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Author SHA1 Message Date
giannozz a3a39fc998 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 
CMPLX is explicitly typed, blas/lapack are lowercase (consistently with
the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5789 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-01 14:26:46 +00:00
giannozz 45ae58d60b All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 
Please do not re-introduce old-style syntax. A uniform syntax allows
if the need arises to change the precision in less than no time.
Courtesy of Pascal Thibeaudeau. Modules/ directory only.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3964 c92efa57-630b-4861-b058-cf58834340f0
 2007-06-11 17:13:15 +00:00
giannozz 6e55c387ee Axel's patch: removal of unused variables, replacement of variable "index" 
with a less dangerous "idx" ("index" is an intrinsic: some compilers may
complain, or even do strange things)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3574 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-27 15:06:51 +00:00
giannozz 2caa042612 PGI doesn't like "END INTERFACE some_interface" and apparently the 
standard is "END INTERFACE", period


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3433 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-04 14:56:35 +00:00
ceresoli 856d981df0 New function splint_deriv: compute spline's first derivative. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3393 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-15 08:02:57 +00:00
sbraccia 463d1d0f03 Cleanup of NEB code. Climbing image implemented also for the string method. 
Mariginal improvement of the broyden optimisation algorithm. The reference
output of example17 not yet regenerated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3033 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-21 03:44:20 +00:00
giannozz 3571a30d00 There was a copy of part of the splinelib module in PW/realus.f90. 
Now there is a single copy in splinelib, with a modified calling
sequence of 'spline'. There shouldn't be any side effects, but who
knows. Note that there are still two routines called 'spline' :
the other one is in PP/plotband.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2628 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-21 15:12:41 +00:00
giannozz f533b052d5 dbl => DP (defined as previously dbl was) 
syntax for declarations: real(DP), without "kind="


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-28 14:09:42 +00:00
sbraccia cef94b54cf Added a tool to generate a new path (what is actually generated is the restart file) starting from an old one. The new path is obtained through interpolation (cubic splines). The new path can be discretized with a different number of images (this is its main pourpose), images are equispaced and the interpolation can be also performed on a subsection of the old path. A self explanatory shell script is also included: it permits an easier manipulation of the input file. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@569 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-06 11:59:40 +00:00