Paolo Giannozzi
390a836b5c
More EXX restructuring: routines specific for band parallelization moved to
...
file exx_band.f90; make.depend updated accordingly. Module exx now needs
modules exx_base and exx_band. Next: all general variables and routines
moved to exx_base.
2018-03-07 18:06:27 +01:00
Samuel Ponce
8f3dc2db0e
Removal of ld1 dependence for EPW.
2018-01-11 09:45:14 +00:00
giannozz
20875086b2
My previous fix needed a fix
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13991 c92efa57-630b-4861-b058-cf58834340f0
2017-11-11 11:55:35 +00:00
giannozz
1902248afd
dft-d3 directpry must be cleaned as well by "make clean"
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13990 c92efa57-630b-4861-b058-cf58834340f0
2017-11-11 08:59:58 +00:00
giannozz
110b4c1dd9
"make cp" was working only after "make pw" due to a missing dependency
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13935 c92efa57-630b-4861-b058-cf58834340f0
2017-10-19 05:55:59 +00:00
marsamos
d77464602c
modified main Makefile for dft-d3
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13906 c92efa57-630b-4861-b058-cf58834340f0
2017-10-13 13:40:04 +00:00
pietrodelugas
065fa069cf
adding the forgotten install/configure file together with few other things
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13657 c92efa57-630b-4861-b058-cf58834340f0
2017-07-30 20:54:07 +00:00
degironc
4636bca635
KS_Solvers directory has been created with three subdirectories:
...
KS_Solvers/CG, KS_Solvers/Davidson, KS_Solvers/Davidson_RCI.
Two are currently used by QE, the third one implements the Davidson
diagonalization within the Reverse Communication Interface paradigm,
courtesy of Micael Oliveira.
KS_Solvers routines depend only on lower level libraries, notably UtilXlib,
LAXlib, (SCA)LAPACK, and BLAS.
reorganization can be improved. For instance some duplicated routines like
cdiaghg and rdiaghg could/should be moved in LAXlib. This could reduce the need
to include KS_Solvers directories in the link step of many codes.
Minimal changes to calling sequence have been made, essentially just adding
h_psi,s_psi,g_psi and h_1psi,s_1psi routines names as arguments (with a
specific calling sequence ihardcode inside the routines that agree with PWSCF one).
This could be avoided adopting the RCI paradigm.
Compiled in serial and parallel, 177/182 pw tests passed (3 that were failing
even before on my laptop pw-berry, pw-langevin, pw-pawatom + 2 unknown==not tested),
12 /17 cp tests passed (some o2-us-para-pbe-X fail but the same was for the
original version)
I assume the modified calling procedure is working and the problem lies somewhere else.
Randomly tested some examples in pw, ph, pwcond and it seams to work.
Please report any problem.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13644 c92efa57-630b-4861-b058-cf58834340f0
2017-07-29 12:19:19 +00:00
pietrodelugas
2d1e77948a
adding the FoX library to the archive and adding its compilation as external library
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13643 c92efa57-630b-4861-b058-cf58834340f0
2017-07-28 20:01:07 +00:00
degironc
fe8300299c
mp_diag.f90 moved from Modules to LAXlib
...
dependencies updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13641 c92efa57-630b-4861-b058-cf58834340f0
2017-07-28 14:21:28 +00:00
degironc
7fd27ba0ad
UtilXlib directory created to contain a library (libutil.a) for
...
basic operations: error handling, timing clocks, interfaces to basic mpi
calls, find free units...
These routines are moved from Modules and dependencies to other modules
are removed.
MANY files are updated to comply with the move.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13629 c92efa57-630b-4861-b058-cf58834340f0
2017-07-26 11:15:20 +00:00
dalcorso
2703a03dc2
Increased the maximum number of clocks.
...
tmp -> tempdir in Makefile.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13628 c92efa57-630b-4861-b058-cf58834340f0
2017-07-25 13:40:25 +00:00
sponce
8e0bc6116e
Addition of external download of SternheimerGW to the Makefile
...
By Martin Schlipf
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13595 c92efa57-630b-4861-b058-cf58834340f0
2017-07-13 13:36:19 +00:00
giannozz
e20148bf55
Miscellaneous cleanup: removal of now, minor corrections. Everything should be
...
safe but please check.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13531 c92efa57-630b-4861-b058-cf58834340f0
2017-05-25 14:36:54 +00:00
sponce
d71d6786d3
Addition of Travis for CI.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13241 c92efa57-630b-4861-b058-cf58834340f0
2017-01-11 10:27:43 +00:00
sponce
b6571811da
Update from wannier90-2.0.1 to the new wannier90-2.1.0
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13225 c92efa57-630b-4861-b058-cf58834340f0
2017-01-07 16:42:26 +00:00
spigafi
f06f5f3422
Fix for Debian bug report #841096
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13149 c92efa57-630b-4861-b058-cf58834340f0
2016-11-14 14:20:19 +00:00
sponce
9dbe9e0761
Backport the debugs from the qe-6 new distrib into the qe-forge svn.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13096 c92efa57-630b-4861-b058-cf58834340f0
2016-10-08 13:29:31 +00:00
spigafi
84eb939b91
(semi)automated release script/procedure reflecting 6.0
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13088 c92efa57-630b-4861-b058-cf58834340f0
2016-10-04 17:37:33 +00:00
spigafi
013cee3dff
One space too much...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13064 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 14:19:08 +00:00
spigafi
11fe7bba45
Update packaging procedure
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13063 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 13:59:36 +00:00
spigafi
8542d4ebca
GWW clean step missing
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13062 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 13:11:16 +00:00
spigafi
69cd3955c0
PWgui included in qe source package
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13057 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 10:01:15 +00:00
spigafi
9f1324e20b
"Examples" is a new external target
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13056 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 09:32:22 +00:00
spigafi
ad603aeaed
New packaging
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13052 c92efa57-630b-4861-b058-cf58834340f0
2016-10-01 17:20:29 +00:00
kokalj
831aec3eb4
removing the "if" around the "gui" target description, which prevented its printout
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13030 c92efa57-630b-4861-b058-cf58834340f0
2016-09-27 09:12:16 +00:00
paulatto
36b863d7cd
Added automatic download and compialtion of D3Q and phonon thermal transport codes
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12984 c92efa57-630b-4861-b058-cf58834340f0
2016-09-19 13:03:44 +00:00
spigafi
fdd3a54ed3
Leftover to be removed during distclean
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12956 c92efa57-630b-4861-b058-cf58834340f0
2016-09-11 15:41:38 +00:00
spigafi
7f7807a958
Netlib BLAS is part of Netlib LAPACK (same packaging). No point to keep two
...
separated targets. Configure option will reflect this as well. More cleaning
needed toward simplified makefiles
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12939 c92efa57-630b-4861-b058-cf58834340f0
2016-09-09 14:27:10 +00:00
spigafi
7dbc8682dd
Cleaning GPU targets. Version numbers updated.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12875 c92efa57-630b-4861-b058-cf58834340f0
2016-08-29 13:06:21 +00:00
giannozz
325d3a75c6
The last changes to the makedeps script were not so smart (the script itself is
...
not so smart and should be simplified as much as possible). Minor Makefile
change: it is no longer needed to compile Modules in order to run the makedeps
script (it is sufficient to regenerate the version.f90 file).
make.depend updated: there were several dependencies of nonexistent files.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12873 c92efa57-630b-4861-b058-cf58834340f0
2016-08-29 12:42:14 +00:00
giannozz
535580646f
Better usage of PREFIX, upon suggestion by Nick Thompson
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12746 c92efa57-630b-4861-b058-cf58834340f0
2016-08-16 12:35:38 +00:00
kokalj
2cbb592184
adding tar-qe-modes target for making the QE-modes tarball
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12649 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 16:29:58 +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
spigafi
ebe5b82a32
Little changes that only affect behaviour with BuildBot
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12415 c92efa57-630b-4861-b058-cf58834340f0
2016-05-18 08:09:12 +00:00
spigafi
9091dbcf18
Minor fixes to make install
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12407 c92efa57-630b-4861-b058-cf58834340f0
2016-05-15 16:46:55 +00:00
giannozz
ce5c59e8fb
Misc problems noticed by David Strubbe
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12388 c92efa57-630b-4861-b058-cf58834340f0
2016-05-04 20:20:39 +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
spigafi
9f75263c56
Final fixes for EPW build process. Now it works ... yeee
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12356 c92efa57-630b-4861-b058-cf58834340f0
2016-04-25 17:19:14 +00:00
giannozz
958bb5da4d
"make clean" should now clean LR_Modules as well
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12184 c92efa57-630b-4861-b058-cf58834340f0
2016-02-28 16:45:02 +00:00
timrov
01bf571bd4
The TDDFPT module is no longer dependent on PHonon. All the dependencies were moved to LR_Modules.
...
Further reunification of TDDFPT with the routines in LR_Modules can and should be done.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12183 c92efa57-630b-4861-b058-cf58834340f0
2016-02-28 15:47:13 +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
giannozz
9b1d94e96c
"make clean" wasn't making clean atomic/ and NEB/
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12068 c92efa57-630b-4861-b058-cf58834340f0
2016-01-25 22:03:19 +00:00
ccavazzoni
7f09771383
- LAXlib
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12061 c92efa57-630b-4861-b058-cf58834340f0
2016-01-23 20:09:07 +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
cb579e7730
First attempt of a compilation of the new linear-response modules (of course
...
it fails)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12003 c92efa57-630b-4861-b058-cf58834340f0
2016-01-18 19:32:00 +00:00
spigafi
07bf01efb6
Layla had last-minute second thoughts...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11971 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 16:15:18 +00:00
giannozz
1bb16ac2c1
Minor udpdates to documentation, version number updated to 5.3
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11966 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 15:25:24 +00:00
spigafi
33438bfa8a
Adding SaX
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11964 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 13:38:50 +00:00
spigafi
3e9b29fbb1
Added make distclean: revert distribution to the original status
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11957 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 10:51:21 +00:00