Commit Graph

8 Commits

Author SHA1 Message Date
giannozz 77648909ed Variable nrxxs removed from module gvect. Either the value in module
smooth_grid_dimensions or in dffts%nnr is used instead. Lots of changes
but nothing substantial. Beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7164 c92efa57-630b-4861-b058-cf58834340f0
2010-10-24 08:05:12 +00:00
giannozz bec462dfd2 More cft3/cft3 => fwfft/invfft
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7029 c92efa57-630b-4861-b058-cf58834340f0
2010-08-29 17:28:28 +00:00
giannozz e77d159823 Source normalization for VdW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6850 c92efa57-630b-4861-b058-cf58834340f0
2010-06-18 16:54:19 +00:00
dalcorso 79c630046d Previous commit was not completed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6003 c92efa57-630b-4861-b058-cf58834340f0
2009-10-14 14:43:03 +00:00
giannozz 45e4bf664b Final (?) calbec cleanup, update of make.depend files
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4539 c92efa57-630b-4861-b058-cf58834340f0
2007-12-19 17:47:12 +00:00
degironc d5387129e5 module scf has been separated from PW/pwcom.f90 (put in PW/scf_mod.f90) in
order to reorganize the variables needed for mixing and scf cycle.
More changes will follow....


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4379 c92efa57-630b-4861-b058-cf58834340f0
2007-10-31 14:28:18 +00:00
giannozz 19aaac89fa More miscellanous cleanup from Axel:
- disable locales via use of LC_ALL=C in all shell scripts
   (which will hopefully make sorted lists more consistent
    between people running with different locales).
 - remove redundant files from PW, NMR_new, VdW, VIB;
   rename subroutines if their functionality is noI
   unchanged from the original source it was taken from.
 - corresponding updates to Makefiles and dependencies.
 - whitespace cleanups (eleminate remaining tabs).
 - a few more float->DBLE


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3596 c92efa57-630b-4861-b058-cf58834340f0
2006-12-12 11:02:09 +00:00
degironc 72fab066cd Calculation of finite (imaginary) frequency molecular polarizability using
the approximated TF+vW scheme added.
One new subdirectory, VdW, and one new example, example34.
Contributed by V.H. Nguyen.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2994 c92efa57-630b-4861-b058-cf58834340f0
2006-04-03 10:33:22 +00:00