- SVN version 3432
- Lots of updates:
- fixed bug in bond angle derivatives
  (swapped b & c)
- added multi_t_adp code (untested)
  and additions for the type
- removed MO symmorthonormalisation on scf restart
- added read vector, matrix from cif file
- added to_outer_product in mat{real}
- removed normalisation factors in cartesian
  rortation code
- adjusted width in accurate output of atoms 
  to a cif
- multi_t_adp compiles without error (untested)
- added some connection routines in vec\{atom}
- contains the stuff that calculates electric dipole for geminal product
  wave functions.
- replaced deprecated -M option with -J
- corrected torsion angle code
- corrected atom label read to convert integer
  atom labels (atomic numbers) to chemical symbol label
- modified tests to work under gfortran
- some relativistic jobs still fail:
- energy_decomposition fails
- corrected minor output changes
- corrected IO file
- new test with read in MOs instead of Hartree-Fock MOs which are
  degenerate
- new input without sp-two-orthogonality and with readin MOs
- directory renamed to be consistent with what the test actually does
- cosmetic changes to geminal product dipole moment calculations and
  energy printout.
- now only copies the actual .bad output files
- added clean up of files and associated minor changes
- added delete: option explanation
- changed to remove scf integrals and MO's
- minor comparison change.
- check to see if output file exists before comparing
- delete added in the IO file
- new test but I forgot the stdout it seems...
- stdout added, delete added in IO
- this test is now hexagonal_H6_GMFCI
- fixed this to cope with multiple failures
  and if output file does not exist
- remove blankls from all input, output, delete files
- minor changes
- added copy output files even for program crash
- removed scg archives at the end
- fixed up atom label processing
- corrected look_for bug requiring a move_to_line
  beforehand to use it
- fixed occ array decl array
- fixed move_to_line(1) text file processing error
  should be fixed more generally in the look_for routines
- fixed up xcrysden plots
- added hirshfeld atom plots

- SVN version 3432
- Lots of updates:
- fixed bug in bond angle derivatives
  (swapped b & c)
- added multi_t_adp code (untested)
  and additions for the type
- removed MO symmorthonormalisation on scf restart
- added read vector, matrix from cif file
- added to_outer_product in mat{real}
- removed normalisation factors in cartesian
  rortation code
- adjusted width in accurate output of atoms 
  to a cif
- multi_t_adp compiles without error (untested)
- added some connection routines in vec\{atom}
- contains the stuff that calculates electric dipole for geminal product
  wave functions.
- replaced deprecated -M option with -J
- corrected torsion angle code
- corrected atom label read to convert integer
  atom labels (atomic numbers) to chemical symbol label
- modified tests to work under gfortran
- some relativistic jobs still fail:
- energy_decomposition fails
- corrected minor output changes
- corrected IO file
- new test with read in MOs instead of Hartree-Fock MOs which are
  degenerate
- new input without sp-two-orthogonality and with readin MOs
- directory renamed to be consistent with what the test actually does
- cosmetic changes to geminal product dipole moment calculations and
  energy printout.
- now only copies the actual .bad output files
- added clean up of files and associated minor changes
- added delete: option explanation
- changed to remove scf integrals and MO's
- minor comparison change.
- check to see if output file exists before comparing
- delete added in the IO file
- new test but I forgot the stdout it seems...
- stdout added, delete added in IO
- this test is now hexagonal_H6_GMFCI
- fixed this to cope with multiple failures
  and if output file does not exist
- remove blankls from all input, output, delete files
- minor changes
- added copy output files even for program crash
- removed scg archives at the end
- fixed up atom label processing
- corrected look_for bug requiring a move_to_line
  beforehand to use it
- fixed occ array decl array
- fixed move_to_line(1) text file processing error
  should be fixed more generally in the look_for routines
- fixed up xcrysden plots
- added hirshfeld atom plots

- Altered compiler options to prevent call with no stdin going to 100% CPU
- Added pdf documentation

- Altered compiler options to prevent call with no stdin going to 100% CPU
- Added pdf documentation