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Author SHA1 Message Date
giannozz 192b4b2ad1 Check on input variable consistency displaced to where it belongs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7835 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-05 19:36:23 +00:00
giannozz 3bf3779e80 No reason to print the pseudopotential file name twice, first while reading 
and then during the summary. Slash added at the end of pseudo_dir if missing
(in the same way as for tmp_dir): no need to check for a slash at the end, or
to add one even if ot needed, all the time.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7833 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-05 08:37:47 +00:00
giannozz ef7df8146f Restored compatibility with files produced by previous versions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7831 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-02 19:06:43 +00:00
dalcorso 05d7a49112 Bug fix: A problem with the D_4h group when the matrices of the group are 
not in the same order as in the routine cubicsym. (thanks to Meenakshi Sundaram for reporting the problem).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7830 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-02 16:22:36 +00:00
marsamos c2064161cc ms2 changes in errore message. Riccardo di Meo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7828 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-01 12:54:10 +00:00
giannozz d5244a1c9e Misc changes to dynamics: 
1) in my opinion, the Andersen thermostat was not doing what it was 
supposed to do. Not sre now it does it, though.
2) the code now performs as many dynamics steps as required in input, 
even when restarting from a previous run.
3) Random number generator further randomized to prevent repeating the
same "random" configuration


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7824 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-27 18:35:35 +00:00
kucukben 8e11175671 check for inconsistency in DFT added also for nonlocal correlation 
(in principle redundant as the check is now already made inside
set_dft_from_name).
Added an output line specifying which pseudo is being read.




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7823 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-26 12:37:10 +00:00
giannozz 4bfa7c8abb Cleanup of force routine. Like for stress, if verbosity='high' the various 
terms of the forces are reprinted (before one needed to recompile with a
preprocessing option enabled)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7816 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-23 20:33:46 +00:00
giannozz f7bc02d757 The dnagers of cut and paste... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7798 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 15:08:29 +00:00
giannozz 6c92d606a7 Yet another problem with nk1 nk2 nk3 etc: example07 wasn't working any 
longer. Not a big deal, but it must be fixed. Tentative solution: 
keep track whether new values are read in yet another logical variable,
copy new values into internal variables if so, do not if not so. I hope
this is the good time...


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7797 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 15:04:29 +00:00
giannozz 863a50a17d "a_0" renamed "alat" in printout to prevent confusion with Bohr radius 
and to be consistent with documentation (upon advice from Nicola Manini)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7793 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 11:18:28 +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
marsamos fb29b5513e MS2 modif to setlocal Riccardo Demeo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7771 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-12 15:55:15 +00:00
giannozz 5470ff7c9c Standard for empty character variable is ' ', not '' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7766 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-11 08:03:44 +00:00
dceresoli 99fb6283e3 LDA+U at gamma, spin polarized: I think that the routine dndtau_gamma 
needs 'ik', because wg(:,ik) are different. Please, correct me if I'm wrong.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7764 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-10 15:24:58 +00:00
dceresoli 1f56d7f527 In case you want to debug the individual contributions to the forces. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7763 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-10 09:36:24 +00:00
kucukben dff434e74d Minor bug introduced in recent bugfix: nstep replaced with nrefresh 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7758 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-07 08:07:38 +00:00
giannozz ad1c08c29b Bug in damped dynamics: hessian matrix incorrectly reset. Courtesy of Nicola Manini 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7756 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-06 16:05:13 +00:00
giannozz 77e2b3d9ec Variables nk1,nk2,nk3,k1,k2,k3, moved from tetrahedron module into module 
start_k (where they belong) and a separate file; in the phoon code they are
no longer stored into input_parameter (which must disappear from everywhere 
except input-related routines).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7751 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-05 14:25:03 +00:00
marsamos 6bcd1986b7 exx allocation problems with NEB solved. bug reported by Hannu Komsa 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7746 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-05 11:38:48 +00:00
kucukben f7c36504f1 adding missing broadcast in a recent commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7731 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-02 11:19:24 +00:00
dalcorso 694d6f8690 Bug fix: a missing broadcast in a recent commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7730 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-01 16:48:58 +00:00
giannozz ed9cb1977a Oops...exx_deallocate => deallocate_exx 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7725 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 07:08:12 +00:00
kucukben 82517fbc5e assume_isolated flags are stored and read on restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7724 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 07:04:39 +00:00
giannozz 7afc1f17fd Variables allocated for exact exzchange calculations are deallocated at 
the end. This should make NEB calculations with exact exchange possible
(so to speak); make.depend updated again


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7720 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 14:03:25 +00:00
riccardo 606907887b Added missing file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7716 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 11:18:05 +00:00
giannozz ced0d11655 make.depend updated - must be done every time somwthing is moved around 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7713 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 10:59:26 +00:00
riccardo f008b406f5 Removed files from PW and moved in Modules, added reference 
in funct.f90



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7711 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 09:15:55 +00:00
riccardo bc21554b27 Added the non-local (nlc) flag to the dft definition. Now PP and dft 
needs five interegers to be fully defined (all the back-compatibility
has been respected).

Added drivers and functions to implement new non-local functionals.

Added the vdw-DF2 (to test).

Fixed how shortnames are handled in input (funct.f90)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7706 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-27 15:18:18 +00:00
giannozz 4d43cb5aa7 Fixed possible crash in variable-cell calculations when the final cell volume 
is larger than the initial one - not sure it works in all cases, though


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7702 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-26 15:04:39 +00:00
oliviero 83a97fc690 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 
#ifdef __SOLVENT ... #endif blocks, so no difference in the final code for the users. Modified the Makefile and PW/Makefile to 
generate a libsolvent.a library, but only in the case where a Solvent/ directory is present in the base qe directory. 
Most of the modifications are small calls to solvent subroutines, in a few cases (in the files PW/makov-payne.f90 PW/v_of_rho.f90 
and PW/gradcorr.f90 ) some PW subroutine have been "duplicated" and modified to perform tasks required by the solvent, 
but of possible general interest. Still, all these subroutines are within #ifdef __SOLVENT #endif blocks. 
To avoid confusion, in the future these subroutines may be moved to a specific solvent_utilities.f90 file to be included in the 
PW/ directory. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7691 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 16:12:36 +00:00
giannozz 51fc36a1b9 Fixed nasty out-of-bound error in PW/scale_h.f90, affecting variable-cell 
calculations (thanks to Cezary Sliwa who reported it). Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7690 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 15:06:04 +00:00
marsamos f783313d6f added if(not allocated) to arrays in kernel table 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7688 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-18 06:59:59 +00:00
brandoncwood d1c9ea9211 Added subroutines for Effective Screening Medium method 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7687 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-15 19:17:09 +00:00
dceresoli 125df055bb Small workaround for GIPAW, I hope it doesn't affect other parts 
of the code. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7685 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-14 16:58:25 +00:00
marsamos 262498944e rho%of_g(1,1) and rho%kin_g(1,1) replace with rho%of_g and rho%kin_g due 
to compilation problems with gfortran. Makefile added libpw.a in vdW_kernel_table.x
due to parallel compilation problems. Notification and solution proposed by 
Riccardo Dimeo.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7681 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-12 13:24:12 +00:00
giannozz beb1c49cb1 Questionable English 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7676 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-08 15:46:18 +00:00
giannozz b7a3376e1a The last LDA+U bug fix was not doing what it was supposed to do 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7651 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-01 10:23:19 +00:00
giannozz 0c1018cb50 Cleanup: removal of references to input_parameters and to my_image_id 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7645 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-30 19:36:55 +00:00
giannozz 2d02c77ec4 Removal of unused modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7644 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-30 19:16:24 +00:00
marsamos 26648245ab me_image replace with ionode in weights. eliminatinted obsolete me_image 
in rotate_wfc and cegterg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7641 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-30 10:23:57 +00:00
marsamos 0d39e04efe use int_to_char in pw2casino interface, exx mp_sum on inter_image_comm commented 
dynamics with compilation -DEXX is working


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7640 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-30 10:14:34 +00:00
degironc 70c6284874 BUG FIX: 
in the lda_plus_u case, if starting_ns_eigenvalue and mixing_fixed_ns
are both defined the enforced ns occupations are the input and not
the default ones.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7638 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-29 21:27:51 +00:00
dalcorso 3fb7eeefcc Misleading error message corrected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7635 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-29 14:08:02 +00:00
marsamos 1ea715a70f check for exx with images commented in exx.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7624 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-28 12:18:36 +00:00
giannozz 90e75439b4 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7620 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 18:35:26 +00:00
giannozz 61c03c6e87 Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7619 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 18:27:25 +00:00
marsamos b118f3a1d1 some cleaning related to lpath and exx with images 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7617 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 16:39:41 +00:00
marsamos 1317623ad6 images in pwscf coherent with phonon.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7616 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 15:48:20 +00:00