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Makefile
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"error" moved from flib/ to Modules/, as suggested by Axel, into
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2008-01-03 09:02:32 +00:00 |
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atomic_number.f90
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More robust algorithm for atomic numbers of 1-letter elements: X1, X_*, X-*
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2008-08-21 14:47:14 +00:00 |
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avrec.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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bachel.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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blas.f
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Miscellaneous changes (from Arash) for compatibility with W90:
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2008-05-09 19:17:41 +00:00 |
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blas_mac.f
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Workaround for BLAS bug on Mac OS with 'veclib' framework
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2005-12-16 08:45:49 +00:00 |
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blockset.f90
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O-sesame
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2003-01-19 21:58:50 +00:00 |
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capital.f90
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More robust algorithm for atomic numbers of 1-letter elements: X1, X_*, X-*
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2008-08-21 14:47:14 +00:00 |
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date_and_tim.f90
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- date_and_tim moved to flib and used by all code,
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2004-03-28 21:36:28 +00:00 |
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dlamch.f
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O-sesame
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2003-01-19 21:58:50 +00:00 |
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dost.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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dylmr2.f90
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A few modification aiming at the solution of PAW convergence problems, not yet definitive.
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2007-12-04 14:20:36 +00:00 |
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erf.f90
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erf: cleanup, all constants brought to 16 significant digits
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2007-06-20 14:38:46 +00:00 |
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flush_unit.f90
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More preprocessing and installation cleanup (or maybe messup)
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2006-09-29 15:25:53 +00:00 |
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functionals.f90
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A new LDA-like XC functional with finite size corrections (contributed by
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2008-06-27 08:52:38 +00:00 |
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gridsetup.f90
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- small changes for block-like parallelization of diagonalization
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2007-08-09 20:29:41 +00:00 |
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iglocal.f90
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Added missing copyright notice
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2005-03-21 14:26:31 +00:00 |
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ilcm.f
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O-sesame
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2003-01-19 21:58:50 +00:00 |
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indxg2l.f
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Support for SGI Altix (Martin Hilgeman) - see cpdocs/ChangeLog
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2004-02-26 16:26:48 +00:00 |
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indxg2p.f
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Support for SGI Altix (Martin Hilgeman) - see cpdocs/ChangeLog
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2004-02-26 16:26:48 +00:00 |
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indxl2g.f
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format is now compatible with both f90 free format and f77 fixed format
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2006-09-14 16:28:00 +00:00 |
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infog1l.f
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format is now compatible with both f90 free format and f77 fixed format
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2006-09-14 16:28:00 +00:00 |
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infog2l.f
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format is now compatible with both f90 free format and f77 fixed format
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2006-09-14 16:28:00 +00:00 |
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inpfile.f90
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- added subroutine to read -northo XX or -ndiag XX command line parameter
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2008-04-06 19:17:16 +00:00 |
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int_to_char.f90
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More cleanup from Axel:
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2006-12-11 10:19:53 +00:00 |
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invmat.f90
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Revert: it looks like n=3 actually *is* the most common choice
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2008-05-29 12:19:30 +00:00 |
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invmat_complex.f90
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Projwfc generalized to noncollinear and spin-orbit cases (still experimental).
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2006-01-20 14:28:51 +00:00 |
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lapack_all.f
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Removed zlaswp wich I just added lapack_atlas
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2008-05-29 12:51:19 +00:00 |
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lapack_atlas.f
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1. in lapack_atlas.f: recently added zgbtrf requires missing zlaswp
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2008-05-29 12:15:46 +00:00 |
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lapack_mkl.f
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Oops, zgesvd added where it is needed (together with many other routines)
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2004-02-11 10:10:08 +00:00 |
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latgen.f90
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Added further check to triclinic case, as suggested by Javier Montoya
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2008-07-22 09:32:29 +00:00 |
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linpack.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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localdim.f90
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- adding dimension and mapping functions required to interface QE with SCALAPACK
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2008-10-22 12:16:27 +00:00 |
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localindex.f90
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- adding dimension and mapping functions required to interface QE with SCALAPACK
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2008-10-22 12:16:27 +00:00 |
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lsda_functionals.f90
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xlf doesn't like real exponents in the definition of a parameter
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2007-10-01 13:00:50 +00:00 |
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make.depend
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Two CP wrappers moved to a more appropriate (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) location
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2008-06-26 18:16:08 +00:00 |
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matches.f90
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Functions "capital" and "matches" taken out of module "parser"
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2004-05-19 16:56:56 +00:00 |
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more_functionals.f90
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Two CP wrappers moved to a more appropriate (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) location
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2008-06-26 18:16:08 +00:00 |
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npreroc.f
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Support for SGI Altix (Martin Hilgeman) - see cpdocs/ChangeLog
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2004-02-26 16:26:48 +00:00 |
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numroc.f
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O-sesame
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2003-01-19 21:58:50 +00:00 |
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ownerof.f90
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Axel's patch: removal of unused variables, replacement of variable "index"
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2006-11-27 15:06:51 +00:00 |
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recips.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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remove_tot_torque.f90
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Added a routine to remove the total torque acting on the atoms of an isolated
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2006-06-13 18:10:02 +00:00 |
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simpsn.f90
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Fixes: ld1 test of upf types was not working anymore (same as reason as CP).
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2007-11-21 10:39:48 +00:00 |
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sort.f90
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More cleanup from Axel:
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2006-12-11 10:19:53 +00:00 |
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sort_gvec.f90
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More patches by Axel: all occurrences of "index" replaced by "idx".
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2006-12-01 14:41:55 +00:00 |
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sph_bes.f90
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The Ylm used in Berry's phase calculation were inconsistent with the
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2007-10-30 08:18:46 +00:00 |
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sph_dbes.f90
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More spherical bessel cleanup
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2006-07-27 17:06:26 +00:00 |
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startup.f90
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last end --> end subroutine [Gerardo]
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2005-05-12 15:32:15 +00:00 |
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syncronize.f90
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last end --> end subroutine [Gerardo]
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2005-05-12 15:32:15 +00:00 |
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transto.f90
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- more informative error message
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2007-03-01 09:52:12 +00:00 |
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volume.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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xerbla.f
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May be useful to have a copy in case of trouble with libraries
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2006-10-23 12:31:09 +00:00 |
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ylmr2.f90
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The Ylm used in Berry's phase calculation were inconsistent with the
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2007-10-30 08:18:46 +00:00 |
b1b1e64797