi.py, pp2pp/ppformats/fhi/fhi.py,
	  pp2pp/ppformats/hgh/hgh.py, pp2pp/ppformats/ncpp/ncpp.py,
	  pp2pp/ppformats/psf/psf.py, pp2pp/ppformats/upf/upf.py,
	  pp2pp/ppformats/vdb/vdb.py, pp2pp/ppformats/xpp/__init__.py,
	  pp2pp/ppformats/xpp/xpp.py, pp2pp/pt.py, pp2pp/setup.py.in: pp2pp
	  interface clean up and numerous small fixes

2007-04-26 14:52  jrfsousa

	* [r352] pp2pp/pp2pp.py, pp2pp/ppdata/data.py: correcting a few
	  mistakes in pp2pp

2007-04-24 18:20  jrfsousa

	* [r351] pp2pp/ppdata/__init__.py, pp2pp/ppdata/config.data,
	  pp2pp/ppdata/data.py, pp2pp/ppformats/__init__.py,
	  pp2pp/ppformats/cpi/__init__.py, pp2pp/ppformats/cpi/cpi.py,
	  pp2pp/ppformats/fhi/__init__.py, pp2pp/ppformats/fhi/fhi.py,
	  pp2pp/ppformats/hgh/__init__.py, pp2pp/ppformats/hgh/hgh.py,
	  pp2pp/ppformats/ncpp/__init__.py, pp2pp/ppformats/ncpp/ncpp.py,
	  pp2pp/ppformats/psf/__init__.py, pp2pp/ppformats/psf/psf.py,
	  pp2pp/ppformats/upf/__init__.py, pp2pp/ppformats/upf/upf.py,
	  pp2pp/ppformats/vdb/__init__.py, pp2pp/ppformats/vdb/vdb.py,
	  pp2pp/ppformats/xpp/__init__.py, pp2pp/ppformats/xpp/xpp.py:
	  pp2pp global code tidy.

2007-04-24 17:51  jrfsousa

	* [r350] pp2pp/Makefile.am, pp2pp/configure.ac, pp2pp/m4,
	  pp2pp/m4/az_python.m4, pp2pp/setup.py.in: Updated pp2pp build
	  system.

2007-04-24 17:48  jrfsousa

	* [r349] pp2pp/pp2pp.in.in: replaced pp2pp.in.in with pp2pp.py

2007-04-24 17:47  jrfsousa

	* [r348] pp2pp/pp2pp.py: replaced pp2pp.in.in with pp2pp.py

2007-04-24 11:28  jrfsousa

	* [r347] Makefile.am, configure.ac: pp2pp included in the
	  Makefile.am and configure.ac files

2007-03-21 17:16  micael

	* [r346] src/pseudostates.F90: *) Bug fixed: oct_parse_isdef
	  returns an integer, not a logical.

2007-03-20 16:46  micael

	* [r345] doc/ape.texi, sample/Cu/Cu.mrpp, sample/Ti/Ti.mrpp,
	  src/pseudostates.F90, src/states.F90,
	  testsuite/relativistic_systems/01-Cr.01-ae.inp,
	  testsuite/relativistic_systems/01-Cr.02-mrpp.inp,
	  testsuite/relativistic_systems/01-Cr.test: *) 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 18:12  micael

	* [r344] sample/Au, sample/Au/Au.ae, sample/Au/Au.rtm: *) Added
	  some sample files for Gold.

2007-02-06 18:10  micael

	* [r343] src/ps_io.F90: *) Bug fixed: siesta format was not working
	  for l=0 with j-averaged pp.

2007-02-05 18:25  micael

	* [r342] src/ps_io.F90: *) Siesta format now also accepts
	  j-dependent pseudopotentials.

2007-01-26 11:34  micael

	* [r341] sample/Cd/Cd, sample/Cu/Cu.ae, sample/Cu/Cu.mrpp,
	  sample/Cu/Cu.tm, sample/Na/Na, sample/Si/Si, sample/Ti/Ti.ae,
	  sample/Ti/Ti.mrpp, sample/Ti/Ti.tm: *) Cleaned and update the
	  sample input files.

2007-01-24 12:16  micael

	* [r340] src/pseudostates.F90, src/wave_equations_integrator.F90,
	  testsuite/relativistic_systems/01-Cr.01-ae.inp,
	  testsuite/relativistic_systems/01-Cr.02-mrpp.inp,
	  testsuite/relativistic_systems/01-Cr.test: *) 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 17:28  micael

	* [r339] 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 17:07  micael

	* [r338] src/ps_atom.F90: *) The code now outputs the
	  pseudopotentials screening.

2007-01-05 17:05  micael

	* [r337] src/mrpp.F90: *) Small bug fix in the relativistic
	  extension to the MRPP scheme.

2006-11-28 19:21  micael

	* [r336] Makefile.am: *) pp2pp directory needs to be included in
	  the main Makefile.am file.

2006-11-28 19:11  micael

	* [r335] pp2pp/Makefile.am, pp2pp/Makefile.in: *) Bug fixed: I
	  mixed this two files...

2006-11-28 18:34  micael

	* [r334] pp2pp/pp2pp.in.in, pp2pp/setup.py.in: *) Some more missing
	  files.

2006-11-28 18:32  micael

	* [r333] configure.ac: *) Forgot to commit this file.

2006-11-28 18:27  micael

	* [r332] pp2pp, pp2pp/AUTHORS, pp2pp/ChangeLog, pp2pp/Makefile.in,
	  pp2pp/NEWS, pp2pp/README, pp2pp/configure.ac, pp2pp/ppdata,
	  pp2pp/ppdata/__init__.py, pp2pp/ppdata/atomic.data,
	  pp2pp/ppdata/data.py, pp2pp/ppformats,
	  pp2pp/ppformats/__init__.py, pp2pp/ppformats/cpi,
	  pp2pp/ppformats/cpi/__init__.py, pp2pp/ppformats/cpi/cpi.py,
	  pp2pp/ppformats/fhi, pp2pp/ppformats/fhi/__init__.py,
	  pp2pp/ppformats/fhi/fhi.py, pp2pp/ppformats/hgh,
	  pp2pp/ppformats/hgh/__init__.py, pp2pp/ppformats/hgh/hgh.py,
	  pp2pp/ppformats/ncpp, pp2pp/ppformats/ncpp/__init__.py,
	  pp2pp/ppformats/ncpp/ncpp.py, pp2pp/ppformats/psf,
	  pp2pp/ppformats/psf/__init__.py, pp2pp/ppformats/psf/psf.py,
	  pp2pp/ppformats/upf, pp2pp/ppformats/upf/__init__.py,
	  pp2pp/ppformats/upf/upf.py, pp2pp/ppformats/vdb,
	  pp2pp/ppformats/vdb/__init__.py, pp2pp/ppformats/vdb/vdb.py,
	  pp2pp/ppformats/xpp, pp2pp/ppformats/xpp/__init__.py,
	  pp2pp/ppformats/xpp/xpp.py, pp2pp/pptools,
	  pp2pp/pptools/__init__.py, pp2pp/pptools/gfit.py,
	  pp2pp/pptools/io.py, pp2pp/pptools/parametric.py,
	  pp2pp/pptools/ppdiff.py, pp2pp/pptools/slatec,
	  pp2pp/pptools/slatec/__init__.py, pp2pp/pptools/slatec/double.py,
	  pp2pp/pptools/slatec/single.py, pp2pp/pptools/spline.py: *) Added
	  the pp2pp pseudopotential conversor to the APE tree.
	  This is still under development.

2006-11-28 12:00  micael

	* [r331] src/pseudostates.F90: *) Bug fixed: in routine
	  pseudostates_load the pseudopotentials were being saved instead
	  of being loaded.

2006-11-28 11:56  micael

	* [r330] testsuite/relativistic_systems/02-Au.test: *) More
	  fine-tuning of the tests.

2006-11-28 11:20  micael

	* [r329] testsuite/non_relativistic_systems/Makefile.am,
	  testsuite/relativistic_systems/Makefile.am: *) The testsuite
	  input files were not instaled.

2006-11-27 18:00  micael

	* [r328] src/mrpp_equations.F90, src/wave_equations.F90,
	  testsuite/relativistic_systems/02-Au.test: *) 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 18:47  micael

	* [r327] src/multiroots_c.c, src/states.F90,
	  testsuite/relativistic_systems/01-Cr.01-ae.inp,
	  testsuite/relativistic_systems/01-Cr.02-mrpp.inp,
	  testsuite/relativistic_systems/01-Cr.test,
	  testsuite/relativistic_systems/02-Au.test: *) Updated the tests
	  so they are passed without problems with different compilers.
	  *) Some minor bug fixes.

2006-11-24 18:08  micael

	* [r326] src/mix.F90, src/pseudostates.F90,
	  testsuite/non_relativistic_systems/01-Li.01-ae_pp.inp,
	  testsuite/relativistic_systems/01-Cr.02-mrpp.inp,
	  testsuite/relativistic_systems/01-Cr.02-pp.inp,
	  testsuite/relativistic_systems/01-Cr.test,
	  testsuite/relativistic_systems/02-Au.01-ae.inp,
	  testsuite/relativistic_systems/02-Au.02-tm.inp,
	  testsuite/relativistic_systems/02-Au.03-rtm.inp,
	  testsuite/relativistic_systems/02-Au.test: *) 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 11:10  micael

	* [r325] src/ps_io.F90: *) Bug fixes in the UPF output when one has
	  relativistic pseudopotentials.

2006-11-11 18:20  micael

	* [r324] src/kb_projector.F90, src/ps_io.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 16:28  micael

	* [r323] src/kb.F90, src/kb_projector.F90, src/ps_io.F90,
	  src/pseudostates.F90, src/wave_equations.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 18:05  micael

	* [r322] src/kb.F90, src/kb_projector.F90, src/messages.F90,
	  src/mrpp.F90, src/mrpp_equations.F90, src/ps_atom.F90,
	  src/ps_io.F90, src/pseudostates.F90, src/scf.F90,
	  src/splines.F90, src/states.F90: *) Some changes were required in
	  order to compile the code with gfortran.

2006-11-02 17:31  micael

	* [r321] libxc/testsuite/gga_x_ft97_b.data,
	  testsuite/non_relativistic_systems/01-Li.test,
	  testsuite/relativistic_systems/01-Cr.test: *) Fixed the
	  testsuite. Now all tests are passed in several different
	  configurations.
	  *) Forgot one file from the libxc.

2006-10-26 15:11  micael

	* [r320] 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 13:06  micael

	* [r319] src/libxc.F90, src/parser_symbols.F90, src/ps_atom.F90,
	  src/ps_io.F90, src/xc.F90: *) Changing label PWSCF to UPF.
	  *) Finished syncing the libxc.

2006-10-26 11:07  micael

	* [r318] libxc/src/gga.c, libxc/src/gga_c_p86.c,
	  libxc/src/gga_c_pbe.c, libxc/src/gga_lb.c, libxc/src/gga_x.c,
	  libxc/src/lca.c, libxc/src/lda.c, libxc/src/lda_c_amgb.c,
	  libxc/src/lda_c_pw.c, libxc/src/lda_funcs.c, libxc/src/lda_x.c,
	  libxc/src/mgga_c_tpss.c, libxc/src/mgga_x_tpss.c,
	  libxc/src/util.h, libxc/src/xc.h, libxc/src/xc_f.c,
	  libxc/testsuite/gga_c_pbe.data,
	  libxc/testsuite/gga_c_pbe.data-disabled,
	  libxc/testsuite/xc-consistency.c, libxc/testsuite/xc-get_data.c:
	  *) Updated the libxc. This seems to fix the problems with the
	  GGA's.

2006-10-26 10:59  micael

	* [r317] src/kb_projector.F90, src/ps_io.F90: *) More work done on
	  the UPF format.

2006-10-26 10:58  micael

	* [r316] src/states.F90: *) Bug fixed: added workaround for the
	  case where the KB energy should be zero.

2006-10-19 13:04  micael

	* [r315] 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 16:33  micael

	* [r314] m4/ax_f90_module_flag.m4, src/atom.F90, src/xc.F90: *) A
	  file was missing.
	  *) Some uninitalized variables where causing problems.

2006-10-16 14:50  micael

	* [r313] Makefile.am, acinclude.m4, build/acx.m4, configure.ac,
	  libstring_f, libstring_f/AUTHORS, libstring_f/COPYING,
	  libstring_f/ChangeLog, libstring_f/INSTALL,
	  libstring_f/Makefile.am, libstring_f/NEWS, libstring_f/README,
	  libstring_f/configure.ac, libstring_f/string_f.c,
	  libstring_f/string_f.h, libxc/AUTHORS, libxc/COPYING,
	  libxc/ChangeLog, libxc/INSTALL, libxc/Makefile.am, libxc/NEWS,
	  libxc/README, libxc/configure.ac, libxc/gga.c, libxc/gga_lb.c,
	  libxc/gga_pbe.c, libxc/lca.c, libxc/lca_lch.c, libxc/lca_omc.c,
	  libxc/lda.c, libxc/lda_c_amgb.c, libxc/lda_c_pw.c,
	  libxc/lda_c_pz.c, libxc/lda_c_vwn.c, libxc/lda_funcs.c,
	  libxc/lda_x.c, libxc/m4, libxc/m4/acx.m4, libxc/mgga.c,
	  libxc/mgga_c_tpss.c, libxc/mgga_x_tpss.c, libxc/src,
	  libxc/src/Makefile.am, libxc/src/functionals.c, libxc/src/gga.c,
	  libxc/src/gga_c_lyp.c, libxc/src/gga_c_p86.c,
	  libxc/src/gga_c_pbe.c, libxc/src/gga_lb.c, libxc/src/gga_x.c,
	  libxc/src/lca.c, libxc/src/lca_lch.c, libxc/src/lca_omc.c,
	  libxc/src/lda.c, libxc/src/lda_c_amgb.c, libxc/src/lda_c_pw.c,
	  libxc/src/lda_c_pz.c, libxc/src/lda_c_vwn.c,
	  libxc/src/lda_funcs.c, libxc/src/lda_x.c, libxc/src/mgga.c,
	  libxc/src/mgga_c_tpss.c, libxc/src/mgga_x_tpss.c,
	  libxc/src/test.c, libxc/src/util.c, libxc/src/util.h,
	  libxc/src/xc.h, libxc/src/xc_f.c, libxc/test.c, libxc/testsuite,
	  libxc/testsuite/Makefile.am, libxc/testsuite/gga_c_lyp.data,
	  libxc/testsuite/gga_c_p86.data,
	  libxc/testsuite/gga_c_pbe.data-disabled,
	  libxc/testsuite/gga_x_b88.data, libxc/testsuite/gga_x_pbe.data,
	  libxc/testsuite/gga_x_pw91.data, libxc/testsuite/lda_c_pw.data,
	  libxc/testsuite/lda_c_pz.data, libxc/testsuite/lda_c_vwn.data,
	  libxc/testsuite/lda_c_vwn_rpa.data, libxc/testsuite/lda_x.data,
	  libxc/testsuite/xc-consistency.c, libxc/testsuite/xc-get_data.c,
	  libxc/testsuite/xc-reference.pl,
	  libxc/testsuite/xc-run_testsuite, libxc/util.c, libxc/util.h,
	  libxc/xc.h, libxc/xc_f.c, m4, m4/acx.m4, src/Makefile.am,
	  src/libxc.F90, src/parser_symbols.F90, src/xc.F90: *) Implemented
	  new version of libxc. The LDA seems to work, but there are still
	  problems with the GGA.

2006-10-15 14:44  micael

	* [r312] src/kb.F90, src/parser_symbols.F90, src/ps_atom.F90,
	  src/ps_io.F90, src/pseudostates.F90, src/run_ape.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 15:24  micael

	* [r311] ., doc, liboct_parser, libxc, share, share/HGH, src,
	  testsuite, testsuite/non_relativistic_systems,
	  testsuite/non_relativistic_systems/01-Li.01-ae_pp.inp,
	  testsuite/relativistic_systems,
	  testsuite/relativistic_systems/01-Cr.01-ae.inp,
	  testsuite/relativistic_systems/01-Cr.02-pp.inp: *) Forgot to
	  commit the testsuite input files.
	  *) Updated the svn:ignore proprety.

2006-08-22 11:00  micael

	* [r310] configure.ac, src/Makefile.am, src/ae_potentials.F90,
	  src/ape.F90, src/atom.F90, src/eigensolver.F90, src/global.F90,
	  src/gsl_interface_f.F90, src/hamann.F90, src/hartree.F90,
	  src/io.F90, src/kb.F90, src/kb_potentials.F90,
	  src/kb_projector.F90, src/liboct_parser.F90, src/linalg.F90,
	  src/mesh.F90, src/messages.F90, src/mix.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/multiroots_f.F90, src/output.F90,
	  src/parser_symbols.F90, src/potentials.F90, src/ps_atom.F90,
	  src/ps_io.F90, src/ps_potentials.F90, src/pseudostates.F90,
	  src/run_ape.F90, src/scf.F90, src/splines.F90, src/states.F90,
	  src/tm.F90, src/tm_equations.F90, src/types.F90, src/units.F90,
	  src/utilities_f.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  src/xc.F90, testsuite/ape-run_regression_test.pl,
	  testsuite/ape-run_testsuite,
	  testsuite/non_relativistic_systems/01-Li.test,
	  testsuite/non_relativistic_systems/Li.test,
	  testsuite/relativistic_systems/01-Cr.test,
	  testsuite/relativistic_systems/Cr.test: *) 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 09:57  micael

	* [r309] src/ps_io.F90: FHI and Abinit output formats now accpets
	  averaged full relativistic pseudopotentials.

2006-05-31 17:28  micael

	* [r308] src/mrpp.F90: Bug fixed: MRPP schem knew nothing about the
	  scalar-relativistic equation.

2006-05-31 14:33  micael

	* [r306] configure.ac, doc/ape.texi, testsuite/Makefile.am,
	  testsuite/ape-run_regression_test.pl.pod,
	  testsuite/non_relativistic_systems/Makefile.am,
	  testsuite/relativistic_systems/Makefile.am: Release of version
	  0.7.2

2006-05-30 10:44  micael

	* [r305] 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 11:45  micael

	* [r304] src/potentials.F90: Bug fixed.

2006-05-29 11:15  micael

	* [r303] configure.ac, src/Makefile.am, src/ape.F90, src/global.h,
	  src/messages.F90, src/utilities_c.c, src/utilities_f.F90:
	  Cleaning of the debug mode.

2006-05-24 10:00  micael

	* [r298] doc/ape.texi: Fixed
	  http://www.tddft.org/trac/APE/ticket/1.

2006-05-24 09:19  micael

	* [r297] NEWS: Testing svn.

2006-05-24 09:12  micael

	* [r296] NEWS: Updated news. (this is an excuse to test the new svn
	  repository and notification system)

2006-03-21 11:57  micael

	* [r295] libxc/Makefile.am, libxc/gga_lb.c, libxc/lda.c,
	  libxc/lda_c_amgb.c, libxc/lda_c_vwn.c, libxc/lda_x.c,
	  libxc/test.c, libxc/xc.h, libxc/xc_f.c: *) Syncing the libxc in
	  APE with the one in Octopus.

2006-03-20 12:28  micael

	* [r294] libxc/gga_lb.c, libxc/gga_pbe.c, libxc/lda.c,
	  libxc/lda_funcs.c, libxc/lda_x.c, libxc/mgga_x_tpss.c,
	  libxc/util.h, libxc/xc.h, libxc/xc_f.c, src/libxc.F90,
	  src/xc.F90: *) Added relativisitic corrections to the LDA
	  exchange.

2006-02-21 18:07  micael

	* [r293] src/mrpp.F90, src/mrpp_equations.F90, src/states.F90: *)
	  MRPP scheme now also works with the scalar-relativistic equation.

2006-02-21 16:07  micael

	* [r292] src/mrpp.F90, src/mrpp_equations.F90,
	  src/pseudostates.F90, src/states.F90, src/tm_equations.F90: *)
	  Implemented relativistic extension to the MRPP scheme.

2006-02-21 11:28  micael

	* [r291] src/multiroots_c.c: *) This line should remain commented.

2006-02-21 11:22  micael

	* [r290] doc/ape.texi, src/mrpp.F90, src/mrpp_equations.F90,
	  src/multiroots_c.c, src/tm.F90, src/tm_equations.F90: *) MRPP are
	  working!

2006-02-16 17:31  micael

	* [r289] src/mrpp.F90, src/states.F90, src/tm.F90: *) Fixed a
	  couple of bugs.

2006-02-16 16:40  micael

	* [r288] src/tm.F90, src/tm_equations.F90: *) Bug fixed:
	  relativistic extension to the TM scheme is now working.

2006-02-14 11:18  micael

	* [r286] configure.ac, doc/ape.texi: *) Taging version 0.7.1

2006-02-14 11:17  micael

	* [r285] src/ps_io.F90: *) Bug fixed.

2006-02-14 10:55  micael

	* [r284] Makefile.am: *) Added some sample files to the
	  distribution.

2006-01-30 16:03  micael

	* [r283] doc/ape.texi, src/pseudostates.F90, src/states.F90,
	  src/tm.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 14:32  micael

	* [r282] doc/ape.texi, src/parser_symbols.F90,
	  src/wave_equations_integrator.F90: *) Added parser symbols for
	  the stepping function.

2006-01-18 14:05  micael

	* [r281] src/kb.F90, src/ps_atom.F90, src/pseudostates.F90: *) Just
	  some cosmetic changes.

2006-01-18 13:53  micael

	* [r280] doc/ape.texi: *) Updated the manual.

2006-01-18 11:14  micael

	* [r279] sample/Na/Na: *) Updated Na sample file to include the
	  pseudopotentials log. derivatives test.

2006-01-18 11:13  micael

	* [r278] src/atom.F90: *) Atom input information should now on only
	  be writen when subroutine atom_init
	  is called.

2006-01-17 14:53  micael

	* [r277] src/output.F90: *) A couple of bugs fixed.

2006-01-13 14:47  micael

	* [r276] src/hamann.F90, src/ps_atom.F90, src/pseudostates.F90,
	  src/states.F90, src/tm.F90, src/xc.F90: *) Updated
	  pseudopotential information output.

2006-01-13 12:53  micael

	* [r275] src/atom.F90, src/scf.F90: *) The file "ae/info" now
	  includes information about the SCF cycle.

2006-01-13 09:25  micael

	* [r274] src/output.F90: *) Forgot to add this file.

2006-01-12 17:02  micael

	* [r273] src/Makefile.am, src/atom.F90, src/ps_atom.F90,
	  src/pseudostates.F90, src/run_ape.F90, src/types.F90, src/xc.F90:
	  *) Changed the way the output to the "info" files is done.
	  *) Cleaned the core correction routines.

2006-01-12 15:36  fnog

	* [r272] src/ps_io.F90, src/types.F90, src/xc.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 17:15  fnog

	* [r271] 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 15:13  fnog

	* [r270] src/xc.F90: A 4*Pi factor was missing in the FHI core
	  correction scheme.

2006-01-11 01:55  fnog

	* [r269] src/pseudostates.F90, src/xc.F90: Minor bug corrections.

2006-01-11 01:42  fnog

	* [r268] src/pseudostates.F90, src/types.F90, src/xc.F90: FHI-type
	  core corrections are now available.

2006-01-10 14:21  micael

	* [r267] src/states.F90: *) APE now checks that there is not more
	  than one orbital with a given set
	  of quantum numbers.

2006-01-10 11:04  micael

	* [r264] TODO: *) Updating TODO list.

2006-01-10 11:03  micael

	* [r263] src/parser_symbols.F90: *) Adding symbols for the
	  PPOutputFileFormat variable.

2006-01-10 11:02  micael

	* [r262] doc/ape.texi: *) Updating manual.

2006-01-09 17:44  micael

	* [r261] configure.ac, doc/ape.texi: *) preparing to tag version
	  0.7

2006-01-09 17:37  micael

	* [r260] src/atom.F90, src/mesh.F90, src/pseudostates.F90,
	  src/scf.F90, src/states.F90, src/units.F90: *) Changed the way
	  the input and output units are defined to make them
	  consistent with Octopus.

2006-01-09 14:10  micael

	* [r259] src/ps_atom.F90, src/ps_potentials.F90,
	  src/pseudostates.F90: *) Logarithmic derivatives test seems to be
	  working.
	  *) Log. derivatives test variables are now read from the input
	  file.

2006-01-06 18:08  micael

	* [r258] src/ae_potentials.F90, src/hamann.F90, src/potentials.F90,
	  src/ps_atom.F90, src/ps_io.F90, src/pseudostates.F90,
	  src/states.F90, src/wave_equations.F90: *) Fixed some bugs
	  related to the initialization of derived data types.
	  *) Some more work on the logarithmic derivatives test.

2006-01-06 15:39  micael

	* [r257] src/pseudostates.F90, src/tm.F90, src/wave_equations.F90:
	  *) Scalar-relativistic equation now works for the pseudopotential
	  generation.
	  This needs some more testing.

2006-01-06 11:10  micael

	* [r256] src/eigensolver.F90, src/states.F90,
	  src/wave_equations.F90, src/wave_equations_integrator.F90: *)
	  Scalar-relativistic equation is now working for the all-electron
	  calculations.

2006-01-04 15:51  micael

	* [r255] src/atom.F90, src/eigensolver.F90, src/hamann.F90,
	  src/mrpp.F90, src/mrpp_equations.F90, src/parser_symbols.F90,
	  src/ps_io.F90, src/states.F90, src/tm.F90, src/tm_equations.F90,
	  src/wave_equations.F90, src/wave_equations_derivs.F90,
	  src/wave_equations_integrator.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 15:18  micael

	* [r254] src/pp_data_convert.F90: *) Forgot to remove this file
	  some time ago.

2006-01-03 14:51  micael

	* [r253] src/ae_potentials.F90, src/atom.F90, src/eigensolver.F90,
	  src/hamann.F90, src/hartree.F90, src/kb.F90,
	  src/kb_potentials.F90, src/mesh.F90, src/mix.F90, src/mrpp.F90,
	  src/mrpp_equations.F90, src/potentials.F90, src/ps_atom.F90,
	  src/ps_io.F90, src/ps_potentials.F90, src/pseudostates.F90,
	  src/run_ape.F90, src/scf.F90, src/splines.F90, src/states.F90,
	  src/tm.F90, src/tm_equations.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  src/xc.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 14:33  micael

	* [r252] sample/Cd/Cd, sample/Na/Na, sample/Si/Si,
	  src/parser_symbols.F90, src/run_ape.F90,
	  testsuite/non_relativistic_systems/Li.test: *) Run modes should
	  now be "added" in the input file. Update sample input files
	  and tests accordingly.

2006-01-03 14:20  micael

	* [r251] src/kb.F90, src/pseudostates.F90, src/states.F90: *) APE
	  now computes the KB projectors for the non-relativistic case.

2005-12-07 18:08  fnog

	* [r250] src/ps_atom.F90, src/ps_io.F90, src/run_ape.F90,
	  src/xc.F90: ABINIT output + Core corrections in FHI output
	  format. There is still a
	  problem with the core charge density: normalization?

2005-12-05 11:34  micael

	* [r249] testsuite/non_relativistic_systems/Li.test,
	  testsuite/relativistic_systems,
	  testsuite/relativistic_systems/Cr.test: *) Added some new tests.

2005-11-23 15:29  micael

	* [r248] src/ps_io.F90: *) Bug fixed in the FHI format.

2005-11-21 15:42  micael

	* [r247] src/ape2xml.F90: *) This file should also go.

2005-11-21 15:37  micael

	* [r246] src/output.F90, src/ps_io.F90: I forgot to remove and add
	  the files.

2005-11-21 15:36  micael

	* [r245] 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 15:32  micael

	* [r244] src/atom.F90: *) Code now stops if someone tries to do
	  Relativistic-SDFT calculations.

2005-11-10 13:40  micael

	* [r243] src/output.F90: *) Added FHI pseudopotentials format.

2005-11-09 15:38  micael

	* [r242] src/Makefile.am, src/atom.F90, src/output.F90,
	  src/ps_atom.F90, src/run_ape.F90: *) pp_data_convert utility is
	  gone. For now, I moved it to the output module.

2005-11-08 09:07  micael

	* [r241] src/parser_symbols.F90: *) Removed some unused symbols and
	  added a new one.

2005-11-08 09:06  micael

	* [r240] doc/ape.texi: *) Small update to the manual.

2005-11-03 13:17  micael

	* [r239] sample/Cd, sample/Cd/Cd, sample/Si, sample/Si/Si: *) Added
	  some sample input files.

2005-11-03 11:07  micael

	* [r238] sample/Cu/Cu.ae, sample/Na/Na, sample/Ti/Ti.ae,
	  src/parser_symbols.F90: *) Added parser symbols for the
	  exchange-correlation functionals. Sample input files
	  updated accordingly.

2005-11-02 18:02  micael

	* [r237] src/hamann.F90, src/pseudostates.F90: *) APE now knows the
	  difference between the matching radius and the core radius.

2005-11-02 14:21  micael

	* [r236] 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 14:36  micael

	* [r235] src/hamann.F90: *) Bug fixed.

2005-10-30 16:51  micael

	* [r234] src/hamann.F90, src/states.F90, src/wave_equations.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 16:46  micael

	* [r233] src/pseudostates.F90: *) Bug fixed.

2005-10-30 13:13  micael

	* [r232] libxc/Makefile.am: *) Syncing with the latest version of
	  the libxc.

2005-10-28 14:19  micael

	* [r231] libxc/lda.c, libxc/lda_c_pw.c, libxc/util.h, libxc/xc.h,
	  libxc/xc_f.c: *) Syncing with the latest version of the libxc.

2005-08-29 08:32  micael

	* [r230] Makefile.am, configure.ac, libvxc, libxc,
	  libxc/Makefile.am, libxc/gga.c, libxc/gga_lb.c, libxc/gga_pbe.c,
	  libxc/lca.c, libxc/lca_lch.c, libxc/lca_omc.c, libxc/lda.c,
	  libxc/lda_c_amgb.c, libxc/lda_c_pw.c, libxc/lda_c_pz.c,
	  libxc/lda_c_vwn.c, libxc/lda_funcs.c, libxc/lda_x.c,
	  libxc/mgga.c, libxc/mgga_c_tpss.c, libxc/mgga_x_tpss.c,
	  libxc/test.c, libxc/util.c, libxc/util.h, libxc/xc.h,
	  libxc/xc_f.c, src/Makefile.am: *) 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 08:22  micael

	* [r229] Makefile.am, configure.ac, liboct_parser,
	  liboct_parser/Makefile.am, liboct_parser/grammar.c,
	  liboct_parser/grammar.y, liboct_parser/gsl_userdef.c,
	  liboct_parser/gsl_userdef.h, liboct_parser/liboct_parser.h,
	  liboct_parser/parse.c, liboct_parser/parse_exp.c,
	  liboct_parser/parser_f.c, liboct_parser/string_f.c,
	  liboct_parser/string_f.h, liboct_parser/symbols.c,
	  liboct_parser/symbols.h, libvxc/Makefile.am, src/Makefile.am,
	  src/ape.F90, src/liboct_parser.F90, src/pseudostates.F90,
	  src/states.F90, src/string_f.c, src/string_f.h: *) Include the
	  latest version of the liboct_parser. It will be distributed
	  with the source.

2005-08-29 08:17  micael

	* [r228] testsuite/non_relativistic_systems/Li.test: *) Bug fixed.

2005-08-29 08:13  micael

	* [r227] src/ae_potentials.F90, src/atom.F90, src/hamann.F90,
	  src/mrpp.F90, src/mrpp_equations.F90, src/potentials.F90,
	  src/pp_data_convert.F90, src/ps_potentials.F90, src/splines.F90,
	  src/states.F90, src/tm.F90, src/tm_equations.F90, src/xc.F90: *)
	  Removed elemental functions.

2005-07-20 17:44  micael

	* [r226] testsuite/ape-run_testsuite: *) Bug fixes.

2005-07-11 08:48  micael

	* [r225] src/states.F90: *) The ifort compiler did not like these
	  lines.

2005-07-11 08:48  micael

	* [r224] src/wave_equations_integrator.F90: *) Bug fixed: a couple
	  of lines disappeared nine months ago...

2005-07-10 15:51  micael

	* [r223] Makefile.am, configure.ac, share/HGH/Makefile.am,
	  share/Makefile.am: *) Testsuite and HGH potentials are now
	  installed in the share directory.

2005-07-08 19:18  micael

	* [r222] testsuite/Makefile.am: *) Small bug fix.

2005-07-08 19:12  micael

	* [r221] Makefile.am, configure.ac, testsuite,
	  testsuite/Makefile.am, testsuite/ape-run_regression_test.pl,
	  testsuite/ape-run_regression_test.pl.pod,
	  testsuite/ape-run_testsuite, testsuite/non_relativistic_systems,
	  testsuite/non_relativistic_systems/Li.test: *) New testsuite. I
	  took the testsuite from Octopus and adapted it.

2005-07-08 19:08  micael

	* [r220] doc/ape.texi: *) Small update to the manual.

2005-07-08 19:07  micael

	* [r219] src/messages.F90, src/scf.F90: *) Messages that go to a
	  file are now always writen.

2005-07-08 09:31  micael

	* [r218] src/ps_atom.F90, src/pseudostates.F90, src/states.F90: *)
	  Changed (again) the routines to get the default core radii.
	  *) Updated the pseudopotential information output.

2005-07-08 09:15  micael

	* [r217] src/ae_potentials.F90, src/eigensolver.F90,
	  src/ps_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 09:02  micael

	* [r216] src/hamann.F90: *) Added debug information to the hamann
	  routines.

2005-06-17 14:42  micael

	* [r215] src/hamann.F90, src/mrpp.F90, src/ps_atom.F90,
	  src/pseudostates.F90, src/run_ape.F90, src/states.F90,
	  src/tm.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 12:14  micael

	* [r214] sample/Cu/Cu.ae, sample/Cu/Cu.mrpp, sample/Cu/Cu.tm,
	  sample/Na/Na, sample/Ti/Ti.ae, sample/Ti/Ti.mrpp,
	  sample/Ti/Ti.tm: *) Updating sample input files.

2005-06-16 12:12  micael

	* [r213] src/Makefile.am, src/atom.F90, src/output.F90,
	  src/ps_atom.F90, src/run_ape.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 11:41  micael

	* [r212] src/atom.F90, src/output.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 11:18  micael

	* [r211] src/ae_potentials.F90, src/ape2xml.F90, src/atom.F90,
	  src/kb_potentials.F90, src/mesh.F90, src/output.F90,
	  src/potentials.F90, src/pp_data_convert.F90, src/ps_atom.F90,
	  src/ps_potentials.F90, src/pseudostates.F90, src/run_ape.F90,
	  src/states.F90, src/xc.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 14:31  micael

	* [r210] sample/Na, sample/Na/Na: *) New sample input file.

2005-06-15 12:56  micael

	* [r209] src/atom.F90, src/states.F90: *) Removed some duplicated
	  stuff related to the output.

2005-06-15 08:13  micael

	* [r208] src/pp_data_convert.F90, src/ps_atom.F90,
	  src/pseudostates.F90, src/states.F90, src/xc.F90: *) Implemented
	  non-linear core-corrections.

2005-06-07 15:08  micael

	* [r207] TODO: *) Update the TODO list.

2005-06-07 14:45  micael

	* [r206] 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.

2005-06-07 14:44  micael

	* [r205] 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 10:32  micael

	* [r204] src/Makefile.am, src/kb.F90, src/parser_symbols.F90,
	  src/ps_atom.F90, src/pseudostates.F90, src/run_ape.F90,
	  src/states.F90: *) New run mode to compute the KB energies and to
	  test the KB pseudopotential
	  for ghost states.

2005-06-06 08:23  micael

	* [r203] src/pp_data_convert.F90: *) Bug fixes.

2005-06-05 14:45  micael

	* [r202] 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 10:46  micael

	* [r201] 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 10:17  micael

	* [r200] src/Makefile.am: *) Bug fixed: I forgot to remove some
	  dependencies.

2005-06-03 10:14  micael

	* [r199] src/Makefile.am, src/ape2xml.F90, src/atom.F90,
	  src/atom_output.F90, src/output.F90, src/ps_atom.F90,
	  src/run_ape.F90: *) Broke module atom.F90 in two.

2005-05-23 11:15  micael

	* [r198] src/libvxc.F90, src/libxc.F90: *) Forgot to update one
	  file.
	  *) Removed file libvxc.F90 (I forgot to remove it during a
	  previous commit).

2005-05-23 11:10  micael

	* [r197] libvxc/Makefile.am, libvxc/config.h, libvxc/gga_lb.c,
	  libvxc/gga_pbe.c, libvxc/lca.c, libvxc/lca_lch.c,
	  libvxc/lca_omc.c, libvxc/lda.c, libvxc/lda_c_pw.c,
	  libvxc/lda_funcs.c, libvxc/lda_x.c, libvxc/mgga_c_tpss.c,
	  libvxc/mgga_x_tpss.c, libvxc/util.h, libvxc/xc.h, libvxc/xc_f.c,
	  src/xc.F90: *) Updating the libxc.

2005-05-20 10:43  micael

	* [r196] src/global.h: *) Forgot this file.

2005-05-20 10:38  micael

	* [r195] src/Makefile.am, src/ae_potentials.F90, src/ape.F90,
	  src/ape2xml.F90, src/atom.F90, src/eigensolver.F90,
	  src/gsl_interface_f.F90, src/hamann.F90, src/kb_potentials.F90,
	  src/libxc.F90, src/linalg.F90, src/mesh.F90, src/messages.F90,
	  src/mrpp.F90, src/mrpp_equations.F90, src/multiroots_f.F90,
	  src/potentials.F90, src/pp_data_convert.F90,
	  src/ps_potentials.F90, src/pseudostates.F90, src/run_ape.F90,
	  src/scf.F90, src/splines.F90, src/tm.F90, src/tm_equations.F90,
	  src/types.F90, src/wave_equations_derivs.F90,
	  src/wave_equations_integrator.F90, src/xc.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 14:10  micael

	* [r194] src/atom.F90, src/atom_output.F90, src/eigensolver.F90,
	  src/hamann.F90, src/mrpp.F90, src/mrpp_equations.F90,
	  src/potentials.F90, src/pp_data_convert.F90,
	  src/pseudostates.F90, src/run_ape.F90, src/scf.F90,
	  src/states.F90, src/tm.F90, src/tm_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.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 11:40  micael

	* [r193] src/Makefile.am: *) Bug fixed: the ape2xml linking options
	  and dependencies were wrong.

2005-03-14 11:01  micael

	* [r192] TODO: *) Added a TODO file.

2005-02-24 16:24  fnog

	* [r191] share, share/HGH, share/HGH/Ag.hgh, share/HGH/Ag_sc.hgh,
	  share/HGH/Al.hgh, share/HGH/Ar.hgh, share/HGH/As.hgh,
	  share/HGH/At.hgh, share/HGH/Au.hgh, share/HGH/Au_sc.hgh,
	  share/HGH/B.hgh, share/HGH/Ba.hgh, share/HGH/Ba_sc.hgh,
	  share/HGH/Be.hgh, share/HGH/Be_sc.hgh, share/HGH/Bi.hgh,
	  share/HGH/Br.hgh, share/HGH/C.hgh, share/HGH/Ca.hgh,
	  share/HGH/Ca_sc.hgh, share/HGH/Cd.hgh, share/HGH/Cd_sc.hgh,
	  share/HGH/Ce_sc.hgh, share/HGH/Cl.hgh, share/HGH/Co.hgh,
	  share/HGH/Co_sc.hgh, share/HGH/Cr.hgh, share/HGH/Cr_sc.hgh,
	  share/HGH/Cs.hgh, share/HGH/Cs_sc.hgh, share/HGH/Cu.hgh,
	  share/HGH/Cu_sc.hgh, share/HGH/Dy_sc.hgh, share/HGH/Er_sc.hgh,
	  share/HGH/Eu_sc.hgh, share/HGH/F.hgh, share/HGH/Fe.hgh,
	  share/HGH/Fe_sc.hgh, share/HGH/Ga.hgh, share/HGH/Ga_sc.hgh,
	  share/HGH/Gd_sc.hgh, share/HGH/Ge.hgh, share/HGH/H.hgh,
	  share/HGH/He.hgh, share/HGH/Hf_sc.hgh, share/HGH/Hg.hgh,
	  share/HGH/Hg_sc.hgh, share/HGH/Ho_sc.hgh, share/HGH/I.hgh,
	  share/HGH/In.hgh, share/HGH/In_sc.hgh, share/HGH/Ir.hgh,
	  share/HGH/Ir_sc.hgh, share/HGH/K.hgh, share/HGH/K_sc.hgh,
	  share/HGH/Kr.hgh, share/HGH/La_sc.hgh, share/HGH/Li.hgh,
	  share/HGH/Li_sc.hgh, share/HGH/Lu_sc.hgh, share/HGH/Makefile.am,
	  share/HGH/Mg.hgh, share/HGH/Mg_sc.hgh, share/HGH/Mn.hgh,
	  share/HGH/Mn_sc.hgh, share/HGH/Mo.hgh, share/HGH/Mo_sc.hgh,
	  share/HGH/N.hgh, share/HGH/Na.hgh, share/HGH/Na_sc.hgh,
	  share/HGH/Nb.hgh, share/HGH/Nb_sc.hgh, share/HGH/Nd_sc.hgh,
	  share/HGH/Ne.hgh, share/HGH/Ni.hgh, share/HGH/Ni_sc.hgh,
	  share/HGH/O.hgh, share/HGH/Os.hgh, share/HGH/Os_sc.hgh,
	  share/HGH/P.hgh, share/HGH/Pb.hgh, share/HGH/Pd.hgh,
	  share/HGH/Pd_sc.hgh, share/HGH/Pm_sc.hgh, share/HGH/Po.hgh,
	  share/HGH/Pr_sc.hgh, share/HGH/Pt.hgh, share/HGH/Pt_sc.hgh,
	  share/HGH/Rb.hgh, share/HGH/Rb_sc.hgh, share/HGH/Re.hgh,
	  share/HGH/Re_sc.hgh, share/HGH/Rh.hgh, share/HGH/Rh_sc.hgh,
	  share/HGH/Rn.hgh, share/HGH/Ru.hgh, share/HGH/Ru_sc.hgh,
	  share/HGH/S.hgh, share/HGH/Sb.hgh, share/HGH/Sc.hgh,
	  share/HGH/Sc_sc.hgh, share/HGH/Se.hgh, share/HGH/Si.hgh,
	  share/HGH/Sm_sc.hgh, share/HGH/Sn.hgh, share/HGH/Sr.hgh,
	  share/HGH/Sr_sc.hgh, share/HGH/Ta.hgh, share/HGH/Ta_sc.hgh,
	  share/HGH/Tb_sc.hgh, share/HGH/Tc.hgh, share/HGH/Tc_sc.hgh,
	  share/HGH/Te.hgh, share/HGH/Ti.hgh, share/HGH/Ti_sc.hgh,
	  share/HGH/Tl.hgh, share/HGH/Tl_sc.hgh, share/HGH/Tm_sc.hgh,
	  share/HGH/V.hgh, share/HGH/V_sc.hgh, share/HGH/W.hgh,
	  share/HGH/W_sc.hgh, share/HGH/Xe.hgh, share/HGH/Y.hgh,
	  share/HGH/Y_sc.hgh, share/HGH/Yb_sc.hgh, share/HGH/Zn.hgh,
	  share/HGH/Zn_sc.hgh, share/HGH/Zr.hgh, share/HGH/Zr_sc.hgh,
	  share/HGH/configurations: FNOG: HGH PP parameters added to the
	  share directory

2005-02-24 15:36  fnog

	* [r190] NEWS: FNOG: Test

2005-02-24 15:29  fnog

	* [r189] NEWS: FNOG: Announcement of the mailing lists

2005-02-24 12:50  fnog

	* [r188] AUTHORS, src/Makefile.am: FNOG: Insert ape2xml project in
	  Makefile

2005-02-24 12:44  fnog

	* [r187] src/ape2xml.F90: FNOG: Start of the XML output converter
	  (really!)

2005-02-24 12:41  fnog

	* [r186] src/ape2xml.F90: FNOG: Start of the XML output converter

2005-01-21 17:31  micael

	* [r185] libvxc/Makefile.am, libvxc/config.h, libvxc/double.F90,
	  libvxc/gga.F90, libvxc/gga.c, libvxc/gga_c.F90, libvxc/gga_lb.c,
	  libvxc/gga_pbe.c, libvxc/gga_x.F90, libvxc/lda.F90, libvxc/lda.c,
	  libvxc/lda_c.F90, libvxc/lda_c_amgb.c, libvxc/lda_c_pw.c,
	  libvxc/lda_c_pz.c, libvxc/lda_c_vwn.c, libvxc/lda_funcs.c,
	  libvxc/lda_x.F90, libvxc/lda_x.c, libvxc/mgga.c,
	  libvxc/mgga_c_tpss.c, libvxc/mgga_x_tpss.c, libvxc/single.F90,
	  libvxc/undef.F90, libvxc/util.c, libvxc/util.h, libvxc/xc.h,
	  libvxc/xc_f.c, src/Makefile.am, src/atom.F90, src/libxc.F90,
	  src/potentials.F90, src/xc.F90: *) APE now uses the XC library
	  writen by M. Marques.

2004-11-16 13:22  micael

	* [r184] src/mrpp_equations.F90, src/tm_equations.F90: *) Changes
	  to make multiroots solver more stable and to allow compiling the
	  code
	  with some older compilers.
	  *) MRPP scheme seems to be working.

2004-11-16 13:20  micael

	* [r183] Makefile.am: *) Updated extra files to make the
	  distribution.

2004-11-16 13:14  micael

	* [r182] src/Makefile.am, src/mrpp.F90, src/multiroots_c.c,
	  src/multiroots_f.F90, src/tm.F90: *) 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 18:09  micael

	* [r181] src/gsl_interface_c.c, src/gsl_interface_f.F90,
	  src/linalg.F90, src/mrpp.F90, src/multiroots_c.c,
	  src/multiroots_f.F90, src/pseudostates.F90, src/tm.F90: *)
	  Rewrote the TM and MRPP modules. TM is now much faster. MRPP
	  seems to be
	  working.

2004-11-11 11:34  micael

	* [r180] src/output.F90: *) Changed the default title.

2004-11-11 11:05  micael

	* [r179] sample/Cu, sample/Cu/Cu.ae, sample/Cu/Cu.mrpp,
	  sample/Cu/Cu.tm: *) New sample files for Copper.

2004-11-09 12:49  micael

	* [r178] src/eigensolver.F90, src/wave_equations_integrator.F90: *)
	  Bug fixes.

2004-11-09 11:07  micael

	* [r177] src/eigensolver.F90, src/potentials.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 10:41  micael

	* [r176] src/pseudostates.F90: *) Bug fixed.

2004-11-09 10:36  micael

	* [r175] src/eigensolver.F90: *) Merged some routines.

2004-11-09 10:19  micael

	* [r174] src/wave_equations.F90, src/wave_equations_derivs.F90,
	  src/wave_equations_integrator.F90: *) Merged some routines.

2004-11-04 16:45  micael

	* [r173] src/eigensolver.F90, src/mrpp.F90, src/scf.F90,
	  src/states.F90: *) eigensolver_type and eigensolver_init are
	  gone.

2004-11-04 16:22  micael

	* [r172] sample, sample/Ti, sample/Ti/Ti.ae, sample/Ti/Ti.mrpp,
	  sample/Ti/Ti.tm: *) Added sample input files to generato both
	  Troullier-Martins and MRPP
	  pseudopotentials for Titanium.

2004-11-04 16:18  micael

	* [r171] src/atom.F90, src/eigensolver.F90, src/mrpp.F90,
	  src/potentials.F90, src/pseudostates.F90, src/states.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 12:23  micael

	* [r170] src/pseudostates.F90: *) Bug fixed.

2004-11-03 12:17  micael

	* [r169] 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 11:56  micael

	* [r168] src/pseudostates.F90, src/states.F90: *) Rewrote the
	  ps_orbitals_init routine.
	  *) There is now a "label" variable in the orbital_type data type.

2004-11-02 16:24  micael

	* [r167] src/atom_output.F90, src/pseudostates.F90, src/states.F90,
	  src/wave_equations.F90: *) Simplified the orbitals labels and the
	  output filenames.

2004-11-02 15:38  micael

	* [r166] src/scf.F90: *) Changed the labels.
	  *) Changed the way the unoccupied levels are dealt in the SCF
	  cycle.

2004-11-02 15:37  micael

	* [r165] src/states.F90, src/wave_equations.F90: *) Changed the
	  labels.
	  *) Changed the way the unoccupied levels are dealt in the SCF
	  cycle.

2004-11-02 14:58  micael

	* [r164] src/pseudostates.F90: *) Bug fixed: not all memory was
	  deallocated in routine pseudostates_generation

2004-11-02 10:36  micael

	* [r163] src/atom.F90: *) Changed the name of routine
	  ps_atom_solve.

2004-11-02 10:08  micael

	* [r162] src/pseudostates.F90: Bug fixed: valence and semi-core
	  states had the wrong index.

2004-11-02 10:05  micael

	* [r161] src/run_ape.F90: *) Made sure the "exit" instruction is
	  always the last to be executed.

2004-10-29 17:03  micael

	* [r160] src/Makefile.am, src/mrpp.F90, src/multiroots_c.c,
	  src/multiroots_f.F90, src/tm.F90: *) There is now a module to use
	  the multiroots solver from GSL.
	  *) TM scheme now uses the multiroots solver from GSL.

2004-10-29 11:04  micael

	* [r159] src/odeint.c: *) Header was missing.

2004-10-29 10:56  micael

	* [r158] src/tm.F90: *) Removed the debug calls "*_sub" to two
	  routines in order to make the debug output
	  easier to read.

2004-10-29 10:55  micael

	* [r157] src/scf.F90: *) The number of the current iteration is now
	  printed at the same time than the eigenvalues.

2004-10-29 10:52  micael

	* [r156] src/eigensolver.F90: *) Changed eigensolver subroutines to
	  functions.

2004-10-28 13:58  micael

	* [r155] src/odeint.c, src/potentials.F90,
	  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 10:52  micael

	* [r154] configure.ac, src/Makefile.am, src/messages.F90: *) Now
	  debug mode is a compile mode.

2004-10-27 15:49  micael

	* [r153] src/Makefile.am, src/atom.F90, src/atom_output.F90,
	  src/eigensolver.F90, src/hamann.F90, src/io.F90,
	  src/messages.F90, src/mrpp.F90, src/output.F90,
	  src/potentials.F90, src/pp_data_convert.F90,
	  src/pseudostates.F90, src/run_ape.F90, src/scf.F90,
	  src/states.F90, src/tm.F90, src/utilities_c.c,
	  src/utilities_f.F90, src/wave_equations.F90, src/xc.F90: *) New
	  debug mode.

2004-10-27 11:50  micael

	* [r152] src/eigensolver.F90, src/mrpp.F90, src/states.F90,
	  src/tm.F90, src/wave_equations.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 10:51  micael

	* [r151] src/hamann.F90, src/mrpp.F90, src/pseudostates.F90,
	  src/states.F90, src/tm.F90: *) Changed the name and the arguments
	  order in the PPs generation routines.
	  *) More work to implement the MRPP scheme.

2004-10-26 09:51  micael

	* [r150] src/pp_data_convert.F90: *) APE now prints some nice
	  information in the second line of the Octopus format.

2004-10-22 15:22  micael

	* [r149] src/atom.F90, src/pp_data_convert.F90,
	  src/pseudostates.F90, src/states.F90, src/tm.F90,
	  src/wave_equations.F90: *) Some changes to make the code compile
	  with the NAG compiler.
	  *) Removed some unused variables.

2004-10-22 12:01  micael

	* [r148] 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 11:49  micael

	* [r147] 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 21:08  micael

	* [r146] src/pp_data_convert.F90, src/states.F90: *) Bug fixed:
	  there were a couple of bugs in the Octopus PP format related
	  to the relativistic PPs.

2004-10-21 18:25  micael

	* [r145] src/hamann.F90, src/states.F90, src/wave_equations.F90: *)
	  Undone some changes I had introduced before, because there were
	  of no
	  use and could lead to some errors.

2004-10-21 16:12  micael

	* [r144] Makefile.am, configure.ac, src/pp_data_convert.F90: *) Now
	  the configure script will only detect liboct_parser version 1.1.

2004-10-21 15:26  micael

	* [r143] doc/ape.texi: *) More updates to the manual.

2004-10-21 13:57  micael

	* [r142] src/parser_symbols.F90: *) Changed a symbol.

2004-10-21 13:56  micael

	* [r141] doc/ape.texi: *) Uptates to the manual.

2004-10-21 10:14  micael

	* [r140] src/atom.F90, src/parser_symbols.F90,
	  src/pp_data_convert.F90, src/pseudostates.F90, src/states.F90: *)
	  Changed the name of some variables.

2004-10-20 15:40  micael

	* [r139] doc/ape.texi: *) Some updates to the manual. Still much to
	  do.

2004-10-20 15:39  micael

	* [r138] sample: *) Changed the name of the sample input file and
	  added a new one for gold.

2004-10-20 14:35  micael

	* [r137] src/atom.F90, src/atom_output.F90, src/mesh.F90,
	  src/parser_symbols.F90, src/units.F90: *) Parser symbols for
	  MeshType
	  *) Some small changes to the messages.

2004-10-20 11:29  micael

	* [r136] 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 10:59  micael

	* [r135] src/potentials.F90, src/wave_equations_integrator.F90: *)
	  Just correcting some message errors.

2004-10-20 10:18  micael

	* [r134] src/states.F90: *) Deleted routine orbitals_get_wf.

2004-10-20 08:41  micael

	* [r133] src/atom.F90, src/states.F90: *) Changed the format of the
	  Orbitals block.

2004-10-19 11:09  micael

	* [r132] src/atom.F90, src/pp_data_convert.F90,
	  src/pseudostates.F90, src/tm.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 16:55  micael

	* [r131] src/atom_output.F90, src/pseudostates.F90, src/states.F90:
	  *) Pseudo-wavefunctions are now printed in their own files.

2004-10-18 16:06  micael

	* [r130] src/pseudostates.F90, src/states.F90: *) Spin polarized
	  pseudopotentials are now converted to non spin-polarized
	  pseudopotentials so that the core polarization is zero.

2004-10-18 15:38  micael

	* [r129] src/tm.F90: *) Forgot to remove these "debug" lines...

2004-10-18 15:37  micael

	* [r128] src/atom.F90, src/parser_symbols.F90,
	  src/pp_data_convert.F90, src/pseudostates.F90, src/states.F90,
	  src/tm.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 15:00  micael

	* [r127] src/hamann.F90, src/states.F90, src/wave_equations.F90,
	  src/wave_equations_integrator.F90: *) Hamman scheme now works
	  with Dirac equation. At least it should...

2004-10-15 14:59  micael

	* [r126] src/tm.F90: *) Removed fp. The wavefunction derivative is
	  now stored in g.

2004-10-15 14:21  micael

	* [r125] src/eigensolver.F90, src/hamann.F90, src/states.F90,
	  src/tm.F90, src/wave_equations.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 10:11  micael

	* [r124] src/eigensolver.F90, src/hamann.F90, src/mrpp.F90,
	  src/tm.F90, src/wave_equations.F90: *) Created routines in
	  wave_equations module to choose the appropriate wave equation to
	  use.

2004-10-15 09:45  micael

	* [r123] src/atom_output.F90, src/states.F90: *) Removed another
	  "wave_eq" argument from a routine.

2004-10-15 09:42  micael

	* [r122] src/pp_data_convert.F90, src/pseudostates.F90,
	  src/states.F90: *) Orbital variable in pseudostate_type is now an
	  array. I had to change some
	  routines and to create new ones.

2004-10-14 11:15  micael

	* [r121] src/atom.F90, src/atom_output.F90, src/scf.F90,
	  src/states.F90: *) Removed the use of the "wave_eq" variable from
	  some routines.

2004-10-14 10:41  micael

	* [r120] src/states.F90: *) Bug fixed: display of the wavefunctions
	  info was not working properly.

2004-10-14 10:30  micael

	* [r119] src/Makefile.am: *) Bug fixed: some dependencies were
	  wrong.

2004-10-14 10:22  micael

	* [r118] sample/inp.ape, src/Makefile.am, src/ape.F90,
	  src/atom.F90, src/atom_output.F90, src/eigensolver.F90,
	  src/liboct_parser.F90, src/mix.F90, src/parser_symbols.F90,
	  src/pp_data_convert.F90, src/pseudostates.F90, src/run_ape.F90,
	  src/scf.F90, src/states.F90, src/tm.F90,
	  src/wave_equations_integrator.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 13:25  micael

	* [r117] src/pp_data_convert.F90, src/pseudostates.F90,
	  src/states.F90, src/wave_equations_integrator.F90, src/xc.F90: *)
	  Bug fixes to make the code compile and run with the NAG compiler.

2004-09-30 11:10  micael

	* [r116] configure.ac: *) Changed version number to 0.6

2004-09-29 18:03  micael

	* [r115] src/potentials.F90, src/pseudostates.F90: *) Bug fixed:
	  unscreening of spin-polarized pseudopotentials was wrong.

2004-09-29 17:45  micael

	* [r114] 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 13:21  micael

	* [r113] src/pp_data_convert.F90: *) Bug fixed: valence charge was
	  not writen properly.

2004-09-29 13:01  micael

	* [r112] src/wave_equations.F90: *) Bug fixed: name of files when
	  having spin-polarized calculations was wrong.

2004-09-22 20:18  micael

	* [r111] src/mesh.F90: *) mesh_output_params now writes the mesh
	  parameters "a" and "b".

2004-09-22 12:52  micael

	* [r110] sample/inp.ape, src/atom.F90, src/atom_output.F90,
	  src/mesh.F90, src/pp_data_convert.F90, src/states.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 15:50  micael

	* [r109] sample/inp.ape: *) I changed this file by mistake.

2004-09-21 15:46  micael

	* [r108] sample/inp.ape, src/Makefile.am, src/atom.F90,
	  src/atom_output.F90, src/pp_data_convert.F90,
	  src/pseudostates.F90, src/scf.F90, src/states.F90,
	  src/states_output.F90, src/wave_equations.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 16:22  micael

	* [r107] src/ape.F90: *) Some cosmetics...

2004-09-14 15:59  micael

	* [r106] src/Makefile.am, src/ape.F90, src/atom.F90,
	  src/output.F90, src/run_ape.F90: *) New way of dealing with the
	  different calculation modes.
	  *) Started to add things needed to the pseudopotentials tests.

2004-09-14 11:46  micael

	* [r105] src/pp_data_convert.F90: *) Of course, I forgot to add a
	  file...

2004-09-14 11:30  micael

	* [r104] sample/inp.ape, src/Makefile.am, src/atom.F90,
	  src/atom_output.F90, src/mesh.F90, src/messages.F90,
	  src/output.F90, src/splines.F90, src/states.F90, src/tm.F90,
	  src/units.F90, src/wave_equations.F90, src/xc.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 19:43  micael

	* [r103] src/atom.F90, src/states.F90, src/tm.F90,
	  src/wave_equations.F90: *) Bugs fixes.

2004-08-24 13:19  micael

	* [r102] configure.ac, src/Makefile.am, src/atom_output.F90,
	  src/output.F90, src/string_f.c, src/string_f.h, src/tm.F90,
	  src/utilities.F90, src/utilities_c.c, src/utilities_f.F90: *) 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 19:29  micael

	* [r101] src/mrpp.F90: *) I forgot this file...

2004-08-22 19:26  micael

	* [r100] Makefile.am, acinclude.m4, build/acx.m4, configure.ac,
	  doc/ape.texi, sample/inp.ape, src/Makefile.am, src/ape.F90,
	  src/atom.F90, src/atom_output.F90, src/eigensolver.F90,
	  src/gsl_interface_c.c, src/gsl_interface_f.F90, src/hamann.F90,
	  src/hartree.F90, src/liboct_parser.F90, src/libvxc.F90,
	  src/linalg.F90, src/mesh.F90, src/messages.F90, src/mix.F90,
	  src/odeint.c, src/orbitals.F90, src/output.F90,
	  src/potentials.F90, src/scf.F90, src/splines.F90, src/states.F90,
	  src/states_output.F90, src/tm.F90, src/types.F90, src/units.F90,
	  src/utilities.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  src/xc.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 18:08  micael

	* [r99] src/atom.F90, src/hamann.F90, src/orbitals.F90, src/tm.F90:
	  *) Several bug fixes: Troulier-Martins pseudopotentials and
	  unscreening now works.

2004-07-09 19:32  micael

	* [r98] src/orbitals.F90: *) Missing use statement.

2004-07-09 19:30  micael

	* [r97] src/Makefile.am, src/atom.F90, src/orbitals.F90,
	  src/potentials.F90: *) I believe unscreening is now working.

2004-07-09 18:43  micael

	* [r96] src/atom.F90, src/orbitals.F90, src/tm.F90: *) Severall bug
	  fixes. I introduced them during last commit.

2004-07-09 18:18  micael

	* [r95] src/atom.F90, src/hamann.F90, src/orbitals.F90, src/tm.F90:
	  *) Simplified TM routine.
	  *) Started to implement the unscreening of the PPs.

2004-07-08 13:11  micael

	* [r94] sample/inp.ape, src/orbitals.F90, src/tm.F90: *) TM
	  pseudo-potentials are now working!

2004-07-07 12:43  micael

	* [r93] src/linalg.F90: *) Bug fixed.

2004-07-05 17:39  micael

	* [r92] sample/inp.ape, src/atom.F90, src/hamann.F90, src/mesh.F90,
	  src/orbitals.F90, src/potentials.F90, src/tm.F90, src/types.F90,
	  src/wave_equations.F90, src/xc.F90: *) Lots of bug fixes.
	  Pseudopotentials calculations only mode was broken.

2004-07-05 15:02  micael

	* [r91] src/atom.F90: *) Some bugs fixed. Potential was initialized
	  twice in routine atom_init.
	  Some intent statements were not OK.

2004-07-05 14:28  micael

	* [r90] src/atom.F90: *) Bug fixed: in routine read_atom_data
	  argument atm had and intent(out)
	  atribute instead of intent(inout).

2004-07-02 13:52  micael

	* [r89] doc/ape.texi: *) Updated the XC functional options in the
	  manual.

2004-07-02 13:35  micael

	* [r88] libvxc/gga_x.F90, sample/inp.ape, src/atom.F90,
	  src/mix.F90, src/potentials.F90, src/scf.F90, src/xc.F90: *)
	  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 11:30  micael

	* [r87] src/atom.F90, src/xc.F90: *) Chnaged the xc functionnals
	  input options. Now, instead of integer the user
	  has to set a string.

2004-06-21 11:17  micael

	* [r86] src/mesh.F90: *) I forgot to add this file...

2004-06-17 17:24  micael

	* [r85] src/atom.F90, src/hartree.F90, src/orbitals.F90,
	  src/potentials.F90, src/scf.F90, src/xc.F90: *) Changed the way
	  the density is stored.

2004-06-17 16:33  micael

	* [r84] src/potentials.F90: *) Uncommented some code that was not
	  working with previous versions of some compilers.

2004-06-17 15:21  micael

	* [r83] src/Makefile.am, src/atom.F90, src/eigensolver.F90,
	  src/hamann.F90, src/hartree.F90, src/orbitals.F90,
	  src/potentials.F90, src/scf.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/xc.F90: *) New mesh structure.
	  *) Some changes to make the use of pointers safer.

2004-06-16 16:47  micael

	* [r82] src/potentials.F90: *) Bug fixed: the assigment overload
	  was not available outside the
	  module.

2004-06-16 16:17  micael

	* [r81] libvxc/gga_c.F90, libvxc/gga_x.F90, libvxc/lda_c.F90,
	  libvxc/lda_x.F90, src/atom.F90, src/eigensolver.F90,
	  src/hamann.F90, src/hartree.F90, src/liboct_parser.F90,
	  src/mix.F90, src/orbitals.F90, src/output.F90,
	  src/potentials.F90, src/scf.F90, src/tm.F90, src/types.F90,
	  src/units.F90, src/utilities.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90, src/wave_equations_integrator.F90,
	  src/xc.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 17:00  micael

	* [r80] libvxc/gga_x.F90: *) Bug fixed.

2004-06-14 14:16  micael

	* [r79] Makefile.am, libvxc/lda_c.F90, libvxc/lda_x.F90,
	  sample/inp.ape, src/Makefile.am, src/atom.F90, src/libvxc.F90,
	  src/potentials.F90, src/xc.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 12:16  micael

	* [r78] AUTHORS: *) Small bug.

2004-06-13 12:11  micael

	* [r77] autogen.sh: *) The script is no longer necessary. Instead
	  use autoreconf -i.

2004-06-13 12:09  micael

	* [r76] build/acx.m4, configure.ac: *) Some changes to the build
	  system. Now APE requires automake 1.8.

2004-06-13 11:51  micael

	* [r75] libvxc/Makefile.am, libvxc/double.F90, libvxc/gga.F90,
	  libvxc/gga_c.F90, libvxc/gga_x.F90, libvxc/lda.F90,
	  libvxc/lda_c.F90, libvxc/lda_inc.F90, libvxc/lda_x.F90,
	  libvxc/single.F90: *) 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 09:33  micael

	* [r74] libvxc/double.F90, libvxc/lda_inc.F90, libvxc/single.F90,
	  libvxc/undef.F90: *) Some changes to avoid numerical problems.

2004-06-01 10:38  micael

	* [r73] Makefile.am, configure.ac, libvxc, libvxc/Makefile.am,
	  libvxc/double.F90, libvxc/lda.F90, libvxc/lda_inc.F90,
	  libvxc/single.F90, libvxc/undef.F90, src/Makefile.am, src/xc.F90:
	  *) The exchange and correlation functionals have now their own
	  library.

2004-05-14 16:50  micael

	* [r72] README: *) Since now there is a manual, this file should
	  lead to it.

2004-05-14 16:49  micael

	* [r71] 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 16:39  micael

	* [r70] doc/ape.texi: *) First draft of the APE manual.

2004-05-14 16:36  micael

	* [r69] src/output.F90: *) Changed (again) the default values for
	  the output options.

2004-05-14 16:29  micael

	* [r68] src/atom.F90, src/scf.F90,
	  src/wave_equations_integrator.F90: *) Changed some messages
	  because the lines were too big.

2004-05-14 16:05  micael

	* [r67] sample/inp.ape, src/output.F90: *) Changed the name of some
	  output options.

2004-05-14 16:02  micael

	* [r66] src/wave_equations_integrator.F90: *) Small change to speed
	  up the code.

2004-05-14 14:51  micael

	* [r65] src/eigensolver.F90: *) EingenSolverTolerance now takes
	  into account the input units.

2004-05-13 18:48  micael

	* [r64] src/atom.F90: *) Nuclear charge was printed with a minus
	  sign...

2004-05-13 18:28  micael

	* [r63] src/Makefile.am, src/atom.F90, src/mesh_generation.F90,
	  src/orbitals.F90, src/output.F90: *) Simplified the mesh
	  generation.

2004-05-13 18:04  micael

	* [r62] sample/inp.ape, src/orbitals.F90: *) Fixed some output
	  messages.

2004-05-13 17:06  micael

	* [r61] AUTHORS: *) Small change.

2004-05-13 17:02  micael

	* [r60] src/mix.F90, src/wave_equations_integrator.F90, src/xc.F90:
	  *) Changed some default values.

2004-05-13 16:47  micael

	* [r59] src/eigensolver.F90: *) Bug fixed: EigenSolverTolerance
	  default value was zero.

2004-05-13 16:41  micael

	* [r58] src/ape.F90, src/output.F90: *) Option OutputAll is gone.

2004-05-13 14:52  micael

	* [r57] sample/inp.ape, src/atom.F90, src/orbitals.F90,
	  src/potentials.F90, src/scf.F90, src/units.F90: *) Output and
	  input units are now working.

2004-05-11 17:37  micael

	* [r56] src/scf.F90: *) Changed the default value of the maximum
	  number of iterations.

2004-05-11 17:35  micael

	* [r55] src/scf.F90: *) Changed the default values of the
	  convergence parameters.

2004-05-11 17:31  micael

	* [r54] src/ape.F90: *) Output is now initialized after the SCF
	  cycle.

2004-05-11 12:53  micael

	* [r53] Makefile.am, configure.ac, doc, doc/Makefile.am: *) Added a
	  new "doc" directory. Soon I will commit a fisrt draft of the APE
	  Manual.

2004-05-11 12:48  micael

	* [r52] src/mix.F90: *) Changed some default values.

2004-04-28 18:29  micael

	* [r51] src/ape.F90, src/atom.F90, src/eigensolver.F90,
	  src/hamann.F90, src/hartree.F90, src/messages.F90,
	  src/orbitals.F90, src/potentials.F90, src/scf.F90,
	  src/splines.F90, src/tm.F90, src/wave_equations.F90,
	  src/wave_equations_derivs.F90: *) Just some some indentation...

2004-04-28 14:38  micael

	* [r50] src/orbitals.F90: *) BUg fixed: array dimension was wrong.

2004-02-05 19:10  micael

	* [r48] sample/inp.ape, src/atom.F90, src/hamann.F90,
	  src/orbitals.F90, src/output.F90, src/potentials.F90, src/tm.F90:
	  *) Fixed some stuff in the hamman scheme.
	  *) Small changes in other places.

2004-02-05 10:40  micael

	* [r47] 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 09:16  micael

	* [r46] sample/inp.ape, src/atom.F90, src/orbitals.F90: *) It is
	  now possible to include rare gases in the orbitals data block.

2004-02-04 10:06  micael

	* [r45] sample/inp.ape, src/atom.F90, src/orbitals.F90,
	  src/output.F90: *) 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 13:53  micael

	* [r44] configure.ac, src/Makefile.am, src/ape.F90, src/atom.F90,
	  src/eigensolver.F90, src/hamann.F90, src/orbitals.F90,
	  src/scf.F90, src/tm.F90, src/wave_equations.F90,
	  src/wave_equations_integrator.F90: *) Some compilers required
	  these changes.

2004-02-03 11:59  micael

	* [r43] src/ape.F90, src/utilities.F90: *) Version number printed
	  by the program is consitent with autoconf version.

2004-02-03 11:35  micael

	* [r42] acinclude.m4, build/acx.m4, build/fortran90.m4,
	  configure.ac, src/Makefile.am, src/gsl_interface_c.c,
	  src/odeint.c: *) We now use the Autoconf support for Fortran
	  90/95.

2004-02-02 19:05  micael

	* [r41] acinclude.m4: *) Added headers to almost all the files.

2004-02-02 19:04  micael

	* [r40] AUTHORS, Makefile.am, autogen.sh, build/acx.m4,
	  build/fortran90.m4, configure.ac, src/Makefile.am, src/ape.F90,
	  src/atom.F90, src/eigensolver.F90, src/gsl_interface_c.c,
	  src/gsl_interface_f.F90, src/hamann.F90, src/hartree.F90,
	  src/liboct_parser.F90, src/linalg.F90, src/mesh_generation.F90,
	  src/messages.F90, src/mix.F90, src/output.F90,
	  src/potentials.F90, src/scf.F90, src/splines.F90, src/tm.F90,
	  src/types.F90, src/units.F90, src/utilities.F90,
	  src/wave_equations.F90, src/wave_equations_derivs.F90,
	  src/wave_equations_integrator.F90, src/xc.F90: *) Added headers
	  to almost all the files.

2004-02-02 18:34  micael

	* [r39] Makefile.am, configure.ac, src/Makefile.am, src/ape.F90,
	  src/ape.f90, src/atom.F90, src/atom.f90, src/eigensolver.F90,
	  src/eigensolver.f90, src/gsl_interface_f.F90,
	  src/gsl_interface_f.f90, src/hamann.F90, src/hamann.f90,
	  src/hartree.F90, src/hartree.f90, src/liboct_parser.F90,
	  src/liboct_parser.f90, src/linalg.F90, src/linalg.f90,
	  src/mesh_generation.F90, src/mesh_generation.f90,
	  src/messages.F90, src/messages.f90, src/mix.F90, src/mix.f90,
	  src/orbitals.F90, src/orbitals.f90, src/output.F90,
	  src/output.f90, src/potentials.F90, src/potentials.f90,
	  src/scf.F90, src/scf.f90, src/splines.F90, src/splines.f90,
	  src/tm.F90, src/tm.f90, src/types.F90, src/types.f90,
	  src/units.F90, src/units.f90, src/utilities.F90,
	  src/utilities.f90, src/wave_equations.F90,
	  src/wave_equations.f90, src/wave_equations_derivs.F90,
	  src/wave_equations_derivs.f90, src/wave_equations_integrator.F90,
	  src/wave_equations_integrator.f90, src/xc.F90, src/xc.f90: *)
	  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 14:20  micael

	* [r38] src/Makefile.am: *) Bug fixed. The name of a file was
	  incorrect.

2004-02-02 14:09  micael

	* [r37] src/atom.f90: *) Small bug fixed related to the default
	  name of the AtomDataFile.

2004-02-02 13:02  micael

	* [r36] 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 12:38  micael

	* [r35] Makefile, configure.ac, sample/inp.ape, src/Makefile.am: *)
	  New build system is now working!

2004-02-01 16:11  micael

	* [r34] src/hartree.f90, src/xc.f90: *) Some changes needed to make
	  the code compile with some diferent compilers.

2004-02-01 16:06  micael

	* [r33] src/mix.f90: +) Bug fixed: intent(out) atribute missing.

2004-02-01 16:03  micael

	* [r32] src/mesh_generation.f90: *) Some changes needed to make the
	  code compile with some diferent compilers.

2004-02-01 15:58  micael

	* [r31] src/splines.f90: *) Some changes needed to make the code
	  compile with some diferent compilers.

2004-01-31 14:49  micael

	* [r30] src/odeint.c: *) Bug fixed. There was some c stuff wrong.

2004-01-31 14:46  micael

	* [r29] autogen.sh: *) Forgot to commit this file for the new build
	  system.

2004-01-31 14:44  micael

	* [r28] Makefile: *) Updated the Makefile because some filenames
	  have changed recently.

2004-01-31 14:41  micael

	* [r27] build, build/acx.m4, build/fortran90.m4: *) Some files that
	  were missing.

2004-01-31 14:40  micael

	* [r26] src/tm.f90: *) Removed call to LAPACK to allow compilation
	  with the autotools.

2004-01-31 14:37  micael

	* [r25] AUTHORS, ChangeLog, Makefile.am, NEWS, README,
	  acinclude.m4, configure.ac, src/Makefile.am, src/gsl_interface.c,
	  src/gsl_interface.f90, src/gsl_interface_c.c,
	  src/gsl_interface_f.f90: *) New build system. It is *not* working
	  yet.

2004-01-12 11:11  micael

	* [r24] Makefile, parser, src/ape.f90, src/atom.f90,
	  src/eigensolver.f90, src/liboct_parser.f90, src/messages.f90,
	  src/mix.f90, src/orbitals.f90, src/output.f90, src/scf.f90,
	  src/units.f90, src/wave_equations_integrator.f90, src/xc.f90: *)
	  The parser is no longer part of the APE source. Instead it uses
	  the oct_parser package.

2004-01-10 15:41  micael

	* [r23] Makefile, sample/inp.ape, sample/input.dat, src/ape.f90,
	  src/messages.f90, src/output.f90: *) Changed the name the input
	  file.
	  *) Changed the names of some output files.
	  *) Some other minor changes.

2004-01-09 10:52  micael

	* [r22] src/hamann.f90: *) Bug fix. USE statement missing.

2004-01-05 23:38  micael

	* [r21] sample/input.dat, src/atom.f90, src/hamann.f90,
	  src/orbitals.f90, src/output.f90, src/wave_equations.f90: *)
	  Hamann pseudopotential generation scheme is working. Needs some
	  testing now...
	  *) Pseudopotential output fixed

2004-01-04 21:37  micael

	* [r20] Makefile, sample/input.dat, src/ape.f90, src/atom.f90,
	  src/eigensolver.f90, src/gsl_interface.c, src/gsl_interface.f90,
	  src/gsl_utilities.f90, src/hamann.f90, src/hartree.f90,
	  src/linalg.f90, src/mix.f90, src/orbitals.f90, src/output.f90,
	  src/potentials.f90, src/scf.f90,
	  src/schrodinger_dirac_derivs.f90, src/schrodinger_dirac_int.f90,
	  src/splines.f90, src/tm.f90, src/wave_equations.f90,
	  src/wave_equations_derivs.f90, src/wave_equations_integrator.f90,
	  src/xc.f90: *) 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 21:00  micael

	* [r19] sample/input.dat, src/orbitals.f90, src/wave_equations.f90,
	  src/xc.f90: *) Bug fixed in the xc module
	  *) The eigenvalues are now printed in a new way

2003-12-29 16:48  micael

	* [r18] sample/input.dat, src/atom.f90, src/messages.f90,
	  src/mix.f90, src/potentials.f90, src/scf.f90: *) Bug fixed in
	  module atom
	  *) New mixing module (it's the octopus module with some changes)

2003-12-29 16:03  micael

	* [r17] Makefile, sample/input.dat, src/atom.f90, src/messages.f90,
	  src/orbitals.f90, src/potentials.f90, src/qn.f90, src/scf.f90,
	  src/wave_equations.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 13:16  micael

	* [r16] src/gsl_interface.c, src/gsl_interface.f90,
	  src/gsl_utilities.f90: *) I forgot to remove and add some
	  files...

2003-12-29 13:05  micael

	* [r15] Makefile, parser/parser_interface.f90, sample/input.dat,
	  src/ape.f90, src/atom.f90, src/eigensolver.f90, src/hartree.f90,
	  src/mesh_generation.f90, src/messages.f90, src/mix.f90,
	  src/orbitals.f90, src/output.f90, src/potentials.f90, src/qn.f90,
	  src/scf.f90, src/schrodinger_dirac_derivs.f90,
	  src/schrodinger_dirac_int.f90, src/splines.f90, src/types.f90,
	  src/units.f90, src/utilities.f90, src/xc.f90: *) More changes to
	  make APE "compatible" with Octopus
	  *) The "info" and "density" output are now working
	  *) Some more messages

2003-12-16 18:06  micael

	* [r14] src/hartree.f90, src/mesh_generation.f90,
	  src/potentials.f90, src/schrodinger_dirac_derivs.f90,
	  src/splines.f90, src/utilities.f90: *) Finished implementing the
	  new indentation and case style.
	  *) Finished implementig the new message system.

2003-12-16 16:57  micael

	* [r13] src/ape.f90, src/atom.f90, src/orbitals.f90, src/qn.f90: *)
	  Bug fixed in ps_orbitals_init.
	  *) More "messages"...

2003-12-16 16:03  micael

	* [r12] Makefile, sample/input.dat, src/ape.f90, src/atom.f90,
	  src/eigensolver.f90, src/messages.f90, src/mix.f90,
	  src/orbitals.f90, src/output.f90, src/scf.f90,
	  src/schrodinger_dirac_int.f90, src/units.f90, src/xc.f90: *) New
	  screen messages system.

2003-12-12 17:32  micael

	* [r11] src/ape.f90, src/atom.f90, src/eigensolver.f90,
	  src/orbitals.f90, src/qn.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 15:29  micael

	* [r10] src/atom.f90, src/eigensolver.f90, src/orbitals.f90,
	  src/output.f90, src/potentials.f90, src/qn.f90, src/scf.f90,
	  src/schrodinger_dirac_derivs.f90, src/schrodinger_dirac_int.f90,
	  src/xc.f90: *) Some more work... (I dont remember all the changes
	  I made...)

2003-12-10 15:06  micael

	* [r9] sample, sample/input.dat: *) Added sample input file.

2003-10-22 17:45  micael

	* [r8] src/eigensolver.f90, src/orbitals.f90, src/qn.f90,
	  src/scf.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 13:58  micael

	* [r7] src/output.f90: Added Files:
	  src/output.f90
	  Log:
	  An another one...

2003-10-22 13:57  micael

	* [r6] src/eigensolver.f90: Added Files:
	  src/eigensolver.f90
	  Log:
	  Another missing file...

2003-10-22 13:54  micael

	* [r5] parser, 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: 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.

2003-10-22 13:52  micael

	* [r4] 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: 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 13:37  micael

	* [r3] src/mesh_generation.f90: Added Files:
	  src/mesh_generation.f90
	  Log:
	  Added mesh generation module.

2003-10-09 15:13  micael

	* [r2] src, src/types.f90: Adding types.f90

2003-10-09 15:13  

	* [r1] .: New repository initialized by cvs2svn.

