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17 Commits

Author SHA1 Message Date
ceresoli c61b12e331 paw.f90, init_paw_1.f90 and init_paw_2.f90 in PW/, moved to GIPAW/ 
and renamed (paw -> gipaw). This is to avoid misunderstandings with
the upcoming PAW implementation. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4403 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-06 15:15:49 +00:00
seitsonen 393172e86f - Fixed some parallellisation issues in 'g_tensor_crystal.f90' 
- Added a routine needed in 'Makefile'
 - Added one missing default value in 'gipaw_module.f90', 0th version
     of the routine for check symmetries incorporated
 - Minor change of variable in 'suscept_crystal.f90' (in order to be
     consistent with 'g_tensor_crystal.f90')

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4304 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-03 18:04:37 +00:00
ceresoli cb84f0dc10 GIPAW updated to comply with the new radial_grids module. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4185 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-28 13:07:34 +00:00
ceresoli 01069603f2 Small changes. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3947 c92efa57-630b-4861-b058-cf58834340f0
 2007-05-15 09:18:06 +00:00
seitsonen 66013077c4 - Removed unused variable 'npool' 
- Rationalised the lines with 'USE'

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3933 c92efa57-630b-4861-b058-cf58834340f0
 2007-05-10 12:33:07 +00:00
ceresoli a87a1a0016 isolve (diagonalization method) now in input. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3887 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-30 13:27:25 +00:00
ceresoli 4c0966cf16 Print total isotropic chemical shift. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3884 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-29 09:25:39 +00:00
ceresoli 57c583ecee Some I/O fixes (nwordwfc). (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3880 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-28 11:50:04 +00:00
ceresoli 9c268b5775 Finally got GIPAW working again! Actually, by working I mean "running" 
without producing garbage. Tomorrow I will check whether numbers are
coming out correct. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3860 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 13:48:57 +00:00
ceresoli 50d7de6418 Trying to stay up-to-date with the recent CVS changes. Gipaw compiles 
cleanly but doesn't not working at all!
I give up: I'm going in vacation for the next few days. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3814 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-23 15:32:08 +00:00
seitsonen f70b7dc57e Changed the data types in the PAW reconstruction; now there is one major 
data type for a species and an array to store this data for all species.
Seems to compile and run 'pw.x' correctly, some other problem in GIPAW/NMR...?

        apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3803 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-21 16:54:18 +00:00
giannozz 6357befd22 Axel's patch for single-precision constants (please do not add more!) 
GIPAW/make.depend added to CVS, like all others - should be updated
when dependencies change using "./makedeps.sh GIPAW" from the root
directory of QE


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3724 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-30 10:38:10 +00:00
ceresoli 32bc3ed173 Small ``cosmetic'' changes. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3714 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-25 09:45:09 +00:00
seitsonen de86de708b - added EFG into the 'Makefile' and the main routine in 'gipaw_main.f90' 
- changed the name of main routine from 'do_efg()' into 'efg()', had to
    change the name of the array 'efg' into 'efg_total' as a consequence

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3691 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-18 14:22:48 +00:00
seitsonen 7bad4dc1d3 - Changed from 'c' to 'alpha' as the units 
- Cleaning up the code

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3681 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-17 14:37:20 +00:00
seitsonen 180f6aea6b - changed all 'nmr_*' and 'magn_*' into 'gipaw_*' for all references to the 
main code
 - 'compute_sigma.f90' containts all the three components of the sigma
     tensor, thus the filename was changed

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3663 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-15 11:45:23 +00:00
seitsonen f926db4ce1 Initial release (previously developed against tag QE-3-1-1 in directory 
NMR_new).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3662 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-15 11:29:24 +00:00