-------------------------------------------------------------
2017-07-27 Alberto Garcia libpsml-devel-109 (libpsml-1.1.5)
Export of ps_real_kind. Simple test. Update psml files and docs

* Update the documentation of the annotation routines
* Add export of ps_real_kind, and document it.
* Update the psml files in examples/
* Add a very simple installation test and reference data
* Update the release_notes

This is a patch release tagged as libpsml-1.1.5

-------------------------------------------------------------
2017-07-19 Alberto Garcia libpsml-devel-108 (libpsml-1.1.4)
Release of libpsml-1.1.4

* Update the release_notes
* Remove fossil file
* Update README

We follow the patch convention encoded in src/m_psml_core.f90, which
is also followed by the ps_GetLibPSMLVersion function, so the first
1.1 release is 1.1.4.

-------------------------------------------------------------
2017-07-18 Alberto Garcia libpsml-devel-107 (libpsml-1.1-rc4)
Update draft preprint and CHANGES file

------------------------------------------------------------
revno: 106
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2017-07-18 18:40:09 +0200
message:
  Work around missing documentation for aliased types
  
  Added a section in the developer notes to explain the origin
  of ps_annotation_t and ps_radfunc_t.
  
  Updated front matter in top-level libpsml.md
------------------------------------------------------------
revno: 105
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2017-07-18 17:28:34 +0200
message:
  Add the missing documentation
  
  Wrote an overview of the functionality, with links to FORD-generated
  interfaces. Note that the interfaces in the code itself are lightly commented,
  originally in a Doxygen interface rougly compatible with FORD. This will be
  done progressively in future revisions of libpsml beyond the release.
------------------------------------------------------------
revno: 104
tags: libpsml-1.1-rc3
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2017-07-18 00:50:28 +0200
message:
  Remove old example files. Use ESL namespace in normalizer
  
  * Removed fossil files in 'examples'.
  
  * Renamed 'examples/test_dump' to 'normalize'.
    In this file, use the namespace URI
  
    http://esl.cecam.org/PSML/ns/1.1
  
  
    
------------------------------------------------------------
revno: 103 [merge]
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2017-07-18 00:20:51 +0200
message:
  Support record-number attribute in <provenance>
  
  * The parser will add the appropriate entry in the
  data structures, and the dump routine will generate
  <provenance> elements with the 'record-number' attribute.
  Wrongly ordered elements in the file will trigger an error.
  
  * Update schema and API documentation in paper.
------------------------------------------------------------
revno: 102 [merge]
tags: libpsml-1.1-rc2
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Mon 2017-07-17 14:55:47 +0200
message:
  Treatment of tails in interpolation
   
  * Tail regions might exhibit ringing with the high-order extrapolator.
    Upon parsing, the location of the last "zero" point (scanning
    backwards from the end) is encoded in the radfunc_t structure, and
    used as the effective cutoff point. Only in cases where the first
    "non-zero" is very small and sits at an "elbow" in the data there
    will be a bit of ringing, but it will be confined to the last
    interval.
  
  * The new behavior is configurable with a new routine
  
    ps_SetEvaluatorOptions
  
    which consolidates the setting of debugging, interpolator quality,
    and use of effective range. If procedure pointers are supported by
    the compiler the interpolator itself can be set by this routine.
    
  * Added an option '-t' to examples/show_psml to turn off the
    end-of-range processing. In this case the full range in the PSML
    file data will be used for interpolation.  This program also
    generates "raw" tabular data when in "plot" mode.
    
------------------------------------------------------------
revno: 101
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Thu 2017-07-13 14:22:15 +0200
message:
  Add 'eref' attribute to slps. Provenance and char length fixes
  
  * Added support for the 'eref' attribute in semilocal potentials.
  
  * Provenance data for child elements was inserted in the wrong place
    in the pseudo-atom-spec hierarchy.
  
  * Increased the length of the character variables in the ps_t type to
    avoid setting a non-zero status flag in xmlf90's 'get_value' for
    long attributes.
  
  * examples/test_dump now inserts a new provenance element when dumping
    a ps_t object read from a PSML 1.0 file.
  
  * If the pre-processor symbol PSML_NO_OLD_API is defined, only the new
    API routines will be compiled in.
  
  * Updated examples/{show_psml,getz} to use only the new API, and
    inserted pre-processor instructions to avoid compiling
    examples/test_psml if the old API compatibility layer is not
    compiled in. Remove outdated programs v10tov11 and dumper.
  
  * Updated the schema and the description paper.
------------------------------------------------------------
revno: 100
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Fri 2017-07-07 12:06:02 +0200
message:
  Add optional energy_level attribute in the <pswf> element
------------------------------------------------------------
revno: 99 [merge]
tags: libpsml-1.1-rc1
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2017-07-04 17:46:41 +0200
message:
  New modular schema (1.1) and matching API
  
  A new API follows closely the (modular) schema in doc/schema/psml.rnc, which
  has been upgraded to PSML 1.1 after a few clarifications and name changes.
  (The library will also support older PSML 1.0 files).
  
  The documentation is still in progress, but an updated version of the PSML
  paper draft (in doc/paper) contains a functional description of the new routines.
---------------------------------------------------------------
2017-07-04 Alberto Garcia libpsml-devel-98
Enlarge size of annotation object if needed

New 'insert' routine with implicit initialization
and automatic redimensioning of arrays.

---------------------------------------------------------------
2017-06-14 Alberto Garcia libpsml-devel-97  tags: libpsml-1.0.4
Add support for sets of wavefunctions

The data structures have been updated to mimick
those for semilocal and nonlocal blocks.

Version set to 1.0.4

---------------------------------------------------------------
2017-06-14 Alberto Garcia libpsml-devel-96
Update datatype restrictions in PSML schema

Restrict, when practical, the values of some
attributes.

---------------------------------------------------------------
2017-06-13 Alberto Garcia libpsml-devel-95
Update dump interface

Properly dump the vlocal block.
Export a few more symbols in m_psml to facilitate the working
of some utility programs.

Added examples/test_dump

---------------------------------------------------------------
2017-06-13 Alberto Garcia libpsml-devel-94
Process pseudo-wavefunctions in examples/test_psml

---------------------------------------------------------------
2017-05-21 Alberto Garcia libpsml-devel-93
Add more documentation

---------------------------------------------------------------
2017-04-04 Alberto Garcia libpsml-devel-91  tags: libpsml-1.0.3
Add XML schema. Add documentation skeleton based on FORD

Added a RELAX-NG schema for the XML structure used in PSML.
(doc/schema)

Prepared a skeleton for the documentation tree based on FORD
(https://github.com/cmacmackin/ford).

---------------------------------------------------------------
2017-03-01 Alberto Garcia libpsml-devel-89  tags: libpsml-1.0.2
Avoid joint clauses in grid processing

Some versions of the Intel compiler seem to evaluate both clauses
in an .and. expression, even if the first is .false. The grid 
processing logic has been made more structured to avoid this.

---------------------------------------------------------------
2017-03-01 Alberto Garcia libpsml-1.0.1-88
Add subordinate modules to install list

Some versions of the Intel compiler require the subordinate modules
(those "used" by m_psml.mod) to be present in the
/path/to/installation/include directory.

---------------------------------------------------------------
revno: 87
tags: libpsml-1.0.1
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Fri 2017-01-27 14:32:18 +0100
message:
  New example program 'chlocal_psml'. Updated PSML files
  
  Added a new program in 'examples': chlocal_psml.
  Updated example PSML files in 'examples' to PSML 1.0.
  No changes to the behavior of the library itself
------------------------------------------------------------
revno: 86
tags: libpsml-1.0.0
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2017-01-17 18:14:40 +0100
message:
  Update version strings. Add version handling routines
  
  * New routines for getting and setting version info.
  * Update paper.
        
  modified:
    doc/paper/header.txt
    doc/paper/psml.tex
    src/m_psml_api.F90
    src/m_psml_core.f90
    src/m_psml_ps_edit.F90
------------------------------------------------------------
revno: 85
tags: last-0.9-version, libpsml-0.9.6
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Fri 2017-01-13 16:21:39 +0100
message:
  Add accessors for core-charge rcore and ncont_derivs
  
  New functions
  
  ps_CoreCharge_NumberOfKeptDerivatives
  ps_CoreCharge_MatchingRadius
  
  They return -1 and -1.0, respectively, if the corresponding
  attributes do not appear in the PSML file.
  
  The test_psml program now returns any annotation in the core charge, and
  the number of continuous derivatives.
  
  Updated the paper.
  
  modified:
    doc/paper/psml.tex
    examples/test_psml.F90
    src/m_psml_api.F90
    src/m_psml_parsing_helpers.F90
------------------------------------------------------------
revno: 84
tags: libpsml-0.9.5
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2016-12-20 10:25:44 +0100
message:
  Add ps_HasSemilocalPotentials function
------------------------------------------------------------
revno: 83
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2016-12-20 10:24:47 +0100
message:
  Add examples/getz
  
  A simple program to output the atomic number, for use in scripts.
------------------------------------------------------------
revno: 82
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2016-07-26 17:45:29 +0200
message:
  Remove 'optional' attribute in obj error handler routine
  
  Also, remove the obsolete die routine in examples/psml_die
  
  modified:
    examples/psml_die.F90
    src/basic_type.inc
------------------------------------------------------------
revno: 81
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2016-07-26 17:24:55 +0200
message:
  Use psml_die as error handler in the object code
  
  Parametrize the error handler in basic_type.inc, and set it
  to 'psml_die' for this library.
  
  modified:
    src/basic_type.inc
------------------------------------------------------------
revno: 80
tags: libpsml-0.9.4
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2016-07-12 15:38:50 +0200
message:
  Fix typo in install target of makefile
  
  The typo caused the installation of a .mk with the
  wrong name...
  
  modified:
    src/makefile
------------------------------------------------------------
revno: 79
tags: libpsml-0.9.3
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Fri 2016-07-08 01:31:38 +0200
message:
  Bump version to 0.9.3
------------------------------------------------------------
revno: 78
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Fri 2016-07-08 01:28:30 +0200
message:
  Add more example psml files. Fix bug in examples/test_psml
  
  Added files processed by Siesta's psop, and a README file.
  
  added:
    examples/80_Hg-siesta-vnl.psml
    examples/Ba.sc-ionic-siesta-vnl.psml
    examples/README
  modified:
    examples/test_psml.F90
------------------------------------------------------------
revno: 77
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Fri 2016-07-08 00:31:21 +0200
message:
  Update some psml files in 'examples' to version 0.9
  
  removed:
    examples/Test.psml
  modified:
    examples/52_Te_r.psml
    examples/80_Hg.psml
    examples/83_Bi_r.psml
    examples/Ba.sc-ionic.psml
    examples/Fe.spin.psml
------------------------------------------------------------
revno: 76 [merge]
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Thu 2016-07-07 11:38:18 +0200
message:
  Implement config.sh and VPATH mechanism
------------------------------------------------------------
revno: 75
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Thu 2016-07-07 10:30:11 +0200
message:
  Enlarge field size in annotation dictionary
------------------------------------------------------------
revno: 74
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Wed 2016-07-06 15:33:46 +0200
message:
  Minor tweaks to building system
  
  Experimental re-use of xmlf90's fortran.mk.
  
  (+ declare variable in assoc_list.f90)
------------------------------------------------------------
revno: 73
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Mon 2016-07-04 16:37:27 +0200
message:
  Update to build system: psml.mk file
  
  Handle the xmlf90 dependency in a more robust way.
  
  added:
    src/psml.mk.in
  modified:
    src/fortran.mk
    src/makefile
------------------------------------------------------------
revno: 72 [merge]
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2016-02-16 11:32:16 +0100
message:
  Merge papers changes by J. Junquera
  
  - New reference to the Libxml library included in psml.bib
  - New file with an example for the grid element
  - The main paper has been written in Elsevier format,
    some broken links where corrected.
    Some questions by Alberto were answered on the text.
------------------------------------------------------------
revno: 71 [merge]
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Tue 2016-02-02 16:46:26 +0100
message:
  Remove packaged xmlf90 code. Update grid implementation. Uuids.
  
  * Removed the internal xmlf90 package. The idea is that the xmlf90 library
  is linked in directly.
  
  * The pointer idioms for hierarchical grid handling are not flexible enough.
  Among other things, they do not allow selective removal of blocks. The
  'object' technology has been deployed for them (see src/class_grid.F90).
  
  *  Add support for uuids. Update provenance handling.
  
   -  New accessor function ps_GetUUID and dumper routine ps_SetUUID
      to handle uuids.
    
   -  The insertion of provenance records through ps_AddProvenanceRecord
      has changed: 'creator' and 'date' are passed explicitly. All other
      information is passed as an annotation.
    
   -  Increase length of 'value' files in assoc_list to 120.
    
  * Update doc/paper
  
  * Bug fixes:
  
    - The local-potential element was not treated as able to hold a
      mid-level grid.
  
    - If a block specifies a set string, it is now stored properly in
      the appropriate data section.
  
  * Update INSTALL. Remove obsolete src/README.issues
------------------------------------------------------------
revno: 70
committer: Alberto Garcia <albertog@icmab.es>
branch nick: libpsml
timestamp: Thu 2016-01-21 15:36:42 +0100
message:
  Document latest format changes
  
  * The psml.tex file has been updated to record the latest changes
  regarding the format, including:
  
  - The split of the pseudopotential-operator element
  - The placement of <annotation> and mid-level <grid> elements
  
  * Removed some obsolete hard-wired dimensioning parameters from
    m_psml_core.
------------------------------------------------------------
revno: 69
committer: Alberto Garcia <albertog@icmab.es>
branch nick: dynamic
timestamp: Wed 2015-12-09 20:38:11 +0100
message:
  Proof of concept of editor API
  
  The new routine ps_AddProvenanceRecord takes a ps_t structure
  and an annotation and adds a new provenance record.
  
  added:
    examples/dumper.F90
    src/m_psml_ps_edit.F90
  modified:
    src/m_psml.F90
    src/makefile
------------------------------------------------------------
revno: 68
committer: Alberto Garcia <albertog@icmab.es>
branch nick: dynamic
timestamp: Wed 2015-12-09 15:28:01 +0100
message:
  Make nonlocal-projectors data dynamic
  
  Follow the lines of the semilocal work
  
  
  modified:
    src/m_psml_api.F90
    src/m_psml_core.f90
    src/m_psml_dump.F90
    src/m_psml_parsing_helpers.F90
    src/m_psml_tables.F90
------------------------------------------------------------
revno: 67
committer: Alberto Garcia <albertog@icmab.es>
branch nick: dynamic
timestamp: Wed 2015-12-09 14:30:04 +0100
message:
  Simplify sl_table
  
  There is no independent 'set' array.
  
  modified:
    src/m_psml_api.F90
    src/m_psml_core.f90
    src/m_psml_parsing_helpers.F90
    src/m_psml_tables.F90
------------------------------------------------------------
revno: 66
committer: Alberto Garcia <albertog@icmab.es>
branch nick: dynamic
timestamp: Wed 2015-12-09 12:51:16 +0100
message:
  Add optional argument 'indent' to ps_DumpPSMLFile
  
  modified:
    src/m_psml_dump.F90
------------------------------------------------------------
revno: 65
committer: Alberto Garcia <albertog@icmab.es>
branch nick: dynamic
timestamp: Wed 2015-12-09 12:29:24 +0100
message:
  Remove parsing counters
  
  removed:
    src/m_psml_parsing_counters.F90
  modified:
    src/m_psml_reader.F90
    src/makefile
------------------------------------------------------------
revno: 64
committer: Alberto Garcia <albertog@icmab.es>
branch nick: dynamic
timestamp: Wed 2015-12-09 12:27:05 +0100
message:
  While parsing, preserve ordering of provenance records
  
  
  modified:
    examples/Test.psml
    src/m_psml_parsing_helpers.F90
------------------------------------------------------------
revno: 63
committer: Alberto Garcia <albertog@icmab.es>
branch nick: dynamic
timestamp: Wed 2015-12-09 12:21:26 +0100
message:
  Use CDATA sections for input files
  
  modified:
    src/m_psml_dump.F90
------------------------------------------------------------
revno: 62
committer: Alberto Garcia <albertog@icmab.es>
branch nick: dynamic
timestamp: Wed 2015-12-09 12:15:08 +0100
message:
  Make semilocal-potential data dynamic
  
  Proof of concept. Sub-grids, annotations, etc, can
  now be stored in the semilocal list links.
  
  After parsing, a flat table is generated for the
  accessors.
  
  added:
    src/m_psml_tables.F90
  modified:
    examples/makefile
    src/m_psml_api.F90
    src/m_psml_core.f90
    src/m_psml_dump.F90
    src/m_psml_parsing_helpers.F90
    src/m_psml_reader.F90
    src/makefile
------------------------------------------------------------
revno: 61 [merge]
committer: Alberto Garcia <albertog@icmab.es>
branch nick: dynamic
timestamp: Tue 2015-12-08 20:00:00 +0100
message:
  Sync fixes to sax and wxml libraries from trunk
  
  Process CDATA contents in chunks to avoid overflows
  Fix apos/quot bug. Proper eol's in cdata output
  
  modified:
    src/xmlf90-sax/m_fsm.f90
    src/xmlf90-sax/m_xml_parser.f90
    src/xmlf90-wxml/m_wxml_buffer.f90
    src/xmlf90-wxml/m_wxml_core.f90
------------------------------------------------------------
revno: 60
committer: Alberto Garcia <albertog@icmab.es>
branch nick: nooperator
timestamp: Tue 2015-12-08 19:53:17 +0100
message:
  Split ps_operator element in local potential and projectors
  
  * The <local-potential> element can contain an optional
    <local-charge> element, an annotation, and a grid element.
  
  * The new <nonlocal-projectors> element is really the old
    <projectors>, with the addition of an optional grid.
  
  * Added examples/Test.psml file with the new structure.
  
  added:
    examples/Test.psml
  modified:
    examples/test_psml.F90
    src/m_psml_api.F90
    src/m_psml_core.f90
    src/m_psml_dump.F90
    src/m_psml_parsing_counters.F90
    src/m_psml_parsing_helpers.F90
    src/m_psml_reader.F90
------------------------------------------------------------
revno: 59
committer: Alberto Garcia <albertog@icmab.es>
branch nick: nooperator
timestamp: Mon 2015-12-07 13:09:22 +0100
message:
  Fix apos/quot bug in entity management in xmlf90-wxml
------------------------------------------------------------
revno: 58
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Sat 2015-12-05 13:41:35 +0100
message:
  Support for several <provenance> elements
  
  * Using a double-linked list, it is easy to
    parse and dump an arbitrary number of <provenance> elements.
  
  modified:
    examples/test_psml.F90
    src/m_psml_api.F90
    src/m_psml_core.f90
    src/m_psml_dump.F90
    src/m_psml_parsing_helpers.F90
        
------------------------------------------------------------
revno: 57
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-12-04 17:36:23 +0100
message:
  First stage of dynamic allocation in ps_t
  
  * Created m_psml_parsing_counters.F90 to scan the PSML file
    and compute the appropriate sizes. In particular, this is
    useful to support multiple 'provenance' records.
  
  added:
    src/m_psml_parsing_counters.F90
  modified:
    src/m_psml_reader.F90
    src/makefile
        
------------------------------------------------------------
revno: 56
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-12-04 16:09:45 +0100
message:
  Streamline sax m_reader. Proper header dump
  
  * Integrated the 'm_io' functionality in 'm_reader' in xmlf90-sax.
  
  * Put xc and config_val elements as children of header in dump.
  
  removed:
    src/xmlf90-sax/m_io.f90
  modified:
    src/m_psml_core.f90
    src/m_psml_dump.F90
    src/m_psml_parsing_helpers.F90
    src/xmlf90-sax/m_reader.f90
    src/xmlf90-sax/makefile  
------------------------------------------------------------
revno: 55
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-12-04 11:43:11 +0100
message:
  (xmlf90-wxml) Write nint(x) if nint(x)==x for reals
  
  modified:
    src/xmlf90-wxml/m_wxml_text.F90
    
------------------------------------------------------------
revno: 54
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-12-04 11:23:13 +0100
message:
  Add dumper for pseudo-core charge
  
  modified:
    src/m_psml_core.f90
    src/m_psml_dump.F90
  	
------------------------------------------------------------
revno: 53
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-12-04 11:15:45 +0100
message:
  Add dumpers for xc and config_val
  
  In doing so, add code to parse the (optional) 'type'
  attribute in the libxc_info/functional element.
  
  modified:
    src/m_psml_core.f90
    src/m_psml_dump.F90
    src/m_psml_parsing_helpers.F90
  	
------------------------------------------------------------
revno: 52
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Thu 2015-12-03 19:07:21 +0100
message:
  Work around gfortran issue in iso_varying_string
  
  Gfortran did not properly handle the zero-length
  array cases in concat_VS_VS.
  
  modified:
    src/iso_varying_string.f90
------------------------------------------------------------
revno: 51
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Thu 2015-12-03 18:53:57 +0100
message:
  Store 'input-file' in ps as an iso_varying_string. More dumps
  
  * The most convenient "blob" type is that provided by the
  'iso_varying_string' module, which is now part of the distribution.
  
  Parsing is trivially implemented by concatenation. For dumping, the
  size of the standard wxml buffer has been increased to 10000.
  
  * Add provenance and header to the dump subroutine.
  
  added:
    src/iso_varying_string.f90
  modified:
    src/m_psml_core.f90
    src/m_psml_dump.F90
    src/m_psml_parsing_helpers.F90
    src/makefile
    src/xmlf90-wxml/m_wxml_buffer.f90
------------------------------------------------------------
revno: 50
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Thu 2015-12-03 17:08:05 +0100
message:
  Replace functions returning alloc arrays by subroutines
  
  This is done to work around an unfortunate decision in the Intel
  compiler that turns off by default support for the F2003 feature.
  
  Affected routines are the index-handling functions in m_psml_api, and
  the routine 'set_indexes' in sets_m, used by the dump routine.
  
  modified:
    README
    examples/test_psml.F90
    src/m_psml_api.F90
    src/m_psml_dump.F90
    src/sets_m.F90
------------------------------------------------------------
revno: 49
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Thu 2015-12-03 11:15:43 +0100
message:
  Add to issues file. Fix clean target in makefile
------------------------------------------------------------
revno: 48
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-11-10 20:26:14 +0100
message:
  Fix the standalone compilation with static fortran.mk
  
  Simplify the logic of mk file inclusion in the subdirectories.
------------------------------------------------------------
revno: 47
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-10-26 16:36:59 +0100
message:
  Update wording of LICENSEs
------------------------------------------------------------
revno: 46 [merge]
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-10-26 16:16:01 +0100
message:
  Merge branch 'dump_psml'
  
  Implement a "dump" feature to produce a PSML file from a ps_t structure.
  Some rough edges remain (see README.issues).
------------------------------------------------------------
revno: 45
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-09-14 17:22:52 +0200
message:
  Extend the handling of annotations. Version interval.
  
  Annotations can now be associated to various elements, including the
  top element '<psml>', all the grouping elements, the provenance,
  valence configuration, exchange-correlation, and core and valence
  charges. Only the global grid annotation is currently accessible.
  
  The library can now process files in an interval of versions
  (currently [0.80,0.81]).
------------------------------------------------------------
revno: 44
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-09-14 17:07:30 +0200
message:
  Example file 14_Si.psml with two grids
  
  examples/14_Si.psml, produced by oncvpsp-3.2.2+psml, has
  a global, linear grid with 500 points, and a longer one for
  the valence charge density.
------------------------------------------------------------
revno: 43
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-09-14 16:31:07 +0200
message:
  Add assoc_list_get_value_by_index to assoc_list module
  
  Turn 'assoc_list_get_value' into a generic overloaded
  interface, with two variants: by key and by index.
------------------------------------------------------------
revno: 42
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-09-14 16:30:08 +0200
message:
  Add dependency for m_psml in makefile
------------------------------------------------------------
revno: 41
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-09-04 08:59:48 +0200
message:
  Add support for more mid-level grids (slps, pswfs)
  
  Now the <semilocal-potentials>, <pseudopotential-operator>, and
  <pseudo-wavefunctions> elements can have their own grids.
------------------------------------------------------------
revno: 40
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-09-04 07:42:52 +0200
message:
  Update grid issues in paper
------------------------------------------------------------
revno: 39
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-09-04 07:17:11 +0200
message:
  Update authorship info, abstract, and intro
------------------------------------------------------------
revno: 38
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-09-02 17:30:12 +0200
message:
  Incorporate Javier's changes to psml.tex
------------------------------------------------------------
revno: 37
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-09-02 16:58:42 +0200
message:
  Add header.txt and provenance.txt in doc/paper
------------------------------------------------------------
revno: 36
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-09-02 16:55:34 +0200
message:
  New 'paper' and 'schema' subdirs in doc
------------------------------------------------------------
revno: 35
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-07-10 18:50:44 +0200
message:
  Fix the intent of ps in psml_reader
------------------------------------------------------------
revno: 34
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-07-10 15:06:09 +0200
message:
  Support systems without proc pointers
------------------------------------------------------------
revno: 33
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-06-10 17:57:17 +0200
message:
  Fixes for portability
------------------------------------------------------------
revno: 32
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-06-10 15:02:49 +0200
message:
  Support for external ARCH_MAKE (fix+examples)
------------------------------------------------------------
revno: 31
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-06-10 15:00:20 +0200
message:
  Support for external ARCH_MAKE in src
------------------------------------------------------------
revno: 30
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-04-17 15:42:54 +0200
message:
  New introduction for the paper in doc/
------------------------------------------------------------
revno: 29
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-04-17 14:38:32 +0200
message:
  Add relax-ng schema file stub
  
  Just a few lines. Incomplete.
------------------------------------------------------------
revno: 28
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Fri 2015-04-10 15:03:44 +0200
message:
  Change format from d to e descriptor in test_psml.f90
------------------------------------------------------------
revno: 27
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-04-08 16:02:06 +0200
message:
  Fix interpolator initialization to stay within f2003
  
  The ability to initialize procedure pointers to something
  other than null() is a f2008 feature, not yet implemented
  by some compilers. To work around this, a new routine
  set_default_interpolator() has been added to m_interp.f90,
  and a call to it added to the end of the psml reader routine.
  This is rather ugly but unavoidable if we want to maintain
  the user-defined interpolator feature.
------------------------------------------------------------
revno: 26
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-04-07 11:40:34 +0200
message:
  Use DRH's output format for core charge on linear grid
------------------------------------------------------------
revno: 25
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-03-31 16:52:13 +0200
message:
  New interpolation features
  
  The interpolator and its quality are user-selectable.
  (See example in examples/test_psml.f90)
  
  By default, this version uses a modified version of
  D.R. Hamann's dpnint, at 7th order. (See module m_interp.f90)
  To recover the old behavior, declare 'interpolate_nr'
  as external in your program, and insert the line
  
   call ps_SetInterpolator(interpolate_nr,2)
  
  before retrieving any interpolated data. The routine
  can be found in examples/interpolate_nr.f90, and implements
  a differences-based fourth-order method as described in
  NumRec.
  
  The order of interpolation, given an interpolator, can be changed easily
  by, for example:
  
   call ps_SetInterpolatorQuality(5)
------------------------------------------------------------
revno: 24
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-03-30 17:07:35 +0200
message:
  Added hooks to get the raw grid and radial data. Experimental DRH interp
  
  The routines ps_Potential_GetRawData (and similar) will return allocatable
  arrays with the raw grid and data for the radial functions.
  
  Added the routine dnpint by D. R. Hamann to m_interpolation.F90 to test the accuracy
  of my own implementation. Work in progress.
------------------------------------------------------------
revno: 23
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-03-24 11:48:55 +0100
message:
  Add important KB info to doc/psml.tex
------------------------------------------------------------
revno: 22
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-02-18 16:08:01 +0100
message:
  Fix bug in processing of unknown elements with radfuncs
  
  - The fix involves checking for all the allowed kinds of situations. It
    might be better to set "radfunc_allowed" under the particular elements.
------------------------------------------------------------
revno: 21
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-02-17 18:20:24 +0100
message:
  Add J accessors. Final cosmetic format changes. Accessor names.
  
  - Add _J accessors for slps, proj, and pswf
  
  - Use ps_XXXX_YYY format for accessors to make them more uniform
  
  - Require <slps> instead of <vps>
  
  - Use 'seq' attribute instead of 'n' in <proj> elements
  
  - Update format documentation
------------------------------------------------------------
revno: 20
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-02-17 14:43:38 +0100
message:
  Update documentation for format specification
------------------------------------------------------------
revno: 19
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-02-17 12:31:22 +0100
message:
  Make set accessors return set codes, not strings. User extension
  
  - The PotentialSet, etc functions now return the standard set codes.
  
  - The function str_of_set is now exported from psml_core to get a
    descriptive string.
  
  - For extensibility, two custom sets, SET_USR1 and SET_USR2, are provided,
    with associated strings "user_extension1" and "user_extension2".
  
  - Allow the reading of "j" attributes for all cases, complaining only
    of their absence for SET_LJ functions.
------------------------------------------------------------
revno: 18
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-02-17 11:58:10 +0100
message:
  Use simpler set codes, and provide specific accessors
  
  - The set specification is uniform for potentials, projectors, and
    wavefunctions: SET_SREL, SET_NONREL, SET_SO, etc.
  
  - Provide new Number_Of_Potentials, etc functions
  - Provide new Potential_Indexes, etc functions
  
  - Do not export set_code and set_string (for now)
------------------------------------------------------------
revno: 17
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-02-16 17:26:29 +0100
message:
  Updated the "flavor" handling and allowed for <slps> element
  
  The discussion of the flavor in the documentation for the format
  was not consistent with the code. It has now been updated in both
  places to make it more clear.
  
  Allowed the parsing of documents with <vps> or <slps> as SL potential
  element.
------------------------------------------------------------
revno: 16
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-02-16 15:02:04 +0100
message:
  More documentation in psml.tex
------------------------------------------------------------
revno: 15
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-02-16 13:16:36 +0100
message:
  Add doc/psml.tex for documentation of the format>
------------------------------------------------------------
revno: 14 [merge]
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Mon 2015-02-16 09:15:04 +0100
message:
  Merged branch 'sets'.
  
  - Use a flat database of sl potentials, projectors, and
    ps-wavefunctions, and provide symbolic names for relevant sets to be
    used to create appropriate subsets of indexes.
  
  - Accessors deal with global indexes.
  
  - Version of PSML format bumped up to 0.8:
  
    - New "relativity" attribute in header replaces "relativistic".
  
    - There can be several "<semilocal-potentials>, <projectors>, and
    <pseudo-wave-functions> elements, with an optional "set" attribute.
  
  - New (full) psml examples from oncvpsp code.
------------------------------------------------------------
revno: 13
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Thu 2015-02-12 16:58:34 +0100
message:
  Proper evaluation of Vlocal beyond the range
------------------------------------------------------------
revno: 12
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Thu 2015-02-12 16:43:58 +0100
message:
  Added ps_HasPSOperator function
------------------------------------------------------------
revno: 11
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-02-11 15:19:56 +0100
message:
  Add export for ps_annotation_t
------------------------------------------------------------
revno: 10
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-02-11 10:29:54 +0100
message:
  Put more comments in test program
------------------------------------------------------------
revno: 9
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-02-11 10:20:22 +0100
message:
  More diagnostics for xc. Update l field in test files
------------------------------------------------------------
revno: 8
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-02-10 20:01:36 +0100
message:
  Added support for an arbitrary mix of libxc functionals
------------------------------------------------------------
revno: 7
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-02-10 18:53:51 +0100
message:
  Add m_getopts.f90 in examples
------------------------------------------------------------
revno: 6
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-02-10 18:52:46 +0100
message:
  Separated 'core' from 'api'
------------------------------------------------------------
revno: 5
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-02-04 11:55:01 +0100
message:
  Expand the capabilities of the test program
------------------------------------------------------------
revno: 4
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-02-04 11:53:40 +0100
message:
  Trap non-positive indexes in sl-potential queries
------------------------------------------------------------
revno: 3
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Wed 2015-02-04 00:30:06 +0100
message:
  Increase array sizes in parsing data structure
  
  In particular, MAXN_PROJ (max number of projectors) was not
  adequate for some cases.
------------------------------------------------------------
revno: 2
committer: Alberto Garcia <albertog@icmab.es>
branch nick: trunk
timestamp: Tue 2015-02-03 17:49:27 +0100
message:
  Fix the logic related to the optional V_NL grid
  
  'radfunc' elements below the <pseudopotential-operator> element
  could not access the global grid data.
------------------------------------------------------------
revno: 1
tags: 0.7.0
committer: Alberto Garcia <albertog@icmab.es>
branch nick: 0.7.0.tag
timestamp: Tue 2015-01-27 15:43:44 +0100
message:
  Initial git commit at version 0.7
------------------------------------------------------------
Use --include-merges or -n0 to see merged revisions.