scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
417 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

10 Commits

Author SHA1 Message Date
giannozz d49cc4fa3b Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@397 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-14 14:04:27 +00:00
cavazzon cbff0f48de different modules containing filenames and directories 
substituted by common module:
Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@317 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-23 14:45:12 +00:00
giannozz edf40097d7 Integer overflow in memory.x fixed (Adriano Mosca Conte) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@299 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-02 14:17:19 +00:00
giannozz d0706224d4 Version number centralized in Modules/version.f90, updated to 1.3.0 
Auxiliary programs in pwtools/: equation of state (ev.x),
distances/angles (dist.x), k-point generation (kpoints.x).
D3 fixes (maybe). Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@291 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-29 17:15:25 +00:00
giannozz 1d7e5f79e5 Misc minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@224 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-03 12:44:03 +00:00
giannozz 74b714b4e4 memory estimator should work for parallel machines as well 
updates to manual


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 16:08:29 +00:00
giannozz aef2705d46 Davidson modified to use less memory in non-US calculations 
(involves changes in several routines)
Option "nooverlap" for Davidson removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@215 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-22 10:18:38 +00:00
cavazzon 23aec87a2f - more performance issues 
- ifdef __PARA removed from the main subroutine of PW, Gamma, D3, PP, PH
  now startup is called both for serial and parallel codes.
- cfts_3 included in fft_scalar ( tested for __AIX )
- module pencils in serial executions is no more needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@189 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-28 07:23:04 +00:00
giannozz 126d78de8a FFT : Cern fft, option NOPENCILS removed 
Make.ibmsp modified to work without modifications for all codes
Misc minor changes. Initialization to zero added to regterg as well


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@179 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 19:34:27 +00:00
giannozz 4d60840971 Makefile fixes (PP, PH, D3, Gamma) 
Calls to allocate_fft, ggen moved out of setup.f90
Minor change in mix_rho to reduce memory use
CPV: Exch_corr: gradr not deallocated in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@175 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-21 20:42:34 +00:00