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372 Commits

Author SHA1 Message Date
ccavazzoni e8659ff65e - more fft clean-ups, getting rid of fft_type_scalar and making fft_type_set private. 
- "normalizing" fft_custom.f90, example01 is ok, but more checks and clean-ups are 
  probably required


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12800 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 08:31:15 +00:00
ccavazzoni f37721ba5f - fix for serial build 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12745 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-16 09:03:26 +00:00
ccavazzoni 213fe9b79e - clean-ups 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12736 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-13 08:26:39 +00:00
ccavazzoni fca395c635 - these arrays need to be cleared after allocation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12723 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-12 13:48:55 +00:00
ccavazzoni 9fe2717a26 - new sticks_map type 
- further clean-ups and refactoring
- BUG FIX in transition fft_custom



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12722 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-12 13:47:19 +00:00
ccavazzoni c6a622a65d - new "disentangled" sticks initialization, 
new subroutine "get_sticks" can be used to initialize and retrieve the sticks for a given input cut-off.
  get_sticks can be called in any order (not necessarily starting from the smaller cut-off)
  but performance may vary depending on the order.

- NOTE: this is still a transition commit. Further re-factoring to the FFT library is required to     
  make it more flexible and dynamic, i.e. eliminate pstickset all-in-one FFT setup routine.
  Once the re-factoring will be over, the initialization of a single FFT object will feature:
  a) call subroutine to set basic grid informations and allocation
     fft_type_allocate
  b) call subroutine to define if the FFT is going to be performed in parallel or serial (even in parallel run)
     temporarily represented by the new get_sticks subroutine
  c) call subroutine to "activate" the fft_types object
     temporarily represented by fft_type_set
  FFT objects may then be created (almost) freely and (almost) independently from the other FFT objects,
  behind the scene, we need to keep coherence between sticks map and sticks owner, in order to avoid grid data remapping
  (this may change in future, for specific needs).                          
  In other words the above sequence could be called to initialize a new fft descriptor anywhere at any time,
  but a coherence will be kept with previous initializations. A keyword (not yet implemented) could be
  used to unbound the new descriptors from the old one, then you need to know what you are doing...



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12721 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-11 23:02:23 +00:00
giannozz f57b3b298d 14 pieces of the same code returning the index of first and last k-point in 
the global list of k-points, used for k-points parallelization, moved to a
single subroutine. Most of those pieces of code were never actually used
(k-point parallelization is not implemented in several of the utilities)
but just blindly copied from the code performing I/O of wavefunctions.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12720 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-11 16:29:04 +00:00
ccavazzoni 4a5d347421 - clean-up, just one sticks_map subroutine for parallel and scalar maps 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12706 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-10 07:52:20 +00:00
ccavazzoni 816ccf71ec - sticks_map now for one cutoff/map at a time 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12704 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-10 05:59:01 +00:00
ccavazzoni 75cb15a76d - real space grid initialization moved to fft_types module 
(it was acting only on descriptor variables, noneed to keep it into module)
- name change: all function/variables named *_dlay_* renamed *_type_* for consistency

- IMPORTANT: fft_type_allocate merged with real space grid initializaiton
  some other grid functions removed/merged with fft types.
  Since some initialization has been moved elseware there could be some SIDE EFFECT

- In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition
  and variable allocation. 
  NEXT: review of the initialization/setting of the fft parallelization

- real space grid initialization subroutines moved to fft_types module
  (it was acting only on descriptor variables, no need to keep it in Modules)
- name change: all function/variables named *_dlay_* renamed *_type_* for consistency

- IMPORTANT: fft_type_allocate merged with real space grid initializaiton
  some other grid functions removed/merged with fft types.
  Since some initialization has been moved elseware there could be some SIDE EFFECT

- In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition
  and variable allocation.
  NEXT: review of the initialization/setting of the fft parallelization



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12703 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-09 21:38:57 +00:00
giannozz 1f35f5dc8b Variables iunigk and igk deleted from global variables. Beware: may break some 
codes that rely on them. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12674 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-07 13:33:29 +00:00
puma d18e02ff7d Added options for real time evolution 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12595 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-21 09:30:11 +00:00
degironc d5d2d52b3d subroutine fft_dlay_set_dims introduced in fft_types in order to make sure desc%nr1... desc%nr3x are 
set prior to calls fft_dlay_allocate, fft_dlay_set, fft_dlay_scalar.
in these subsequent calls grid dimensions are removed from input and taken from the grid descriptor
that is provided anyway. 
-stick_set.f90 and fft_custom.f90 modified accordingly.
 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12572 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-07 23:34:08 +00:00
puma 548649a977 Cleaning of output file, default values for input file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12564 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-06 13:02:52 +00:00
puma abf5013743 Some cleaning. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12563 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-06 12:58:46 +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
puma c44c2abd27 Bug corrected in Coulomb term for non orthorombic cells. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12561 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-06 12:13:48 +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
puma d6cc8e9060 Bug coorected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12508 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-20 12:06:24 +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 f0b5de7569 Oops 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12474 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-07 15:36:09 +00:00
puma 332867bbaf Oops 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12473 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-07 15:35:27 +00:00
puma a8fad26ef2 Oops 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12472 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-07 15:34:43 +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 0091e313e1 Replicated, useless and confusing variable "outdir" in module io_files deleted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12450 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-31 18:07:16 +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
giannozz ff7471ead0 Output of non-writing processes should not be redirected to /dev/null: it is 
useless (the call to "environment_set" already does that) and breaks Windows


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12357 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 18:40:02 +00:00
giannozz 89c28406e6 "call flush" and "flush" are not the same. Only the latter syntax (which is 
now the standard one) should be used (XLF doesn't like the former one)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12336 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-22 15:17:36 +00:00
giannozz d4db4fa486 Preprocessing option __PARA should not be used. Use __MPI instead. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12321 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-21 07:44:16 +00:00
ccavazzoni f19229a217 - adding one parameter to sticks_dist call. 
Why fft_custom is still there?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12271 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-31 09:31:24 +00:00
spigafi 0222214f42 Compile GWL in serial and parallel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12262 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 22:29:49 +00:00
spigafi 0b5fe10cd4 Correct data-structure name -- please check it is correct 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12261 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 22:29:11 +00:00
puma 1f34217c75 Removed dependence on PHonon/Gamma and PP/src. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12260 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 15:22:05 +00:00
spigafi 3c37f2f6c7 (comment) line too long 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12246 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-24 16:32:39 +00:00
giannozz 7e8e743bb7 Obsolete stuff removed from new Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12241 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-23 15:04:57 +00:00
giannozz 4c34ba3ab3 make.depend updated; added missing make.depend for bse 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12240 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-23 14:55:51 +00:00
puma e612bd9bd7 Added GWL BSE code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12235 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 11:36:52 +00:00
puma 6bb6019cd8 New BSE code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12232 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 11:10:44 +00:00
puma c1481dfe19 Fortran files of new GWL BSE code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12231 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 11:09:18 +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 e710e342f3 Removal of unused "iunigk" variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12109 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-09 15:08:11 +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
giannozz 9a18da1e64 GWW aligned 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11990 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 16:53:01 +00:00
giannozz 4afba4a591 Removal of a few unused references to variables "ecutwfc" and "g2kin". 
I noticed that there is a disproportionate number of calls to sorting routine
gk_sort, computing k+G indices (igk). This is VERY DANGEROUS: the ordering of
degenerate k+G shells is unpredictable and any operation that changes k even 
by even the least significant bit may lead to a slightly different ordering.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11982 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-13 10:32:30 +00:00
ccavazzoni adb2110747 - again dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11861 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-21 11:14:56 +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 143859ad78 Added option for exporting polarizability basis. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11528 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-07 14:35:54 +00:00
giannozz 16b632e877 GWW-specific real-space stuff (apparently never used) moved out of the 
realus.f90 module into a GWW-specific module


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11469 c92efa57-630b-4861-b058-cf58834340f0
 2015-04-06 20:34:45 +00:00
giannozz 053c11d86e Lines exceeding 132 characters due to trailing blanks 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11421 c92efa57-630b-4861-b058-cf58834340f0
 2015-03-04 10:05:55 +00:00
puma 6003456042 Added restart possibility with scissor. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11386 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-12 12:14:19 +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
giannozz 8cd038576b make clean removes *.a files as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11228 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-16 13:42:45 +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
puma f824923ffc Bug corrected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11071 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-02 16:33:19 +00:00
obm 17a77a3ee2 1)dfftp was used to read an dffts grid 
2)a potential unintentional overwrite situation with multiple processors


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11047 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-16 13:14:53 +00:00
giannozz 6216666a22 Correct spelling is "length", not "lenght" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10987 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-19 19:43:47 +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
puma 4ed7805729 New version number and year. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10905 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-26 02:20:51 +00:00
puma 5b02a554c5 Example GWW 03 reestablished. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10904 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-26 02:20:19 +00:00
giannozz 9840aded76 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10882 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-16 10:39:01 +00:00
puma 35e57cafd7 Some fix for serial no-MPI compilation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10862 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 13:47:11 +00:00
puma 5b86e1b6b2 Bug corrected, thanks to R. D'Agosta. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10848 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-07 09:27:20 +00:00
giannozz e1451f6d75 Files make.depend updated 
Script generating make.depend temporarily modified so that it doesn't produce 
invalid make.depend files due to references to (missing unless installed)
environ modules
Version number updated to 5.0.99 (got the message?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10844 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-04 09:36:29 +00:00
puma 0b0d59d37d Si example 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10809 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-18 13:58:01 +00:00
puma fae7bf5ee1 methane examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10808 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-18 13:57:33 +00:00
puma 9a0fef6467 Long lines splitted on two 
some compiler complained,
update the examples part 




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10807 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-18 13:57:04 +00:00
obm 8650ce963c Minor changes to how GWW starts: Now it calls environment_start, and it does not print "GWL version" hundreds of times. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10806 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-18 09:21:25 +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 83e85b38f4 Severe: There was a race condition between Modules/wannier_gw and GWW/pw4gww/wannier_gw. Intel compilers handled it internally so I didn't notice. Moral of the story: Always run a make clean before the commit; Always check with gnu compilers before comit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10776 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-27 14:21:03 +00:00
obm 4c68c2e643 Medium: After head.x started working, I noticed I made some mistakes with the directories (forgot _ph0 from phonon code) 
Minor: Default values for outdir and prefix added 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10773 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-26 18:15:50 +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
puma 02d5184578 Oops. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10746 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-20 14:54:27 +00:00
giannozz 2d8c6e8ad7 Ooops...missing comma 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10647 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-23 14:35:45 +00:00
giannozz 5929f1508d MPI initialization and closing made uniform: all codes start mpi by calling 
"mpi_startup" (and this was already true), stop mpi by calling "mp_global_end"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10646 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-23 14:12:05 +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
puma 7204167ff8 This was mssing. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10574 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-04 10:09:32 +00:00
giannozz dab27f2c0d More cleanup of mpi modules, plus support for cross-compilation on windows 
using the mingw compiler (Axel)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10573 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-04 09:58:24 +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
puma d6c8cae5ed New version from M. Marsili. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10556 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-25 12:09:51 +00:00
puma 37f58bbf9b Unmentained line for US eliminated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10555 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-25 12:05:28 +00:00
giannozz 4c269ac75b All references to world_comm removed: all parallelism in QE takes place 
inside a single communicator, passed at the very beginning of the calculation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10550 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-23 06:35:17 +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
giannozz 1976e0715c Removal of tabulators. There are many more in iotk and QHA, though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10525 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:59:30 +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
giannozz 658331b284 branch espresso-paw-exx merged back into the trunk. Beware all kinds of 
unexpected side effects!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10516 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-07 15:19:12 +00:00
ccavazzoni 34781504de - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10511 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-06 19:09:46 +00:00
puma 46dca0cbd2 Added default choice for tau for a given omega. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10509 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-04 13:40:04 +00:00
giannozz 041d970f65 More minor MPI changes by Axel: 
- adapt mp_abort() to have a mandatory communicator
- remove the unused err_msg string variable
- fix a compilation issue
- update dependencies



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10501 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-01 20:04:21 +00:00
ccavazzoni 8e3c312346 - more implicit communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10500 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-30 11:35:20 +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
ccavazzoni bb7e1f89f1 - commit of Axel patches to remove dependencies form mpi_world_comm 
and to setup blacs grid accordingly



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10481 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 15:48:24 +00:00
giannozz 7c8362bcf9 Oops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10474 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 12:28:15 +00:00
giannozz ea106b8a04 More fixes for compilation trouble (Axel), make,depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10473 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 11:37:08 +00:00
giannozz 3ce7f7030f Minor changes needed to compile with gfortran 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10472 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 11:01:35 +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 db78b5799b More careful removal of scratch files in examples: only files starting with 
"pwscf" or "cp" are removed when the scratch directory is cleaned. May still
need some tweaking in some cases, though, because not all files start with
the value of "prefix" variable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10437 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-16 14:39:10 +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
giannozz 732c2ae34b Makefile for GWW re-activated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10373 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-11 08:32:46 +00:00
puma 03e3aca378 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10363 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 17:39:49 +00:00
puma 0493258cab something in 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10362 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 17:37:50 +00:00
puma 2c0603e42d something out 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10361 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 17:37:06 +00:00
puma 828d7f88a2 something is inserted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10360 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 17:36:27 +00:00
puma a5c17ef9f8 something is removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10359 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 17:35:48 +00:00
puma ddf7244fc6 new files added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10358 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 17:33:51 +00:00
puma be78226604 old files removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10357 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 17:32:57 +00:00
puma 66fc285ad5 Tempoary solution for examples and tests 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10356 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 17:32:07 +00:00
puma f8cfa6fe72 Better to put pdf files some where else 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10355 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 17:26:19 +00:00
puma 9557e3d4c4 new tutorial added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10354 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 17:24:09 +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
puma d8b73a2dab Old stuff eliminated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10350 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 16:45:39 +00:00
puma c0e0cfefa4 New files included. 
PU


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10349 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 16:43:54 +00:00
puma 749d527596 Also gww goes Lanczos. 
PU


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10348 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 16:30:12 +00:00
puma 601108a019 Old files removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10347 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 15:47:53 +00:00
puma 62813f3750 New routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10346 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 15:34:57 +00:00
puma 8754daeaea Replacing old GWW code with new GWL one. 
PU


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10345 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 15:24:46 +00:00
giannozz 2a9ac1f496 Do not compile GWW any longer 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9873 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-27 20:50:00 +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
marsamos 891d1c420b examples deleted, environment_variables moved to main dir, all run_examples changed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8593 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-08 19:11:33 +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
marsamos b9520c29c0 example31 moved to PW/examples/example10 
example36 moved to PW/examples/example11
GWW_examples moved to GWW/examples



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8414 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-09 14:24:01 +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
marsamos 59d6818a9b PW/src PW/tools compiling makedeps updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8335 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 17:33:33 +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
giannozz 6999bf46cc Compilation problem in GWW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8252 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-18 17:17:08 +00:00
marsamos 57d383f375 variable elph from control_ph in GWW/head now in el_ph 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8198 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-12 06:44:46 +00:00
marsamos 2496b745bd PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8158 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-21 13:43:24 +00:00
giannozz bbc4bdec01 Removed (again) masses in a.u. from global variables. BEWARE: I haven't 
yet noticed any problem, but there will be for sure a few exotic 
cases that will have to be fixed



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8133 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-31 19:49:28 +00:00
marsamos f4fc532426 changed Makefiles for dir that depends on PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8114 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-26 09:57:08 +00:00
marsamos 0a37b56e2b PH/src compiling 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8113 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 15:39:20 +00:00
marsamos 0a489bacb1 XSpectra re-organized. Fix compilation problems with pw/read_file 
and the new pseudo_read_mod



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8065 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-09 13:09:50 +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 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 ce42f66efa Some compilers do not like a**b if a and b are real and a is negative 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7722 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 14:34:30 +00:00
dalcorso 43367087b8 nrapp removed also from gww. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7535 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-01 08:42:04 +00:00
giannozz 638d889562 Forgot to update a routine in pw4gww calling n_atom_wfc. I don't understand 
why there are so many PW routines called in pw4gww: they shouldn't be needed
 CVS: ----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7508 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-18 07:09:08 +00:00
puma 82a3bc6b53 Minor bugs detected and corrected. PU 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7415 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-18 15:07:47 +00:00
giannozz 5438b489fa Startup routines mp_start and mp_env merged into one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7409 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 21:05:54 +00:00
giannozz 956e5fb6cc ...and of course I forgot something 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7349 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-24 10:23:23 +00:00
giannozz df160c95f3 Variable ecutwfc moved from "gvect" to "wvfct" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7341 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 21:44:25 +00:00
giannozz a869becb55 More variable harmonization: ig1,ig2,ig3 => mill 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7278 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-05 13:07:09 +00:00
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +00:00
giannozz 9579edaf42 Again a compilation problem 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7178 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-28 06:23:59 +00:00
giannozz c6dd902787 Fixed compilation error 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7175 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-27 08:18:14 +00:00
giannozz 08d96590f9 More merge of grid dimensions: 
1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
   in the descriptor are used instead
Beware unintended side effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-26 08:28:22 +00:00
giannozz 77648909ed Variable nrxxs removed from module gvect. Either the value in module 
smooth_grid_dimensions or in dffts%nnr is used instead. Lots of changes
but nothing substantial. Beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7164 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-24 08:05:12 +00:00
giannozz 388e78dc35 COmpilation problem 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7163 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-23 07:03:03 +00:00
giannozz 6bfc647bc8 Grid dimensions for the smooth grid, nr[123]s and nr[123]sx, are only in 
module smooth_grid_dimensions and no longer in gsmooth. Note that in most
cases, dffts%nr[123] is used instead (of course they are the same).
Lots of changes but nothing substantial. Beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7159 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-22 15:47:22 +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
giannozz 893be56652 removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7069 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-02 10:21:40 +00:00
giannozz a561a61e98 Forgot to update GIPAW in previous commits, plus minor things (removal of 
unused routines and of unused variables)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7050 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 13:13:51 +00:00
giannozz d0fd7b19c6 More cft3/cft3s => fwfft/invfft unification 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7045 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 03:24:58 +00:00
nn245 85e982bca6 Minor fixes for build process (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6883 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-06 11:02:58 +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 3f44e4f36b Forgot to remove iq1.iq2.iq3 from here as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6775 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-18 06:11:55 +00:00
marsamos b4437eeffb error in array boundaries tf%weights_time(-tf%n:-1) and not -tf%n:1 most probably. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6701 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-03 12:53:20 +00:00
marsamos eacd80eb01 Modified input_gw.f90 io error when compiling with debug flags due 
to strange input handling. Now coherent with the rest of QE.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6700 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-03 12:50:57 +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
giannozz 236056c1b6 More unallocated variables (courtesy of Vittorio Zecca) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6625 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-14 13:45:43 +00:00
giannozz 015ced7203 More occurrences of nonstandard forms for "Quantum ESPRESSO" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6618 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-12 19:20:14 +00:00
dalcorso 36b917b4c8 Bug fix: another incompatibility between GWW and recent changes in the 
phonon code. (Thanks to Yukihiro Okuno for reporting it).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6587 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-01 10:53:14 +00:00
nn245 d85ca20874 Some cleanup to simplify machine-parsing (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6580 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-31 10:04:40 +00:00
nn245 4463142589 Rename Modules/functionals.f90 to Modules/funct.f90 to avoid basename clash with flib/functionals.f90 (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6505 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 12:01:22 +00:00
giannozz f0fc81c48e programs started with mp_global_start should end with mp_global_end. Not a 
big deal: it avoids leaving allocated object at stop


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6451 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-25 20:03:07 +00:00
paulatto e05630a1a9 Call to ubound and lbound caused compilation problems with g95, probably 
it's a g95 bug, but this fix is harmless (furthermore, the bug was showing
up in debug lines that ought to be removed).
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6425 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-17 09:28:38 +00:00
giannozz 200a7ed1a6 Removed a few tabulators - there shouldn't be any in the code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6424 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-17 04:47:29 +00:00
giannozz 4aab132039 A potentially large array of Miller indices is deallocated and re-allocated 
only when used in GWW. Untested: may or may not work


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6419 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-16 16:16:04 +00:00
giannozz da3f938442 More symmetry cleanup (sort of). Symmetry-related variables, together with 
routines that find the symmetry of a system, are in module symm_base;
module symme contains only routines for symmetrization of the various
quantities.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6403 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-12 20:57:55 +00:00
giannozz c22a10cc2f All makefiles simplified, make.depend updated, fixed an inconsistency in 
XSpectra coming from recent changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6379 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-09 15:21:51 +00:00
giannozz 8ba0f9b1f9 removed inclusion of f_defs.h (should be removed) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6305 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-18 13:52:55 +00:00
giannozz 6c5888721f Cleanup of matrix crystal to cartesian transformations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6295 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-15 07:36:54 +00:00
giannozz fd9bcdb29a Yet another bug from previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6293 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-14 20:23:05 +00:00
giannozz 655b713f25 More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates, 
supersedes GIPAW/sym_cart_tensor.f90) - GIPAW and VdW untested


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6288 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-11 22:48:10 +00:00