scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
3,795 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

48 Commits

Author SHA1 Message Date
degironc 12461f1340 calculation of C6 vdW coefficent using the full dft response function added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3510 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-05 02:39:16 +00:00
dalcorso 9fd0e52af9 Small changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3283 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-26 11:42:50 +00:00
giannozz 8152ba7425 Minor documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3243 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-05 13:04:44 +00:00
giannozz 9862fe81d8 documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3130 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-18 16:10:12 +00:00
dalcorso 9a4e9abd6f make veryclean now cleans also the atomic examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3022 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-18 12:12:48 +00:00
giannozz 474f169b0b Allow noninteger valence charge for half core-hole PP generation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2593 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-15 10:31:59 +00:00
degironc 049229c9dc misprint corrected in test.job 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2532 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-30 17:35:15 +00:00
degironc b97c9b3fd2 Calculation of the frequency dependent atomic polarizability and van der Waals 
C6 coefficients using Thomas-Fermi + vonWeizsaeker approximation for the
kinetic energy functional is implemented in atomic code.
A directory with some examples is added in atomic_doc
Contributed by Huy-Viet Nguyen (SISSA).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2510 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-24 16:11:56 +00:00
giannozz 0ef3031e35 Documentation updated, more exoplicit messages 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2389 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-28 15:30:10 +00:00
giannozz 58ab6ae3b3 All-electron examples updated. Examples for h and he yield lousy results: 
what about better examples?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2387 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-27 09:23:18 +00:00
giannozz 74928fdd23 Ecxamples for PP generation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2386 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-27 08:51:45 +00:00
giannozz 1e37df789f Also updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2385 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-27 08:23:01 +00:00
giannozz b8e18718d3 Examples for pseudopotential testing updated - please verify 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2384 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-27 08:14:14 +00:00
giannozz 8635d3c4a8 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2307 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-19 15:04:57 +00:00
giannozz c2fcacce82 Units were unspecified 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2302 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-18 16:03:44 +00:00
giannozz 192e25de00 Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2215 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-24 10:06:49 +00:00
degironc 5eeb9dc16d Optimized Effective Potential implemented in the atomic code 
currently :
 - ONLY for all-electron calculations
 - ONLY for non-relativistic case
 - determination of the exchange potential in the tail region tends
   to be ill defined ... rmax not too large are tipically needed

 sdg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-12 14:37:55 +00:00
giannozz 1a529cf2a2 Update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2005 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-08 13:53:45 +00:00
giannozz 79bc1e5580 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1927 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-01 15:06:24 +00:00
dalcorso e110438242 Small change in the documentation and output of the atomic code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1848 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-04 14:24:24 +00:00
giannozz 7d388c610e No reason to stick to formatted read in atomic code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1796 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 12:50:03 +00:00
giannozz 6e9bf7968e Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1675 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-04 14:18:39 +00:00
giannozz 159d490f48 Documentation and tests updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1638 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-11 11:26:31 +00:00
giannozz e7178b6f16 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1631 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-09 13:38:05 +00:00
fratesi 907270f56b Updated documentation. 
G.F.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1628 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-08 15:32:53 +00:00
fratesi 44a8454290 Adding a test for PAW atomic setups, generation and test 
G.F.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1627 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-08 15:13:17 +00:00
giannozz 18121becfe Atomic tests updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1624 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-08 13:33:21 +00:00
giannozz 2454be0dae ATomic tests updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1623 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-08 13:29:54 +00:00
giannozz e3df014b41 Atomic examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1622 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-08 13:26:20 +00:00
dalcorso a8ba8cc2ef The atomic code now uses the PW Modules to read UPF pseudopotentials. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1615 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-04 10:43:23 +00:00
giannozz c0dc0fc3a2 Bad default for relativistic/nonrelativistic atomic calculation 
Misc documentation updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1613 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-03 09:07:42 +00:00
giannozz 0bab56d608 Atomic code documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1600 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-31 18:54:18 +00:00
giannozz 140b30e033 More PP copde cleanup - almost all functionalities restored 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1585 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-28 14:30:50 +00:00
giannozz 838f1b0fdb Atomic cleanup again - one obvious bug fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1583 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-27 18:45:08 +00:00
giannozz d7aff020e9 Cleanup of the atomic/pseudopotential code and of its input - 
not yet finished


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1582 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-27 18:15:56 +00:00
giannozz d517351c51 Minor documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1539 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 16:34:09 +00:00
giannozz b2f1252ed0 Electron-phonon coefficient calculation should work also after a restart 
(to be tested). Makefile and ChangeLog cleanup

Per favore scrivete qualcosa nel ChangeLog quando fate qualcosa
e verificate che tutto compile quando aggiungete roba - PG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1413 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 17:48:04 +00:00
dalcorso 890870875d Bug fix: the lenght of dft in readpseudo was 50. Problem 
introduced by merging ld1 with PWscf.
Added few additional checks for pseudopotential generation.
Clean-up. Some routines are in flib.
p wavefunctions added to the Pt pseudopotential.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1406 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 08:55:28 +00:00
profeta f4ea0a0209 Add exemple on Si for the generation of pseudopotentials and reconstruction 
file for PAW calculation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1148 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-20 15:04:16 +00:00
giannozz 425abedc50 Documentation for pseudopotential generation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1099 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-27 06:33:27 +00:00
giannozz 486cc63546 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1063 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-13 17:32:22 +00:00
giannozz 37727d140b Troullier-Martins sort of working, more cleaning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1054 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-09 14:23:22 +00:00
dalcorso c276476b19 Pt spin-orbit pseudopotential generated with the d8s2 configuration. 
Slightly more transferable.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1052 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-08 15:40:07 +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
dalcorso 3741c3f5cd Update of the output files. Added the possibility to write on file 
the beta functions (file_beta), the qvan functions (file_qvan),
the chi functions (file_chi). (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@982 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-21 07:34:34 +00:00
dalcorso 449db69f4f Updated reference output with changes due to the change of the 
orthogonalization of the wavefunctions.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@907 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-21 16:39:55 +00:00
giannozz a75c83beb2 Merged noncolinear and colinear symmetries (routines sgama, irrek). 
Variable degspin removed, constant degspin=2 left.
Please check for unintended effects!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@906 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-21 16:19:20 +00:00
giannozz 1ec488e8f9 Tests and documentation for atomic code added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@902 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-20 13:25:37 +00:00