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1098 Commits

Author SHA1 Message Date
kokalj 7d3aee626c changing doc-def/input_xx.xsl to dev-tools/input_xx.xsl 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8489 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 12:07:16 +00:00
marsamos d909171c23 some cleaning of Doc's Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8484 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 11:10:18 +00:00
giannozz c02a66705c Some more files moved to their final locations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8481 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-19 20:22:56 +00:00
ccavazzoni d4657ac490 - better openmp parallelization of drhov, 
especially when NCPP pseudo are used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8446 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-15 09:43:59 +00:00
giannozz aec3ca4aaa "informations" => "information" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8402 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-07 20:52:41 +00:00
giannozz db8fe12f1f Speedup of force calculation in CP+U. Already on moderate-size systems, O(100) 
atoms, most of the time is spent in unparallelized and little-optimized loops 
needed for the Hubbard contribution to forces. This simple optimization cut 
the total time by a factor 4-5! More work is needed, also on PWscf


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8362 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-23 17:45:56 +00:00
giannozz d6b704074c Max number of occupations specified (it was written only in the code) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8343 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-15 17:10:47 +00:00
marsamos 3f7a70ab9a EPW trunk set as svn:external 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8329 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 11:32:03 +00:00
ccavazzoni b239170ec2 - descla descriptor passed as an argument rather than used through "use" keyword 
(reducing dependencies).
- Subroutines moved from mainvar.f90 to cplib.f90.
- More check on arrays allocation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8320 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-11 09:05:59 +00:00
ccavazzoni 18485aa4f8 - some more openmp parallelization (to speedup pseudo interpolation tables) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8319 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-11 09:01:24 +00:00
ccavazzoni b0f80f47c0 - new random wave function initialization (activated with __NEW_WF_RND) 
independend from G vector order and distribution. Useful for debugging.
  



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8318 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-11 08:38:40 +00:00
giannozz f2c5bb8096 Harmonization of conversion constants: debye => au_debye 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8282 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-27 20:38:08 +00:00
giannozz e2e4bb5081 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8232 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-08 15:12:40 +00:00
giannozz 2587a5e5ac Minor cleanup: there is a single global variable for atomic masses, and 
this is in atomic mass units (amu). Masses in atomic (Ry or Ha) units 
are local variables. Should be safe but no warranty. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8126 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-31 10:54:04 +00:00
giannozz bfb1867161 MInor cleanup of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8123 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-30 20:27:57 +00:00
marsamos f30673ef87 clean symlink in main bin dir for CPV exe 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8111 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 15:24:01 +00:00
marsamos e2a1cc42ec erased Using CP part in main doc. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8109 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 13:58:11 +00:00
marsamos 0b4798f3cd CPV Doc now in dir CPV/Doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8108 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 13:54:25 +00:00
marsamos db2ca81972 CPV changed in dir structure. Working src, examples and tests 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8107 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 12:46:21 +00:00
ccavazzoni fc10fec894 - cleanup and more interfaces for external subroutines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8083 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-12 11:08:09 +00:00
giannozz 0a30d23113 Merged a small part of the input reading between PW and CP. Beware unexpected 
side efects in parallel execution (ther shouldn't be an, though, since CP does
not work with images rigth now)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8076 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 14:59:43 +00:00
giannozz 2b1c3a67cf Variable cell_symmetry removed. There is still a problem with electric fields. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8072 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 07:06:07 +00:00
giannozz 884eb9dc05 Generation of crystal structure merged between CP and PW. Not sure it works 
in all combinations of possible cases. At least, it doesn't seem to be more
wrong than before. An undocumented option in CELL_PARAMETERS has been
documented, its behavior aligned with the expected behavior based on previous
documentation. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8063 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-08 15:44:00 +00:00
giannozz 84b3694fdf Printout and check while reading pseudppotentials in CP re-instated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8060 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-08 08:44:31 +00:00
giannozz 8ccaa62027 Merged PW and CP versiobs of read_pseudo.f90. A few printouts and checks 
previously made in CP are still missing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8057 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-07 19:37:01 +00:00
giannozz 97bb4f2613 Cleanup of pseudo_dir hack. Now: pseudo_dir is what was read from output; 
pseudo_dir_cur is where PP files are after a restart.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8055 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-07 07:25:02 +00:00
giannozz c9ef03d021 Verbosity control merged between PW and CP; removed undesired dependency of 
xc_vdw_DF on input_parameters


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8054 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-06 08:43:02 +00:00
ccavazzoni 4f057fe55f - clean up, removing unnecessary global variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8053 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-05 16:14:42 +00:00
giannozz 779fad75ad Cleanup: modules energies and printout_base moved to CPV where they are used. 
The only variable used in all codes, "title", moved to a new module run_info
in Modules (it may in the furture contain more stuff).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8044 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-03 19:16:03 +00:00
ccavazzoni bcf1ec0ad6 - cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8043 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-02 16:24:10 +00:00
giannozz f956096e10 Indentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8041 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-02 10:17:41 +00:00
giannozz d1462b7a1a Serial compilation fixed - note that CP+W+hybrids is expected to work 
only in parallel


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8039 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-02 08:40:01 +00:00
giannozz 95129eab24 Final additions for the CP+Wannier+hybrid functionals. Changes to funct.f90 
are temporary and will disappear soon. All other CP functionalities should be
unaffected.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8038 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-02 06:45:16 +00:00
giannozz 096f91c92b Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8035 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-01 15:05:06 +00:00
giannozz acee50c957 Second batch of changes and additions needed for hybrid functionals with 
Wannier functions in CP. None of these should have any effect on the other
functionalities. In order to locate changes, grep for "Kong"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8032 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-01 09:57:39 +00:00
giannozz 5fc5af1026 First batch of changes needed for hybrid functioonals in CP using Wannier 
functions - courtesy of Xifan Wu (Temple U.), Lingzhu Kong, Zhaofeng Li
(Princeton U.). There should be no effect on other functionalities.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8029 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-31 12:24:24 +00:00
ccavazzoni cb96f30caf substituting the integer array containing the 
informations about the parallelization of the linear algebra operations with a data type.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8002 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-24 21:56:14 +00:00
ccavazzoni 3a434c4002 an automatic reallocation and recalculation of 
pseudopotential tables has been implemented.
This is very useful for Parrinello-Rahman and
other variable cell simulations.
This should eliminate the tedious CRASH
appearing when the cell squize too much
with respect to the original cell.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7993 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-20 13:18:00 +00:00
ccavazzoni d1bfd1a41b - smallbox_grid variables substituted with structure dfftb (as for dense and smooth grid) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7981 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-16 17:14:59 +00:00
ccavazzoni 8040dea31d - grid data structure merged with the fft data structure. 
Now all variables regarding real space grid, fft and 
  their parallelization are contained into the objects:
  dfftp (dense grid) 
  dffts (smooth grid)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7973 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-14 22:14:15 +00:00
ccavazzoni 930828018e - real space grid variables (nr1, nr2, ecc...) substituted by a data type. 
Further changes will follow in order to reduce dependencies and 
  duplicate variables (especially with dfft data structure) 
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7961 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-10 20:56:44 +00:00
marsamos f83cfca2a0 open_input_file modified to automatically detect xml. There is no nedd 
for arg -xmlinput now.
all routines calling find_free_unit or trimcheck have been
modified. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7926 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 15:27:16 +00:00
giannozz 6756d3059e A few absurd error messages made less absurd 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7885 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-16 19:57:40 +00:00
ccavazzoni 2df0783e4b changing name to the function spline to avoid conflicts with 
other external definitions of function spline


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7857 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-11 11:27:40 +00:00
giannozz 59b91676ae Add "/" if missing at the end of pseudo_dir and outdir, as in PW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7834 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-05 19:07:50 +00:00
giannozz d023969d21 Yet another bug in CP+LDA+U: one of the last "fixes" was incomplete. Forces in 
the spin-polarized case were no longer crashing but they were still wrong 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7829 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-02 14:45:29 +00:00
giannozz 33edfde17a Previous fix was breaking the case nspin=2. Not that it works yet, but 
at least, in the case nspin=2 but no spin polarization, we get the same 
results as for nspin=1


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7817 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-24 08:59:58 +00:00
giannozz d41da66c29 Apparently CP was calculating DFT+U forces in Ry and adding term to the 
other terms in the forces, all in Ha !!! 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7815 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-23 20:19:31 +00:00
marsamos b077c491e5 forgot to clean patches before commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7786 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 09:39:46 +00:00
marsamos 051b652b95 deleted old GIPAW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7785 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 09:38:53 +00:00