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8 Commits

Author SHA1 Message Date
cavazzon 59b4f60f8b - FPMD/CP variable "nbnd" and "nelec" are computed automatically if 
not specified in the input, like in PW
- FPMD/CP directory for restart file now could be specified with
  the input parameter "scradir" in the control namelist
- FPMD: NEB is working again!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2051 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-27 16:09:03 +00:00
kkudin 62404499fd Added ind_bck array to be used with the CP code. The main purpose is to 
be able to print atoms in the input order with atomic labels (and not
sorted). Subroutine print_pos_in needs to be uncommented in cpr.f90, for
now it is not activated in order to double check possible compatibility
issues with other codes. When activated, the file *.pos will have positions
in angstroms readable by any XYZ reader.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1967 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-21 22:37:33 +00:00
ballabio d214f05b60 last end subroutine --> end subroutine name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1874 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 14:02:51 +00:00
cavazzon a99e6d677a - minor bug fix, printing occupation numbers when using pools 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1852 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-10 09:46:49 +00:00
giannozz a1e3cce6d3 More nameless END MODULE 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1761 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-25 15:51:12 +00:00
cavazzon 1733abe068 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 
- some subroutine shortened and simplyfied to make compilation easy


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1559 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 10:53:46 +00:00
cavazzon 3b22ff0108 - FPMD/CP more merging 
- new module for merged FPMD/CP restart subroutines
- starting work on XML restart/punch  (cp_restart.f90)
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1443 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-15 12:13:22 +00:00
cavazzon 1be2feeb88 - more mergings between CP and FPMD 
- initialization (both code uses the same ggen)
- now FPMD initializes the small-boxes too (required for untrasoft pseudo)
- print out


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1186 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-27 10:20:42 +00:00