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Author SHA1 Message Date
giannozz fef27547bb Mistake in the new functional pbeq2d 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9424 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-12 17:01:06 +00:00
giannozz 30cd3a76b0 Minor cleanup; integration routine prepared for dealing with even 
number of grid point (still commented out). I think we should figure 
out which integration routine is the best and stick to it: there are
two simpson-style routines that yield slightly different results


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9416 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-10 15:36:39 +00:00
giannozz 866702e9bf Minor changes: source "normalization", documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9411 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-05 20:19:51 +00:00
marsamos 31f09febfd added relax cell with constrained area for 2D systems 
contribution from Richards Charles Andrew,
Department of Physics, University of Pretoria
South Africa



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9410 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-05 14:45:57 +00:00
riccardo 11e6ab0b2a New definition of rPW86 functional, where the LDA part has been removed 
from the GGA definition. The inclusion caused some integration errors



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9380 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 11:14:29 +00:00
dalcorso 33b724aac3 Atomic weights updated to element 109. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9239 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 13:23:05 +00:00
giannozz 54da68f234 List of elements extended to element 109 (now you can study Meitnerium-Hassium 
alloys)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9169 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-10 08:49:53 +00:00
giannozz 359f01fc56 First attempt to write the input data for generation into the 
pseudopotential file - sems to work 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9138 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-28 22:10:45 +00:00
giannozz dbe8fdcf3c New functional PBEQ2D (PRL 108, 126402 (2012)) courtesy of Letizia 
Chiodo - untested for now


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9108 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 16:54:48 +00:00
ccavazzoni 3072a444e0 - yet another communicator, between images and pools, to parallelize 
over perturbations in linear response codes like recomb
  Contributed by Marco Govoni



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9035 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-25 06:46:17 +00:00
giannozz de7b82c60c makedeps.sh wasn't working as expected, make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9016 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-20 17:34:00 +00:00
giannozz f231e7f158 Added SO-GGA and M06L meta-gga, contributed Yves Ferro. Missing 3/5 
factor added to potinit. For some obscure reason this produces a worse
starting point in the current metaGGA tests. M06L is numerically very
unstable: there is still something to be understood about the correct
implementation of metaGGA


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8993 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 09:26:40 +00:00
spigafi 3878febb32 OpenMP improvements for stresses and forces calculations. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8685 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-18 14:49:55 +00:00
giannozz af20c5cc65 CP can now read PW data in the DFT+U case without crashing. It's a hack 
because the way ns occupancies are written to file is very questionable
and should be reconsidered. Cleanup: set_hubbard_l merged and moved to flib/

There are still incompatibilities between PW and CP data (e.g. wfcs 
in LSDA case cannot be read), and there will ever be until all I/O 
routines are completely merged (and not partially as they are now) 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8656 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-15 15:32:00 +00:00
paulatto e8df497cbc Safe lower bound for string check, or it may crash in phonon (phq_readin, line 488) if fildyn is too short 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8595 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-09 11:30:40 +00:00
paulatto 40b51af447 For a high enough value of n (~about 120 on my system) this function overflows and gives NaN. This should never happen in principle, but can happen in projwfc or similar if the compile 
r misreads the value of ngauss (e.g. if it is input a a float ngauss=0.d0).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8427 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-10 17:07:41 +00:00
dalcorso 13a671641f Problem fix: hse + lsda was giving NaN in some cases. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8264 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-21 16:41:56 +00:00
giannozz a0203f0e7c Added yet another ibrav=-5 : trigonal and 3fold axis along <111> 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8030 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-01 07:34:00 +00:00
riccardo 556e9b846f Added support for the C09 GGA Exchange functional, contribution by 
Ikutaro Hamada - ikutaro@wpi-aimr.tohoku.ac.jp



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8013 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-27 12:38:37 +00:00
giannozz 4b4b144691 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7930 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 17:13:58 +00:00
marsamos abef4fab91 moved test_input_file for testing xml from NEB to flib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7928 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 15:35:18 +00:00
marsamos 9566f7a717 trimcheck and find_free_unit now in flib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7925 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 15:24:48 +00:00
giannozz 16c44b5d85 Added trigonal R with threfold axis along 111 (ibrav=-5) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7920 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-30 15:38:44 +00:00
giannozz 59c8ac8b8a Fixed-volume variable cell optimization did not work with hexagonal lattices. 
The "corrected' version is likely sub-optimal, but it shouldn't make such a
big difference in practical calculations. Subtraction of isostatic pressure 
from stress moved out of the stress subroutine. Note that the call to the 
stress routine has changed (it has an argument now; since it is called by
pwscf.f90 only, not a big deal)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7888 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-21 16:53:36 +00:00
giannozz 0a4d5a9225 ibrav=-12 (as 12 with a and c axis orthogonal) seems to work 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7882 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-16 15:43:28 +00:00
giannozz 01a1070dbf Added ibrav=-12 for monoclinic with b as unique axis (i.e. orthogonal to a). 
ibrav=12 produces lattice vectors with b tilted axis and c unique axis.
This is the most common choice in crystallography. Documentation updated.
Untested.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7876 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-16 13:08:14 +00:00
giannozz dccc3276a8 vim 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7866 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-15 07:17:08 +00:00
giannozz f3c9916c0b If the specified input file does not exist, stop with error 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7844 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-08 17:06:05 +00:00
riccardo b9c4a57e4c Removal of debug messages 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7707 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-27 15:43:52 +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
marsamos db87bd9946 The large S limit was handled with a simple cutoff in expint 
IF(S.GT.10.D0) THEN
       S = 10.D0
     ENDIF
changed to a smooth cutoff
     IF(S.GT.8.3D0) THEN
        S = 8.572844D0 - 18.796223D0/S2
     ENDIF

HSE part of functionals.f90 change maxit=100 to maxit=200 and eps=epsilon(x) with
eps=1E-12



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7680 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-12 13:13:15 +00:00
dalcorso a0f7ba8052 Minor cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7368 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 16:13:41 +00:00
ccavazzoni a24e8e9de9 - bug fix, band parallelization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7363 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 00:16:58 +00:00
ccavazzoni ccae7894bc - added subroutine: get_arg_nbgrp 
to read infos about the number of band groups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7355 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-28 00:15:45 +00:00
nn245 c460bc9d83 Fix 'make depend' (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7190 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-03 12:39:51 +00:00
giannozz 69b734814f rgen.f90 moved from PW/ to flib/. This should solve the problem of circular 
dependencies between Modules/ and PW/. Other problems remain, though (see TODO)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7157 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-20 15:07:31 +00:00
giannozz 88e305088a No reason to have flush_unit.o in ptools.a and not in flib.a 
Maybe there is no reason at all to have two libraries


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7117 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-07 03:57:02 +00:00
giannozz b41ba40564 Harmonization of FFT grid variables with CP: 
nrx1, nrx2, nrx3 => nr1x, nr2x, nr3x
  nrx1s,nrx2s,nrx3s=> nr1sx,nr2sx nr3sx


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7091 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-18 16:48:39 +00:00
degironc 80455850a0 low level routines wgauss.f90, w0gauss.f90, and w1gauss.f90 (that only USE 
kinds and constants Modules) moved from PW to flib.
Makefiles updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7080 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-09 19:34:32 +00:00
giannozz 774ae7016e Unused routine removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6970 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-16 07:35:27 +00:00
dalcorso cca29d90bc The dynamical matrix is written in xml format if fildyn ends in 
.xml or in .XML and in the noncollinear case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6948 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 08:15:28 +00:00
sclauzer 16d307b440 Name of the input file may be too short if the full path to the file is given. 
Length adjusted to the standard for the other io files. GS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6924 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-22 12:46:46 +00:00
degironc 9f3d1501d9 when reading a filename as a string, remove inline comments in the input file 
defined as characters possibly present after an esclamation mark (!)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6848 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-18 13:44:05 +00:00
giannozz 7a187311db diropn moved from PW/ into module io_files (where it belongs). davcio also 
moved into file Modules/io_files.f90 but not inside module io_files. A better
place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of
changes but ne substantial or dangerous change.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-13 11:29:12 +00:00
giannozz 28b79decd4 Please put something sensible in the header of new files: date and copyright 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6834 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-13 08:31:47 +00:00
dceresoli ffc1aaaad7 Feature request from Intel: constant volume variable cell relaxation 
(cell_dofree = 'shape'). (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6815 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-04 15:43:06 +00:00
dceresoli 5662ad052e For large celldm(1), there was no space between ibrav and celldm. Fixed. 
Courtesy of E. Li.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6765 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-12 19:48:32 +00:00
giannozz 31bcc42b6d More minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6677 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-28 18:52:49 +00:00
giannozz 2f2af84beb Dependencies updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6675 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-28 18:15:54 +00:00
nn245 3f393f442b Cleanup of sources to simplify machine-parsing: PROGRAM name matches name of target executable, cleanup EXTERNAL statements (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6506 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 12:01:50 +00:00