Paolo Giannozzi
10ac914e8f
Removal of confusing commented out lines. find_free_unit is obsolete and
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should nolonger be used: use "open ( newunit=..., ... )" instead
2021-02-18 10:27:16 +01:00
Paolo Giannozzi
671f25d895
Merge https://gitlab.com/QEF/q-e into devel-upflib
2021-01-19 17:44:14 +00:00
Daniele Cesarini
586f66aadf
Introduce CUDA support in CMake with some refactoring.
2021-01-18 14:50:50 +00:00
Paolo Giannozzi
f0828ddc86
No need to keep a wrapper "us" module to module "uspp_data"
2021-01-18 14:25:39 +00:00
Andrea Ferretti
504ce31a46
init_us_1 moved to upflib
2021-01-16 01:07:21 +01:00
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'
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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'
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# 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"
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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.
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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'
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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/.
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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'
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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'
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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
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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)
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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'"
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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"
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This reverts commit c25e9f3126
2020-02-01 08:58:44 +00:00
carcava
45522b457e
Merge branch 'develop' into laxlib
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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
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Conflicts:
PP/src/projwfc.f90
PW/src/pwscf.f90
2020-01-03 23:24:22 +01:00