scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
7,802 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

20 Commits

Author SHA1 Message Date
dalcorso 5f887a4e8e Bug fix: a problem with ld1.x in the parallel case. 
Cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6922 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-18 18:21:59 +00:00
nn245 d85ca20874 Some cleanup to simplify machine-parsing (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6580 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-31 10:04:40 +00:00
dalcorso 383e41a3d1 Cleanup of the atomic code. Repeated code moved to a single routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6313 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-25 09:50:47 +00:00
dalcorso 777dda8e12 Cleanup and small bug fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6299 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-15 14:27:31 +00:00
dalcorso a2b5ab5e50 Minor partial cleanup. Many routines declared unused variables. Many others 
could be cleaned.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5445 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 15:58:53 +00:00
dalcorso d8f34b8250 Bug fix. In some cases the pseudo logaritmic derivatives could be unprecise. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4287 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-25 09:47:42 +00:00
dalcorso c6a6955031 Clean up and small change. Now compute_phi stops if the wavefunction has 
nodes before r_c.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4196 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-03 06:32:31 +00:00
degironc a868a7d3a4 explicit declaration of variables in ld1inc in all routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4147 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-17 21:54:59 +00:00
degironc 6da8252f73 a radial_grid_type is introduced in Modules and used in atomic-related part 
many changes but results are identical before and after.
sdg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4127 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-12 00:08:53 +00:00
dalcorso ccf7f38cef The atomic code should now run on parallel machines or multi core processors. 
(No real parallelism implemented, so only one processor should be used.
More processors will not harm, but they do all the same calculation).
Changes:
mpi initialized and closed.
only ionode writes the output files.
input variables are read by ionode and broadcasted.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3983 c92efa57-630b-4861-b058-cf58834340f0
 2007-06-26 09:49:04 +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
giannozz b7d3d29b11 Added missing copyright notice 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1733 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-21 14:33:57 +00:00
giannozz 552a409910 Cleanup of the mess with spin-orbit and semilocal PP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1637 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-11 11:18:07 +00:00
giannozz cd1b0d4e72 Fixed some errors added with the last changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1601 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-31 22:07:24 +00:00
giannozz be7b9ddf8d pseudopotential code: input cleanup, simplified mechanism for file 
names, re-introduced the possibility to use different configurations
for PP generation and for PP descreening


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1599 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-31 18:53:24 +00:00
giannozz 29aaac751d Cleanup of the atomic code by Pascal Thibaudeau - mostly cosmetic 
but some calls to lapack could lead to problems for some compilers


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1504 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-10 15:33:00 +00:00
giannozz 1648ab6bf2 Patches from Axel Kohlmayer: 
- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-26 09:32:48 +00:00
giannozz ed40ead9a5 More cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1059 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-10 16:49:17 +00:00
giannozz b0e3b6aad8 - indentation, spelling 
- Troullier-Martins implementation (incomplete and untested)
- examples updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1049 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-06 17:21:27 +00:00
giannozz 0c5845465a PP generation code added in atomic/ - still some cleanup to do 
Please do not work any longer on the old branches!!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 15:33:08 +00:00