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Author SHA1 Message Date
giannozz 7ce7d161bf Makefile simplification: TOPDIR is used to define the same LIBOBJS everywhere. 
In case of trouble, see instruction in the make.inc file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12840 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-25 19:27:31 +00:00
puma 55d3a2f694 igk_k inserted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12562 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-06 12:14:42 +00:00
giannozz 02ce4df8d6 make.sys => make.inc. All other codes using make.sys should modify their build 
mechanism accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:26:50 +00:00
giannozz 083900417d More removal of I/O for index - harmless but please verify if head.x works 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12491 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-13 12:39:34 +00:00
puma 055f8e69b6 Oops 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12475 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-07 15:36:49 +00:00
puma d4bf8e349e Added support for SOC calulations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12469 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-07 13:39:53 +00:00
giannozz cabca0a6be Recently introduced and no longer needed hack removed. Cleanup: it is not a 
good idea to call "h_psi" a routine that does something related to but 
different from H\psi. Corrected a few grossly wrong comments.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12440 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-28 20:36:34 +00:00
giannozz df30a665aa Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 14:53:38 +00:00
timrov 96e5da1539 Moved the "lrpa" variable from the module "control_ph" to the module "control_lr". 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12149 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-20 17:34:35 +00:00
giannozz 1fea499fae Since we are in the process of moving stuff around, I think it is a good 
moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more. 

Packages using QE routines should just remove links to flib/flib.a.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-26 12:51:02 +00:00
ccavazzoni 0ac39fc1d3 - again LAXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12060 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-23 20:08:09 +00:00
degironc 7edc6821df moving run_nscf to LR_Modules was not such a good idea.. too many dependencies 
a few updated dependendces



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12023 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 09:00:31 +00:00
degironc 57f4c6a4fa ch_psi_all.f90 moved to LR_Modules, 
lgamma moved from control_ph -> control_lr
"make all" compiles w/o complaining



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12019 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 08:13:57 +00:00
degironc 78622ed13a compilation ok with orthogonalize.f90 moved to LR_Modules 
module control_ph split into PH/control_ph + a minimal LR_Modules/control_lr 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12015 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-19 22:39:03 +00:00
degironc c436762fe4 dependencies and Makefiles updated so that "make all" compiles 
PH/phcom.f90 split in PH/phcom.f90 + LR_Modules/lrcom.f90 that contains
qpoint module 
A number of routines using these variables needed to be modified to explicitely
load qpoint (in addition to phcom)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12005 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-18 22:48:44 +00:00
giannozz 6c39109188 More removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11994 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 21:02:21 +00:00
ccavazzoni fdf7766648 - FFT Modules replaced by FFTXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-21 10:37:48 +00:00
giannozz b5db8d6d76 Standard F2003 calls to: get_environment_variable, get_command_argument, 
command_argument_count, flush, are used everywhere instead of wrappers.
Some old versions of compilers may no longer work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11759 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 10:24:03 +00:00
puma 9b518c9596 Added rigid scissors for occupied and unoccupied manifolds. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11381 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-11 17:43:31 +00:00
giannozz b13f91e362 Removal of obsolete __PARA preprocessing option 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11361 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-04 16:02:56 +00:00
puma f9a51d23ac One part was still missing. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11091 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-16 15:46:18 +00:00
puma 5a140a17e2 Added optional options to head.x program for reducing memory usage. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11090 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-16 15:01:28 +00:00
oliviero 190373cb6e updated make.depend, removing reference to f_defs.h and adding reference of PW/src/forces.f90 on plugin_flags.o 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10980 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-16 17:11:27 +00:00
giannozz 6e8007d435 including f_defs.h is no longer useful 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10973 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-16 12:13:27 +00:00
giannozz c8bb567040 Convert all zdotc to lowercase - may be useful in case preprocessing of zdotc 
is needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10968 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-15 18:16:12 +00:00
giannozz ccdbd1d506 Some make.depend updated. Some others also need to be updated 
but it is preferrable to wait a little bit until work on environ
is over


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10784 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-28 16:20:13 +00:00
obm e0b8534459 Severe: GWW head.x was not working (segmentation faults). There was an obsolote version of very slightly modified phq_init.f90, which resulted in unallocated arrays. I merged the slight 
change with PHonon phq_init.f90. I also added a new module wannier_gw, for a tight integration with the rest of the QE. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10772 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-26 16:25:53 +00:00
obm c99d6299b0 Medium: GWL did not work if outdir was set in PW. This is a simple workaround. Probably someone should recode to integrate diropn for compatibility reasons. 
Note: I'll be working to clean GWL a little bit in the following weeks, to see if implementing some tasks I've been asked are feasible or not. Please forward me any other
tests for this code, so that I can implement a daily test  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10769 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-26 10:03:59 +00:00
giannozz 7c01062ba0 Final (?) set of changes to the build system, especially for Windows (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-07 21:06:06 +00:00
giannozz f254b4b392 More minor fixes from Axel for windows build 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10581 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 07:28:49 +00:00
giannozz c1f947ba6e make.depend updated + minor format fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10568 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-03 20:19:48 +00:00
giannozz 3fcc01b467 Variables for task group (actually a single one) moved to where it belongs 
(I think): mp_bands.f90 . Many changes but nothing dangerous. Note that 
codes not in svn may be broken by this change, but the fix is very simple


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10567 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-03 19:16:37 +00:00
giannozz 95600c8582 More cleanup of parallel modules: mp_global no longer contains references to 
variables for the "world" MPI communicator. The latter are to be found in 
world_comm instead. mp_global should be used only to start and to end the
various parallelization levels. Many small but harmless changes: a few 
variables removed or moved to another module in most cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10558 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-27 09:09:10 +00:00
giannozz 475d6b3d0a Two minor fixes by Axel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10545 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-22 07:23:11 +00:00
ccavazzoni 3667d17bd3 - optional communicator completely removed 
- PWCOND was not compiling any more after last branch merging,
  I fix it mapping old to new variables (realus), but I need someone checking it 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10532 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-12 21:32:01 +00:00
ccavazzoni 5e6b517715 - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10528 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 21:13:41 +00:00
ccavazzoni 288ebfcc42 - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10522 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-09 08:17:40 +00:00
ccavazzoni b1fabb0fd9 - more clean-up about mp call without communicator 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10498 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-28 23:32:46 +00:00
ccavazzoni 8b9c1a54d0 - more Axel patches for LAMMPS and QE integration 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10493 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-27 14:37:51 +00:00
ccavazzoni eecbee88ad adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10488 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:50:15 +00:00
giannozz e0086b6882 The IFLAGS variable is set in make.sys to a value that works if sources are 
one directory down, not two directories down. Now it is explicitly set to
something (hopefully) appropriate everywhere. Note that include/f_defs.h 
is obsolete and shouldn't be included (it is still in GWW and TDDFPT).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10446 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-26 16:36:27 +00:00
giannozz 035a5a2395 GWL now compiles in serial as well, but no warranty it works in serial 
(I don't think it does); make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10412 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 15:43:43 +00:00
puma b5e7b2e44e an old file deleted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10353 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 16:57:23 +00:00
puma b495bdadab a new file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10352 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 16:56:51 +00:00
puma c1887341b8 New Lanczos GWW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10351 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 16:55:37 +00:00
ccavazzoni 9111e3e510 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9231 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:40:42 +00:00
giannozz 66bb16ab22 Fix to make GWW compile again (not sure it still works, though) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9180 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-11 09:35:05 +00:00
paulatto 02d807788f seqopn moved to Modules/io_files.f90 not only to keep company to diropn but also to have an explicit interface. This is necessary to introduce an optional argument to specify the directory (as it had been done for davcio some time ago). This is also necessary for the d3 code, but can also help a finer grained distribution of temporary files. 
LP




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8624 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 15:12:29 +00:00
paulatto 5a7c2bf3ff set_drhoc modified to accept the array drc as input instead of taking it from the module, as it already does for xq. 
This allows for some semplification of the d3 code, and possibly other codes

LP



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8623 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 15:09:31 +00:00
giannozz 4de42518ea No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 22:12:26 +00:00