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372 Commits

Author SHA1 Message Date
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
fabrizio22 6d3da3964e XClib - small compilation fixes 2021-01-06 16:06:22 +01:00
fabrizio22 46494302bd XClib - beef interfaces only in XClib (by Paolo) 2021-01-06 16:06:22 +01:00
fabrizio22 509ce8ad64 XClib - all in module xc_lib 2021-01-06 15:42:52 +01:00
fabrizio22 c22c36e33e XClib - cmake set 2021-01-06 15:38:31 +01:00
fabrizio22 65a3bed86c XClib - funct into XClib - all fldrs 2021-01-06 15:36:00 +01:00
fabrizio22 c1337867b2 XClib - lib name changed 2021-01-06 15:36:00 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00
Paolo Giannozzi 6567fee312 cMake fix by Pietro D. 2020-12-14 09:11:29 +00:00
giannozz f03576300c Merge branch 'gwl_Www' into 'develop' 
GWL iterative Www method from JCTC 15 (6) 3710 2019

See merge request QEF/q-e!1203
 2020-12-12 07:59:13 +00:00
Paolo Giannozzi 13323ef71a removal of obsolete links to vanished web sites 2020-12-03 09:47:40 +00:00
joshuadelliott ed893dc425 Merge branch 'develop' into 'gwl_Www' 
# Conflicts:
#   GWW/CMakeLists.txt
 2020-11-24 10:45:38 +00:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
joshuadelliott ebacfb2a8b Attempt to fix failed cmake build 2020-11-22 23:25:55 +00:00
joshuadelliott 952e2c1822 Update GWW/bse/Makefile 2020-11-21 02:06:04 +00:00
joshuadelliott 332954cf26 Added functionality to GWL for iterative Www 2020-11-21 00:37:29 +00:00
joshuadelliott 10c4f20d00 Revert "gwl_Www_excitonic_states" 
This reverts commit e2c53b76f9.
 2020-11-20 23:50:08 +00:00
joshuadelliott e2c53b76f9 gwl_Www_excitonic_states 2020-11-20 23:41:24 +00:00
giannozz 27b4f5e495 Direct call to fft_parallel replaced by call to interface routine. 
This removes the only instance of USE fft_parallel in QE
BEWARE: not guaranteed to work
 2020-10-02 08:47:51 +02:00
Daniele Cesarini 2643568f60 Added cmake for scalapack 2020-09-29 18:11:32 +02:00
Daniele Cesarini fc09ef40e4 Removed cmake function preprocessing and replaced with _qe_add_global_target 2020-09-29 18:11:32 +02:00
Daniele Cesarini 90840d6caf Fix preprocessor flags for Fortran files 2020-09-29 18:11:32 +02:00
Federico Ficarelli 2299e32606 Add missing dependencies 2020-09-29 18:11:32 +02:00
Daniele Cesarini 9246f191ac Restricted dependency visibility for cmake targets 2020-09-29 18:11:31 +02:00
Daniele Cesarini d912e3905c Added missing QE packagies to cmake 2020-09-29 18:11:31 +02:00
Paolo Giannozzi d59300e883 make.depend files and related script updated 2020-08-17 19:04:40 +02:00
Paolo Umari 8240ab8840 Fixed bug causing memory leakage. 2020-07-28 15:47:20 +02:00
Paolo Umari e23ecd5b98 Added support for finding more than one exciton. 2020-07-28 15:46:41 +02:00
Paolo Umari eebdd64258 Fix k-k' indexing bug. 2020-07-28 15:46:11 +02:00
Paolo Umari 131417c20f oops. 2020-07-28 15:44:02 +02:00
Paolo Umari fbd79b9e28 Added n_shrink option and fixed bug on k-k' indexing. 2020-07-28 15:40:11 +02:00
Pietro Delugas 3cdde2d15f Merge branch 'fix-INTENT' into 'develop' 
Fix INTENT

See merge request QEF/q-e!1037
 2020-07-27 16:37:31 +00:00
Your Name 5ed1efc670 Updated for keeping pace with QE 2020-07-23 10:32:30 +02:00
Eisuke Kawashima c2a86201ed
Fix INTENT 2020-07-21 10:23:29 +09:00
giannozz 1b072fbc4f First compiling version of QE with initial "pseudolib" in upflib/. 
Most of the changes consist in small updates to Makefile and make.depend and
in the replacement of module "parameters" with "upf_params" whenever variables
lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/;
"simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/

Note that everything compiles (except EPW) but nothing has been tested yet!
 2020-04-25 19:13:15 +00:00
Paolo Giannozzi ac663919cd [skip-CI] Missing dependency caused compilation error 2020-04-25 09:23:38 +02:00
giannozz 6dccd3df71 Merge branch 'qrad_of_g' into 'develop' 
Interpolation table in G space

See merge request QEF/q-e!822
 2020-03-14 15:19:43 +00:00
giannozz d40252ddde Merge branch 'develop' into 'develop' 
new FFTXlib based on OpenMP

See merge request QEF/q-e!784
 2020-03-13 11:32:46 +00:00
Paolo Giannozzi 21fe34060c Interpolation table in G space 
Currently the interpolation table for USPP Q functions computes q_i=Q(|G_i|) on
a grid of equally spaced |G_i| ***in units of 2\pi/a0***. As a consequence, the
number of points of the grid for a given cutoff depends upon the size of the
cell (noticed by Anton Kozhevnikov). This does not make sense: the Q functions
are atomic-like quantities and the maximum |G| depends upon the cutoff.
I moved the interpolation table from 2\pi/a0 units to atomic units, as it is
done everywhere else in QE. I am less and less convinced that storing k-points
and G-vectors in 2\pi/a0 units is a good idea, by the way.

BEWARE: this patch changes the behavior of routines init_us_1 and qvan2,
has the potential to break external codes that use QE routines.
 2020-03-12 22:05:47 +01:00
giannozz 1937b0a378 Cleanup: removal of usnused reference to node number (nd_nmbr) 
Added a simple way to test what happens with non-parallel file systems
 2020-03-04 18:00:00 +01:00
giacombum 86eb99542e update fft_type_init calls 2020-02-13 17:11:09 +00:00
Carlo Cavazzoni 2af0e629ab Revert "Merge branch 'revert-c25e9f31' into 'develop'" 
This reverts merge request !775
 2020-02-01 09:14:20 +00:00
Carlo Cavazzoni a91d32bc5f Revert "Merge branch 'develop' of gitlab.com:QEF/q-e into develop" 
This reverts commit c25e9f3126
 2020-02-01 08:58:44 +00:00
carcava 45522b457e Merge branch 'develop' into laxlib 
Conflicts:
	CPV/src/cglib.f90
	CPV/src/cplib.f90
	CPV/src/ldaU.f90
	CPV/src/ldaUpen.f90
	CPV/src/nl_base.f90
	CPV/src/ortho.f90
	CPV/src/wave.f90
 2020-01-25 11:01:23 +01:00
Paolo Giannozzi 3a5b0df082 More removal of unused references to DDOT 2020-01-09 15:33:14 +00:00
carcava 04d9f24e9c Merge branch 'develop' into laxlib 
Conflicts:
	PP/src/projwfc.f90
	PW/src/pwscf.f90
 2020-01-03 23:24:22 +01:00
Paolo Giannozzi 6a90348831 Small change suggested by Antoine Jay to allow calling run_pwscf more than once 2019-12-19 13:01:10 +01:00
Eisuke Kawashima f56b70bfc9
Unset executable flag [ci skip] 2019-11-20 15:51:54 +09:00
Carlo Cavazzoni f79543aa83 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2019-09-06 12:57:51 +02:00
Paolo Giannozzi cf088926d6 Small fixes for XLF compilation 2019-08-22 09:11:55 +02:00