timrov
48fdd07972
Moved the call to the routine "addcore" out from the routine "dv_of_drho",
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in order to make dv_of_drho independent from the PHonon-specific routines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12151 c92efa57-630b-4861-b058-cf58834340f0
2016-02-20 18:39:27 +00:00
timrov
25518dd073
Minor changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12150 c92efa57-630b-4861-b058-cf58834340f0
2016-02-20 17:43:07 +00:00
timrov
96e5da1539
Moved the "lrpa" variable from the module "control_ph" to the module "control_lr".
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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
timrov
7effe72502
Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12148 c92efa57-630b-4861-b058-cf58834340f0
2016-02-20 17:16:16 +00:00
giannozz
c09c7b071e
Unwanted space in makefile + max_second in example that shouldn't be there
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12147 c92efa57-630b-4861-b058-cf58834340f0
2016-02-19 19:53:27 +00:00
giannozz
59ab969721
More unexpected side effects of recent changes - better fixes will come later
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12144 c92efa57-630b-4861-b058-cf58834340f0
2016-02-17 15:46:35 +00:00
giannozz
01317263f9
Minor documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12137 c92efa57-630b-4861-b058-cf58834340f0
2016-02-15 15:33:36 +00:00
paulatto
ff2a4ddc98
Subroutine generalized to take a q-vector as input, renamed to addcore_ofq
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The old subroutine name is used for a wrapper that takes the variables from modules and calls the new one
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12136 c92efa57-630b-4861-b058-cf58834340f0
2016-02-15 14:09:39 +00:00
timrov
e229d98f56
Removed the routine "lr_dv_of_drho_eels", which was a modified duplicate of the PHonon routine "dv_of_drho.f90". Now the turboEELS code uses the original PHonon routine. Also removed the obsolete variables "eps" and "clfe". Slightly improved the readability of the routine "dv_of_drho.f90".
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12126 c92efa57-630b-4861-b058-cf58834340f0
2016-02-14 14:27:41 +00:00
timrov
58a9714ce3
Porting minor updates of my previous commits to addusdbec.f90 and addusdbec_nc.f90 which are inside LR_Modules,
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and deleting the obsolete copies of these routines in PH.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12124 c92efa57-630b-4861-b058-cf58834340f0
2016-02-14 13:13:49 +00:00
timrov
10e4b669c6
Removing two subroutines from PH, because they were copied to LR_Modules. Update Makefiles correspondingly.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12123 c92efa57-630b-4861-b058-cf58834340f0
2016-02-14 13:04:35 +00:00
timrov
707e58243f
TDDFPT routines, which compute the response density, now use the original PH routines, which allows us to delete the duplicated parts of the code. Some documentation of the PH routines.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12120 c92efa57-630b-4861-b058-cf58834340f0
2016-02-14 12:41:19 +00:00
giannozz
e710e342f3
Removal of unused "iunigk" variable
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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
calandra
5774002093
A . was missing .AND..NOT.
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MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12090 c92efa57-630b-4861-b058-cf58834340f0
2016-02-02 21:03:35 +00:00
calandra
3bef188624
Without this change the routine was overwriting the dynq0
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in the case of Wannier interpolation of the electron-phonon
matrix element.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12089 c92efa57-630b-4861-b058-cf58834340f0
2016-02-02 21:02:16 +00:00
calandra
d37af743f4
could not link due to missing dependency LRMODS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12087 c92efa57-630b-4861-b058-cf58834340f0
2016-02-02 10:37:59 +00:00
giannozz
33ec1a8646
A few minor things left out of last commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12074 c92efa57-630b-4861-b058-cf58834340f0
2016-01-26 13:06:44 +00:00
giannozz
1fea499fae
Since we are in the process of moving stuff around, I think it is a good
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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
paulatto
2ea559a48b
Missing argument can cause crashes and eisenbugs
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12070 c92efa57-630b-4861-b058-cf58834340f0
2016-01-26 10:57:59 +00:00
ccavazzoni
b9da770dff
- Changes for LAXlib
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12062 c92efa57-630b-4861-b058-cf58834340f0
2016-01-23 20:10:10 +00:00
degironc
e54f9a79d6
updated dependencies for addusdbec*.f90 move
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12050 c92efa57-630b-4861-b058-cf58834340f0
2016-01-22 03:57:01 +00:00
degironc
f997c42b5a
set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files
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transform_dbecsum_so.f90 and transform_dbecsum_nc.f90 appendened to set_dbecsum_nc.f90 that calls them
transform_int3_so extracted from PHonon/PH/transform_int_so.f90 and appended to set_int3_nc.f90 that calls it
transform_int3_nc extracted from PHonon/PH/transform_int_nc.f90 and appended to set_int3_nc.f90 that calls it
dependencies updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12047 c92efa57-630b-4861-b058-cf58834340f0
2016-01-22 03:00:30 +00:00
degironc
521686bbd6
becp1 variable moved form phus -> lrus
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addvscf.f90 moved in LR_Modules (done in previous commit)
updated dependencies and USE statements
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12046 c92efa57-630b-4861-b058-cf58834340f0
2016-01-22 01:50:14 +00:00
degironc
91c8818bfd
set_small_group_of_q delated by mistake, restored
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12044 c92efa57-630b-4861-b058-cf58834340f0
2016-01-21 16:04:55 +00:00
degironc
a29d278e13
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12043 c92efa57-630b-4861-b058-cf58834340f0
2016-01-21 00:57:35 +00:00
degironc
701d3932d5
index of the perturbation moved as las index in int3
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now it is
int3(nhm,nhm,nat,nspin,npert) = \int Delta V_Hxc Q d^3r
and similarly for int3_nc, int3_paw
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12041 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 23:42:39 +00:00
degironc
3030e37f01
cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12039 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 22:17:19 +00:00
giannozz
452fe345cd
Missing variable in serial case + updated make.depend
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12038 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 21:04:20 +00:00
degironc
2d4e3fda5a
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
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dependencies updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12033 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 14:53:42 +00:00
degironc
101e401714
iit was not a good idea... yet
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12031 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 13:02:44 +00:00
degironc
6e2d87da8f
cg_ph renamed cg_lr and moved to LR_Modules/lrcom.f90
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12029 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 11:09:35 +00:00
giannozz
e193710eaa
Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
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module invmat. Should be harmless, but please check.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12028 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 10:34:27 +00:00
degironc
6c27413b23
that was easy too...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12027 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 10:16:34 +00:00
degironc
d5c10b6dce
that was easy... just updating some dependencies
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12025 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 09:22:29 +00:00
degironc
7edc6821df
moving run_nscf to LR_Modules was not such a good idea.. too many dependencies
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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
cd6ecc427e
code compiles
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12021 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 08:26:12 +00:00
degironc
57f4c6a4fa
ch_psi_all.f90 moved to LR_Modules,
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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
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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
f4bb6a346d
compiling version + a litle cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12011 c92efa57-630b-4861-b058-cf58834340f0
2016-01-19 15:24:50 +00:00
degironc
732599bb5c
removing cft_wave copy from PH
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12008 c92efa57-630b-4861-b058-cf58834340f0
2016-01-19 13:55:06 +00:00
degironc
c436762fe4
dependencies and Makefiles updated so that "make all" compiles
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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
77b40b0552
Unused variables removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11995 c92efa57-630b-4861-b058-cf58834340f0
2016-01-15 15:50:07 +00:00
giannozz
6c39109188
More removal of unused variables
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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
dalcorso
7af204e5d3
Small changes to the comments.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11992 c92efa57-630b-4861-b058-cf58834340f0
2016-01-14 18:47:23 +00:00
giannozz
644f44d193
Phonon (hopefully) fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11986 c92efa57-630b-4861-b058-cf58834340f0
2016-01-14 16:10:11 +00:00
giannozz
9d708045b5
Module gvecw moved to Modules/; variables for modified kinetic energy merged
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with PW. There are several other variables that can be merged now, but these
three were easier and required changes to a very small number of routines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11983 c92efa57-630b-4861-b058-cf58834340f0
2016-01-13 18:33:08 +00:00
giannozz
ab41faf807
Correct reference; added message on presumably incorrect calculation of the
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phonon contribution to the dielectric tensor in presence of TO-LO splitting
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11979 c92efa57-630b-4861-b058-cf58834340f0
2016-01-12 16:16:39 +00:00
giannozz
1bb16ac2c1
Minor udpdates to documentation, version number updated to 5.3
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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
giannozz
995b8ecfeb
Extrapolation machinery moved to a module, related variables removed from
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control_flags; no other changes. A few updates to make.depend files.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11933 c92efa57-630b-4861-b058-cf58834340f0
2016-01-02 13:24:44 +00:00
giannozz
3606bffe8f
More remopval of confusing references to "istep"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11906 c92efa57-630b-4861-b058-cf58834340f0
2015-12-15 17:41:47 +00:00
ccavazzoni
adb2110747
- again dependencies
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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
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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
04dcb1f449
Cleanup: USE pwcom replaced by USE 'specific module',only: 'list of variables'
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11846 c92efa57-630b-4861-b058-cf58834340f0
2015-11-18 09:12:21 +00:00
dalcorso
abb4e6a6a4
Compilation problem with yesterday commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11843 c92efa57-630b-4861-b058-cf58834340f0
2015-11-17 16:36:35 +00:00
giannozz
948b141a35
Cleanup, comments aligned to reality. This routine could be used (and useful) in
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many more places.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11842 c92efa57-630b-4861-b058-cf58834340f0
2015-11-16 21:37:44 +00:00
dceresoli
6be891573d
Possibility to read `outdir' from input.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11838 c92efa57-630b-4861-b058-cf58834340f0
2015-11-11 09:20:33 +00:00
giannozz
cdb1878c0b
Another temporary file that shouldn't be there
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11829 c92efa57-630b-4861-b058-cf58834340f0
2015-11-05 10:45:54 +00:00
giannozz
71276fcde4
Temporary files shouldn't be in the svn
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11828 c92efa57-630b-4861-b058-cf58834340f0
2015-11-05 10:45:17 +00:00
giannozz
515d8387db
When dynamical matrices are written in xml format, the lattice vectors should
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not be divided by the lattica parameter
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11826 c92efa57-630b-4861-b058-cf58834340f0
2015-11-04 13:41:28 +00:00
ccavazzoni
780f46c67f
- separation of fft data type instances and scatter functions in different modules
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11813 c92efa57-630b-4861-b058-cf58834340f0
2015-10-29 09:08:16 +00:00
giannozz
9271c22bb5
Example now runs out of the box
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11806 c92efa57-630b-4861-b058-cf58834340f0
2015-10-24 20:39:55 +00:00
paulatto
2e8031fd95
While fixing a previous bug on xml format I think I introduced a new one
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This should fix both, although it is still impossible to specify the input grid and dyn files by hand when usinf xml format
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11794 c92efa57-630b-4861-b058-cf58834340f0
2015-10-20 14:36:37 +00:00
giannozz
b02164c4d6
Re-added needed call after today's chage to hinit1 - re-calculation of
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structure factors is hidden in charge density extrapolation!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11782 c92efa57-630b-4861-b058-cf58834340f0
2015-10-09 21:15:36 +00:00
giannozz
28b3218709
Gamma-specific phonon code was broken
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11781 c92efa57-630b-4861-b058-cf58834340f0
2015-10-09 19:59:51 +00:00
giannozz
b5db8d6d76
Standard F2003 calls to: get_environment_variable, get_command_argument,
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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
spigafi
bb0761a565
Fixes for NAG Fortran compiler -- courtesy of Samuel Poncé and Henry Lambert (Oxford)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11748 c92efa57-630b-4861-b058-cf58834340f0
2015-09-22 20:24:28 +00:00
giannozz
9592f95ef4
Wrappers for iargc, getarg, getenv used everywhere. Next step: replace them
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with standard calls if accepted by all relevant compilers
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11744 c92efa57-630b-4861-b058-cf58834340f0
2015-09-21 21:04:37 +00:00
giannozz
c914890b4a
More fixes for NAG compiler, activated by -D__NAG, for iargc, getarg intrinsic
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11742 c92efa57-630b-4861-b058-cf58834340f0
2015-09-20 09:10:55 +00:00
giannozz
10fcd8489e
Removed nonstandard call to "system"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11741 c92efa57-630b-4861-b058-cf58834340f0
2015-09-19 20:35:38 +00:00
giannozz
da7c989048
Some more cleanup of manuals
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11738 c92efa57-630b-4861-b058-cf58834340f0
2015-09-18 09:53:40 +00:00
giannozz
def4841da0
Version update, removed obsolete image
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11737 c92efa57-630b-4861-b058-cf58834340f0
2015-09-18 09:47:10 +00:00
giannozz
0158d45bff
More ordering of variable definitions
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11733 c92efa57-630b-4861-b058-cf58834340f0
2015-09-17 08:51:10 +00:00
paulatto
08a572991e
bugfix: when providing a list of files to q2r, an empty string would be sent to has_xml for cheking. Thanks to another bug in has_xml this would result in q2r trying to read xml
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11719 c92efa57-630b-4861-b058-cf58834340f0
2015-09-07 09:40:51 +00:00
dalcorso
e0d1b53588
gamma_gamma tricks with images not implemented in the phonon code. Added
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a check to stop the code in this case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11669 c92efa57-630b-4861-b058-cf58834340f0
2015-08-06 14:17:51 +00:00
spigafi
44eb13bdc6
Updated various version numbers
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11600 c92efa57-630b-4861-b058-cf58834340f0
2015-06-20 15:15:13 +00:00
dalcorso
ec044e58cf
Small cleanup of unused variables.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11584 c92efa57-630b-4861-b058-cf58834340f0
2015-06-18 14:39:38 +00:00
giannozz
7a2070fda6
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11583 c92efa57-630b-4861-b058-cf58834340f0
2015-06-18 11:07:40 +00:00
giannozz
c4f38b62d9
Merged espresso-el-ph-to-yambo. Affects only the phonon code. Adds a single
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file PHonon/PH/yambo.f90 and modifies in minimal ways a few more. Note that
the followin changes in espresso/PHonon/PH/elphon.f90:
121c123,124
< IF ( nspin_mag_ /= nspin_mag ) CALL errore ('elphon', &
---
> IF (ibrav_.NE.ibrav .OR. ABS ( celldm_ (1) - celldm (1) ) > 1.0d-5 &
> .OR. (nspin_mag_ /= nspin_mag ) ) CALL errore ('elphon', &
and in espresso/PHonon/PH/io_dyn_mat.f90:
92,93c92
< ibrav_=0
< CALL iotk_write_dat(iunout, "BRAVAIS_LATTICE_INDEX", ibrav_ )
---
> CALL iotk_write_dat(iunout, "BRAVAIS_LATTICE_INDEX", ibrav )
95,97c94
< celldm_=0.0_DP
< celldm_(1)=celldm(1)
< CALL iotk_write_dat(iunout, "CELL_DIMENSIONS", celldm_ )
---
> CALL iotk_write_dat(iunout, "CELL_DIMENSIONS", celldm )
revert to the previous behaviour, that is, write ibrav and celldm to XML files
containing the dynamical matrix.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11582 c92efa57-630b-4861-b058-cf58834340f0
2015-06-18 11:04:52 +00:00
giannozz
21b0bac008
Minor update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11572 c92efa57-630b-4861-b058-cf58834340f0
2015-06-12 06:29:28 +00:00
giannozz
25a3d719e7
cgather_sym replaced by generic interface gather_grid - there is no reason
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to collect a FFT array on all processors as cgather_sym does, since only the
first processor writes to file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11532 c92efa57-630b-4861-b058-cf58834340f0
2015-05-08 12:55:32 +00:00
giannozz
3d01263af6
Routines grid_scatter, cscatter_sym, cscatter_smooth, cscatter_custom, all
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replaced by a single interface routine scatter_grid. Should be harmless, but
it was tested a bit only in PW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11530 c92efa57-630b-4861-b058-cf58834340f0
2015-05-07 20:34:19 +00:00
giannozz
c712255b03
Cleanup of the too many gather/scatter routines, first step:
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a single interface "gather_grid" replaces "grid_gather", "gather_smooth",
"cgather_smooth", "cgather_custom". The FFT descriptor is always passed
as argument. Should be safe but beware: I tested only PW.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11526 c92efa57-630b-4861-b058-cf58834340f0
2015-05-06 16:45:50 +00:00
giannozz
ef57da5ef6
Removal of __STD_F95 preprocessing option: compilers that do not accept
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allocatable arrays in derived-type structures are obsolete, and moreover,
there is some new code that wouldn't compile
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11514 c92efa57-630b-4861-b058-cf58834340f0
2015-05-05 21:11:38 +00:00
degironc
6f774d6f94
for my peace of mind I renamed
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fft_orbital_gamma -> invfft_orbital_gamma (since it uses invfft!)
bfft_orbital_gamma -> fwfft_orbital_gamma (since it uses fwfft!)
fft_orbital_k -> invfft_orbital_k (since it uses invfft!)
bfft_orbital_k -> fwfft_orbital_k (since it uses fwfft!)
I replaced all the istances I could find in the trunk.
Apologies if I missed any.
Stefano dG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11489 c92efa57-630b-4861-b058-cf58834340f0
2015-04-24 14:21:35 +00:00
giannozz
7edb71f3eb
Check on ibrav and celldm removed - it may lead to bogus error messages
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11483 c92efa57-630b-4861-b058-cf58834340f0
2015-04-22 14:30:33 +00:00
giannozz
568862e265
Obsolete reference to EE/ and to $LIBMIN removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11471 c92efa57-630b-4861-b058-cf58834340f0
2015-04-07 13:32:42 +00:00
dalcorso
2f150dd540
Bug fix: option only_init + US or PAW was not working.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11414 c92efa57-630b-4861-b058-cf58834340f0
2015-02-27 09:15:58 +00:00
giannozz
374ca246ea
Version number updated to 5.1.2 everywhere
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11405 c92efa57-630b-4861-b058-cf58834340f0
2015-02-21 09:27:03 +00:00
giannozz
9bf1efe371
Removed obsolete preprocessing flags
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11356 c92efa57-630b-4861-b058-cf58834340f0
2015-02-03 13:09:18 +00:00
giannozz
900ef13281
Last change too hasty, it was correct as it was
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11319 c92efa57-630b-4861-b058-cf58834340f0
2015-01-20 08:27:29 +00:00
giannozz
fb6166497c
Ooops ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11318 c92efa57-630b-4861-b058-cf58834340f0
2015-01-20 08:10:54 +00:00
giannozz
f5b14db26a
Check on obsolete variable made less strict (for now)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11315 c92efa57-630b-4861-b058-cf58834340f0
2015-01-20 08:05:29 +00:00
giannozz
f9860fe1fd
Ooops ... multiple syntax errors in one of thelast commits
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11292 c92efa57-630b-4861-b058-cf58834340f0
2014-12-12 11:07:59 +00:00
giannozz
a7ef3557fb
"iverbosity" in phonon input replaced by "verbosity" (with warning)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11288 c92efa57-630b-4861-b058-cf58834340f0
2014-12-08 16:13:02 +00:00
giannozz
9a5eef87b4
Yet Another Phonon Check
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11253 c92efa57-630b-4861-b058-cf58834340f0
2014-11-06 22:08:12 +00:00
giannozz
56c37e08b1
Updated list of unimplemented cases in the phonon code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11248 c92efa57-630b-4861-b058-cf58834340f0
2014-11-05 19:03:27 +00:00
giannozz
39c3d2e0b3
More checks: phonon + vdW and hybrids not allowed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11247 c92efa57-630b-4861-b058-cf58834340f0
2014-11-05 18:46:25 +00:00
giannozz
be256d4bae
Added check on unimplemented DFT-D case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11246 c92efa57-630b-4861-b058-cf58834340f0
2014-11-05 14:14:50 +00:00
giannozz
a363139cf1
Added check on unimplemented DFT-D case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11245 c92efa57-630b-4861-b058-cf58834340f0
2014-11-05 14:09:32 +00:00
paulatto
a5906b86c3
Uninitialized ios value can cause spurious stop in some unlucky case.
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LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11232 c92efa57-630b-4861-b058-cf58834340f0
2014-10-17 12:24:43 +00:00
giannozz
9c8547e382
Version numbers updated to 5.1.1
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11230 c92efa57-630b-4861-b058-cf58834340f0
2014-10-16 13:48:55 +00:00
giannozz
5143bab836
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11170 c92efa57-630b-4861-b058-cf58834340f0
2014-09-17 13:04:20 +00:00
ustcscgyer
55908a0bce
A bug in ch_psi_gamma is corrected: a. G=0 component b. Dimension of wfc should be 2*npw if ddot is used instead of zdotc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11151 c92efa57-630b-4861-b058-cf58834340f0
2014-09-05 14:25:15 +00:00
giannozz
e47f562b2c
Clarification on eigenvectors vs eigendisplacements (once again).
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Please verify whether what is written is true.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11148 c92efa57-630b-4861-b058-cf58834340f0
2014-08-29 14:44:27 +00:00
timrov
e840e48d74
Added an option to the PHonon routine (which computes the response Hartree+XC potentials) when the response Hartree potential is computed with the Martyna-Tuckerman correction (needed for turboTDDFPT).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11144 c92efa57-630b-4861-b058-cf58834340f0
2014-08-22 14:51:53 +00:00
spigafi
a1363138c9
Harmless change in PH compile chain (but helps to build PH for QE-GPU)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11130 c92efa57-630b-4861-b058-cf58834340f0
2014-08-04 15:54:35 +00:00
giannozz
e73fe6a1ce
The previous commit contained a change that wasn't supposed to be there
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(I was verifying if phonon can be run after a vc-relax run; it actually
does and no changes are needed since the data file does not appear as
produced by a vc-relax run)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11095 c92efa57-630b-4861-b058-cf58834340f0
2014-07-21 10:53:50 +00:00
giannozz
7ab7a97fca
A few cases of unitialized variables, courtesy of Pietro Bonfa'
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11094 c92efa57-630b-4861-b058-cf58834340f0
2014-07-21 09:43:30 +00:00
giannozz
b8fe6ff8bf
Updated obsolete link
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11072 c92efa57-630b-4861-b058-cf58834340f0
2014-07-04 07:07:01 +00:00
giannozz
623894c595
forgotten print
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11041 c92efa57-630b-4861-b058-cf58834340f0
2014-06-13 15:07:16 +00:00
giannozz
20dc484893
The recently introduced fix for the G=0 term of the deformation potential at
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q=0 had turned a complex variable into a real one. While likely harmless, it
isn't justified. Moreover the same variable was in the case of PAW not only
complex but also local and potentially undefined in the calling routine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11040 c92efa57-630b-4861-b058-cf58834340f0
2014-06-12 15:23:27 +00:00
calandra
4a94de6059
Completed modification to assure continuity of
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dvscf(G=0) for q->0.
For details see Phys RevB 82 165111 section III B
Not tested with PAW.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10995 c92efa57-630b-4861-b058-cf58834340f0
2014-05-23 08:37:24 +00:00
giannozz
2f864613db
Discontinuity in Delta V_{scf} at q=0 fixed (courtesy of Matteo Calandra)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10988 c92efa57-630b-4861-b058-cf58834340f0
2014-05-21 07:25:42 +00:00
giannozz
6216666a22
Correct spelling is "length", not "lenght"
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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
giannozz
c8bb567040
Convert all zdotc to lowercase - may be useful in case preprocessing of zdotc
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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
kokalj
3e76d41e09
Improving the syntactical definition (description) of the input lines
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that follow the InputPH namelist.
*** Please check if correctly understood & specified !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10887 c92efa57-630b-4861-b058-cf58834340f0
2014-04-22 11:16:04 +00:00
giannozz
9840aded76
make.depend updated
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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
dalcorso
f538bb0f1a
Minor update of phonon example15, mainly cleanup of the outdir directory.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10875 c92efa57-630b-4861-b058-cf58834340f0
2014-04-11 15:37:29 +00:00
dalcorso
2dd07e77ab
Unnecessary (and wrong) cleanup removed.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10874 c92efa57-630b-4861-b058-cf58834340f0
2014-04-11 14:45:32 +00:00
dalcorso
42348442bd
Image_example script update. outdir cleanup updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10873 c92efa57-630b-4861-b058-cf58834340f0
2014-04-11 14:41:34 +00:00
dalcorso
d5f05404f0
Grid_recover_example updated. outdir directory cleanup updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10872 c92efa57-630b-4861-b058-cf58834340f0
2014-04-11 14:10:33 +00:00
dalcorso
67c18c9d24
GRID_example scripts updated, new outdir cleanup also in these scripts.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10871 c92efa57-630b-4861-b058-cf58834340f0
2014-04-11 13:41:27 +00:00
dalcorso
faeddc6606
Bug fix: the phonon recover starting from the bands of the first q point was
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not working.
Recover example updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10870 c92efa57-630b-4861-b058-cf58834340f0
2014-04-11 12:49:01 +00:00
dalcorso
974eb497ab
Phonon Partial_example updated. Reference updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10867 c92efa57-630b-4861-b058-cf58834340f0
2014-04-09 14:44:49 +00:00
dalcorso
bd8b7e079e
Small change to phonon example14.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10865 c92efa57-630b-4861-b058-cf58834340f0
2014-04-09 14:16:25 +00:00
dalcorso
7f58441b8f
Phonon example11 updated. Reference updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10864 c92efa57-630b-4861-b058-cf58834340f0
2014-04-09 14:09:42 +00:00
dalcorso
18c429d493
Phonon example10 updated. Reference updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10863 c92efa57-630b-4861-b058-cf58834340f0
2014-04-09 14:00:22 +00:00
giannozz
e9293bffd7
Updates to version number in preparation of next release
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10860 c92efa57-630b-4861-b058-cf58834340f0
2014-04-09 08:41:02 +00:00
dalcorso
1c5e6a0f8a
Misplaced variable prevented the print of the zue effective charges.
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Phonon example08 updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10859 c92efa57-630b-4861-b058-cf58834340f0
2014-04-08 17:09:26 +00:00
dalcorso
fb05e0fb7a
Phonon example06 updated. Reference updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10858 c92efa57-630b-4861-b058-cf58834340f0
2014-04-08 16:09:26 +00:00
dalcorso
0904c82058
Small change to phonon example05.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10857 c92efa57-630b-4861-b058-cf58834340f0
2014-04-08 16:04:05 +00:00
dalcorso
f372706c00
Phonon example04 updated. Reference updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10856 c92efa57-630b-4861-b058-cf58834340f0
2014-04-08 15:59:31 +00:00
dalcorso
741f797942
Phonon example02 updated, reference updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10855 c92efa57-630b-4861-b058-cf58834340f0
2014-04-08 15:35:00 +00:00
dalcorso
ffce325e0a
Small update of the first phonon example01, and new reference output.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10853 c92efa57-630b-4861-b058-cf58834340f0
2014-04-08 14:21:50 +00:00
dalcorso
4c766a4d8e
The call to stop_run in run_nscf updated to the new routines.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10852 c92efa57-630b-4861-b058-cf58834340f0
2014-04-08 12:51:08 +00:00
dalcorso
502356db8e
Corrected a problem with PHonon/example10 due to a wrong variable declaration.
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QE 5.0.3 was correct.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10850 c92efa57-630b-4861-b058-cf58834340f0
2014-04-07 17:03:38 +00:00
dalcorso
e08fbec27d
Another problem with tempdir directory cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10849 c92efa57-630b-4861-b058-cf58834340f0
2014-04-07 09:43:29 +00:00
dalcorso
98b9d1b444
Small change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10847 c92efa57-630b-4861-b058-cf58834340f0
2014-04-07 09:23:58 +00:00
dalcorso
8921521126
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10843 c92efa57-630b-4861-b058-cf58834340f0
2014-04-03 16:42:37 +00:00
dalcorso
b09d34045e
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10842 c92efa57-630b-4861-b058-cf58834340f0
2014-04-03 16:23:56 +00:00
marcobn
d8ad74add1
some more cleaning
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10787 c92efa57-630b-4861-b058-cf58834340f0
2014-03-02 17:11:39 +00:00
giannozz
ccdbd1d506
Some make.depend updated. Some others also need to be updated
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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
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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
dalcorso
e337e51858
Support to the variable always_run was not complete.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10737 c92efa57-630b-4861-b058-cf58834340f0
2014-02-07 17:27:32 +00:00
giannozz
cb3be9ab9a
Some cleanup, courtesiy of Marco Govoni
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10735 c92efa57-630b-4861-b058-cf58834340f0
2014-02-07 11:06:41 +00:00
dalcorso
5f585307b2
Cleanup of Recover_example and Partial_example updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10731 c92efa57-630b-4861-b058-cf58834340f0
2014-02-06 09:32:22 +00:00
dalcorso
b9a04a739e
Cleanup of phonon examples 12, 13, 14 updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10728 c92efa57-630b-4861-b058-cf58834340f0
2014-02-05 17:05:25 +00:00
dalcorso
74bb032764
Cleanup of the phonon examples 07 08 09 10 11 updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10727 c92efa57-630b-4861-b058-cf58834340f0
2014-02-05 16:49:14 +00:00
dalcorso
4e9d238734
Cleanup of phonon examples 04,05,06 updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10726 c92efa57-630b-4861-b058-cf58834340f0
2014-02-05 16:22:50 +00:00
dalcorso
3ad502335b
Phonon examples 02 and 03 cleanup updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10725 c92efa57-630b-4861-b058-cf58834340f0
2014-02-05 15:52:26 +00:00
dalcorso
87b4ecddec
Phonon example01 cleanup updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10724 c92efa57-630b-4861-b058-cf58834340f0
2014-02-05 15:38:02 +00:00
marcobn
2378d8dec5
one more cleaning
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10707 c92efa57-630b-4861-b058-cf58834340f0
2014-01-29 16:10:24 +00:00
dalcorso
76f7402dd2
Missing copyright.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10701 c92efa57-630b-4861-b058-cf58834340f0
2014-01-28 15:25:35 +00:00
dalcorso
7e95e07ad9
More consistent communicator.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10700 c92efa57-630b-4861-b058-cf58834340f0
2014-01-28 15:04:23 +00:00
dalcorso
cda7ddf22a
Other misleading error messages.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10684 c92efa57-630b-4861-b058-cf58834340f0
2014-01-13 10:17:53 +00:00
giannozz
d15bc37c6d
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10676 c92efa57-630b-4861-b058-cf58834340f0
2014-01-11 09:14:49 +00:00
giannozz
7c20113ee7
Restart in parallel case was incorrect
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10674 c92efa57-630b-4861-b058-cf58834340f0
2014-01-10 22:07:42 +00:00
dalcorso
669a8407da
Added two variables, not currently used:
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with_ext_images: setting this variable to .true. an external driver can
take control of what each image computes.
always_run: setting this variable to .true. forces the do_phonon routine
to return without stopping when it finishes the calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10673 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 17:27:27 +00:00
dalcorso
c717458205
The main loop over q in the phonon code moved to a separate subroutine that
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can be called by other external drivers.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10672 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 17:06:57 +00:00
dalcorso
a0d66bca95
Call environment_end before stopping after writing the modes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10671 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 16:55:17 +00:00
dalcorso
39b93228b0
Close the iudyn file.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10670 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 16:50:32 +00:00
dalcorso
02489d3e46
Added some cleanup of variables in check initial status. Needed if this
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routine is called several times by an external driver.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10669 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 16:38:45 +00:00
dalcorso
842feab6c5
Bug fix: a check was not completely correct, usually harmless.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10668 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 16:29:08 +00:00
dalcorso
9691bd4cc5
More consistent broadcast and other small changes to phq_readin.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10667 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 16:19:07 +00:00
dalcorso
a62f546434
A more consistent broadcast.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10666 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 16:07:55 +00:00
dalcorso
77c16cdff2
Removed a change introduced in previous commit. Note however that this cleaning
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instruction is wrong and is not cleaning anything.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10665 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 16:01:41 +00:00
dalcorso
4cdd6b5e0a
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10664 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 15:46:06 +00:00
julenl
75f0e9c6ac
Simple example for computing IR/Raman espectra with ph.x from scf to final graph.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10648 c92efa57-630b-4861-b058-cf58834340f0
2013-12-27 21:14:50 +00:00
giannozz
5929f1508d
MPI initialization and closing made uniform: all codes start mpi by calling
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"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
dalcorso
8115191a46
Small additional info.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10615 c92efa57-630b-4861-b058-cf58834340f0
2013-11-23 15:28:57 +00:00
dalcorso
455e91cf39
Bug fix: a problem with the BZ path finding in matdyn.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10614 c92efa57-630b-4861-b058-cf58834340f0
2013-11-23 15:23:34 +00:00
dalcorso
8566a9499b
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10613 c92efa57-630b-4861-b058-cf58834340f0
2013-11-23 15:02:37 +00:00
dalcorso
942a918f4c
Missing bcast of recently introduced variables.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10612 c92efa57-630b-4861-b058-cf58834340f0
2013-11-23 15:00:52 +00:00
marcobn
7dd6c8f18f
general cleaning of unused variables + symmetry operations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10607 c92efa57-630b-4861-b058-cf58834340f0
2013-11-21 20:42:03 +00:00
dalcorso
28b149da9b
Bug fix: task groups + PH + noncollinear were not working. (Courtesy Y. Timrov)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10602 c92efa57-630b-4861-b058-cf58834340f0
2013-11-18 17:27:30 +00:00
giannozz
7c01062ba0
Final (?) set of changes to the build system, especially for Windows (Axel)
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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
marcobn
69e1f85432
simplification in xml data reading
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10588 c92efa57-630b-4861-b058-cf58834340f0
2013-11-06 21:27:34 +00:00
marcobn
5a4b10482a
simplification in xml data reading
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10587 c92efa57-630b-4861-b058-cf58834340f0
2013-11-06 21:24:16 +00:00
giannozz
c1f947ba6e
make.depend updated + minor format fix
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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
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(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
fc067d78ac
missing comma in format (harmless)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10560 c92efa57-630b-4861-b058-cf58834340f0
2013-10-28 09:16:50 +00:00
giannozz
95600c8582
More cleanup of parallel modules: mp_global no longer contains references to
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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
4c269ac75b
All references to world_comm removed: all parallelism in QE takes place
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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
ccavazzoni
3667d17bd3
- optional communicator completely removed
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- 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
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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
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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
giannozz
41c8b628f1
Minor fixes by Axel to reduce the number of compiler warnings - harmless but
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too many of them may hide serious warnings
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10524 c92efa57-630b-4861-b058-cf58834340f0
2013-10-10 12:46:35 +00:00
ccavazzoni
34781504de
- more implicit world communicator clean-up
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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
giannozz
041d970f65
More minor MPI changes by Axel:
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- 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
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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
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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
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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
3e09ccb6ba
adding explicit communicator in "mp" cals
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10485 c92efa57-630b-4861-b058-cf58834340f0
2013-09-26 20:49:26 +00:00
ccavazzoni
b8ea23a935
- commit of Axel patches to remove dependencies form mpi_world_comm
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and to setup blacs grid accordingly
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10482 c92efa57-630b-4861-b058-cf58834340f0
2013-09-26 15:48:43 +00:00
dalcorso
a0e240813d
Support for Brillouin zone labels extended to the matdyn.x code.
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Phonon example02 updated accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10477 c92efa57-630b-4861-b058-cf58834340f0
2013-09-24 16:57:26 +00:00
dalcorso
49690bc820
Some change to the logic of generate_k_along_lines.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10464 c92efa57-630b-4861-b058-cf58834340f0
2013-09-21 09:24:27 +00:00
giannozz
e0086b6882
The IFLAGS variable is set in make.sys to a value that works if sources are
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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
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"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
d22f5ceda0
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10416 c92efa57-630b-4861-b058-cf58834340f0
2013-08-01 16:13:54 +00:00
dalcorso
028832b8ef
Added the patch to dynmat.f90 provided by A. Fonary to write the
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eigenvectors on output. They are written only if explicitely requested
in input.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10408 c92efa57-630b-4861-b058-cf58834340f0
2013-08-01 07:51:30 +00:00
marcobn
48a7998771
format fix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10407 c92efa57-630b-4861-b058-cf58834340f0
2013-07-31 12:23:41 +00:00
marcobn
6225366187
format fix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10406 c92efa57-630b-4861-b058-cf58834340f0
2013-07-31 12:22:49 +00:00
dalcorso
812a9e9662
Bug fix: epsil + paw was not working with pool parallelization.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10401 c92efa57-630b-4861-b058-cf58834340f0
2013-07-25 09:53:37 +00:00
marcobn
58f4abf5bb
updated example files
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10397 c92efa57-630b-4861-b058-cf58834340f0
2013-07-20 14:49:54 +00:00
giannozz
482a69805b
Phonon with images should read from a single processor, not one processor
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per image. The check on "ionode" is replaced by a check on :"meta_ionode".
Cleanup. Beware unintended side effects, but the only one I can think of is
that "outdir" is now globally set to its value read from input, which should
be harmless.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10394 c92efa57-630b-4861-b058-cf58834340f0
2013-07-17 16:59:31 +00:00
dalcorso
05e8ac363f
phq_summary now writes the point group name on output.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10393 c92efa57-630b-4861-b058-cf58834340f0
2013-07-17 16:09:29 +00:00
calandra
e1fac94340
The changes in elphon.F90 concerning the array
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int3 were not carried out in ep_matrix_element_wannier.f90
I include them in this version.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10392 c92efa57-630b-4861-b058-cf58834340f0
2013-07-17 15:50:07 +00:00
dalcorso
99ae1f2848
Bug fix: problem with the symmetry analysis in D_6h. The problem appeared
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in particular cases after the symmetry reshuffling made by the phonon code.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10389 c92efa57-630b-4861-b058-cf58834340f0
2013-07-17 09:22:12 +00:00
gsamsonidze
48fdd3f2ef
matdyn: variable missing from namelist
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10388 c92efa57-630b-4861-b058-cf58834340f0
2013-07-17 04:06:21 +00:00
paulatto
ee9a832bfd
a wrong USE caused the file to not compile
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10377 c92efa57-630b-4861-b058-cf58834340f0
2013-07-12 09:13:34 +00:00
giannozz
9bf64a5ee7
Calculation of Raman coefficients with finite differences wasn't working
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any longer
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10376 c92efa57-630b-4861-b058-cf58834340f0
2013-07-11 19:15:12 +00:00
giannozz
9f9f7d4e21
DOS characters removed (once again)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10338 c92efa57-630b-4861-b058-cf58834340f0
2013-06-28 20:13:32 +00:00
giannozz
857f524175
Bug in exx.f90 (courtesy of Simone Ziraldo): bad array copy if nopool=1,
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plus minor things here and there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10335 c92efa57-630b-4861-b058-cf58834340f0
2013-06-25 13:30:44 +00:00
marcobn
ab687f61c4
updated Makefile for FD
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10314 c92efa57-630b-4861-b058-cf58834340f0
2013-06-10 23:17:38 +00:00
marcobn
072d98dddc
compute Z*, dielectric and Raman tensor with finite differences of finite electric fields (a la P. Umari and A. Pasquarello
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10313 c92efa57-630b-4861-b058-cf58834340f0
2013-06-10 23:17:01 +00:00
marcobn
8b46c57d57
added full symmetry to construction of interatomic force constants
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10312 c92efa57-630b-4861-b058-cf58834340f0
2013-06-10 23:15:47 +00:00
marcobn
c1e232c71d
added full symmetry to generation of displacements
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10311 c92efa57-630b-4861-b058-cf58834340f0
2013-06-10 21:08:29 +00:00
giannozz
6d53a1a9ba
Removed DOS ^M characters - please do not add DOS characters! remove them with
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cat file1 | tr -d 'control-V control-M' > file2
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10292 c92efa57-630b-4861-b058-cf58834340f0
2013-06-01 07:13:52 +00:00
giannozz
baf36f4721
A few changes requested in Lausanne for high-throughput applications:
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- a run started with an existing EXIT file, stopping after initialization
("dry run") writes the xml file before stopping
- run_pwscf returns an integer variable contaning the exit status (instead
of a logical variable): -1 if stopped by user request, 0 if converged,
1 if not converged, 2 if error exit. This variable is passed to stop_run
and to the stop command. Apparently the exit status is trasmitted to the
operating system if .ge. 0 but not if -1 (fortran doesn't like "stop -1")
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10286 c92efa57-630b-4861-b058-cf58834340f0
2013-05-30 13:50:28 +00:00
marcobn
eaee5b252d
fixed bug in reading the ifc's from finite displacememnts for phonon transport
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10276 c92efa57-630b-4861-b058-cf58834340f0
2013-05-24 20:24:12 +00:00
marcobn
f90d7f86b1
memory management fix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10240 c92efa57-630b-4861-b058-cf58834340f0
2013-05-09 19:11:50 +00:00
marcobn
a5953bea31
added a sample job script to run the finite displacement calculations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10231 c92efa57-630b-4861-b058-cf58834340f0
2013-05-07 18:48:54 +00:00
marcobn
50c2578a91
bug fix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10214 c92efa57-630b-4861-b058-cf58834340f0
2013-05-01 19:19:31 +00:00
giannozz
d6f0c24900
Variable "swfcatom" moved out of module "ldaU" into module "basis". The
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latter moved to a separate file called "atomic_wfc_mod.f90". It is slightly
confusing right now but it will be cleaned up later. No real changes.
More OpenMP parallelization of Hubbard force calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10209 c92efa57-630b-4861-b058-cf58834340f0
2013-04-30 18:09:31 +00:00
giannozz
073ec32090
Removed reference to obsolete variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10207 c92efa57-630b-4861-b058-cf58834340f0
2013-04-29 19:11:41 +00:00
dalcorso
2c4ac6cab9
Cleanup. This part of code has been moved in check_if_partial_dyn.f90.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10205 c92efa57-630b-4861-b058-cf58834340f0
2013-04-29 15:10:31 +00:00
giannozz
0978c88a5a
Small error in documentation (courtesy of Hui Wang)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10204 c92efa57-630b-4861-b058-cf58834340f0
2013-04-29 15:07:29 +00:00
dalcorso
6998a35f55
No need to check for restart file if no band is found.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10203 c92efa57-630b-4861-b058-cf58834340f0
2013-04-29 14:18:15 +00:00
dalcorso
615e236166
Harmless bug fix. tmp_dir should not be modified by check_available_bands even
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if it is rewritten later.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10202 c92efa57-630b-4861-b058-cf58834340f0
2013-04-29 14:15:40 +00:00
giannozz
d52224c338
Conversion factor THz => K (previously 50) icorrected to 47.9924
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10201 c92efa57-630b-4861-b058-cf58834340f0
2013-04-29 12:35:38 +00:00
spigafi
5e4c9c89e9
__MPI no needed, mp_startup should be internally safe.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10197 c92efa57-630b-4861-b058-cf58834340f0
2013-04-28 13:42:44 +00:00
marcobn
91bb6bb63d
bug fix for compatibility with finite displacement IFCs
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10188 c92efa57-630b-4861-b058-cf58834340f0
2013-04-26 14:11:38 +00:00
dalcorso
8c6e20b03f
Bug fix: recent changes to the GRID logic broke the partial computation
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of the dynamical matrix.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10184 c92efa57-630b-4861-b058-cf58834340f0
2013-04-24 15:23:36 +00:00
giannozz
0490c94173
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10180 c92efa57-630b-4861-b058-cf58834340f0
2013-04-22 13:54:25 +00:00
giannozz
bd1f333e47
LDA+U initialization moved out from routine setup.f90 into the lda+U module,
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together with lda+U variables extracted from pwcom.f90; stored in a separate
ldaU.f90 file. Added a yet unused variable "is_hubbard". make.depend update.
Lot of noise but nothing substantial.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10169 c92efa57-630b-4861-b058-cf58834340f0
2013-04-19 14:14:42 +00:00
dalcorso
1863022f1e
D3 updated to the new convention on the record lenghts.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10168 c92efa57-630b-4861-b058-cf58834340f0
2013-04-19 13:48:26 +00:00
dalcorso
56e540e8e3
davcio substituted with get_buffer/save_buffer for many units of ph.x.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10167 c92efa57-630b-4861-b058-cf58834340f0
2013-04-19 13:41:37 +00:00
dalcorso
5bc623b137
The recent reorganization of pwscf broke the restart of ph.x inside
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the bands and other checks.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10160 c92efa57-630b-4861-b058-cf58834340f0
2013-04-17 14:55:50 +00:00
dalcorso
37897977ee
Bug fix: the search of the band files during recover was not correct
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in some cases.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10159 c92efa57-630b-4861-b058-cf58834340f0
2013-04-17 14:50:42 +00:00
dalcorso
a5bb47eff6
Small change to the example script.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10158 c92efa57-630b-4861-b058-cf58834340f0
2013-04-17 14:44:45 +00:00
dalcorso
6e26102164
Bug fix: an unitialized variable introduced in a recent commit was producing
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random numbers in the el-ph case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10157 c92efa57-630b-4861-b058-cf58834340f0
2013-04-17 09:31:38 +00:00
dalcorso
6e5ff067d3
Several previous modifications were overwritten by a recent commit made with
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an old version of this file. Reintroduced the changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10156 c92efa57-630b-4861-b058-cf58834340f0
2013-04-17 09:26:33 +00:00
dalcorso
8d5a245987
Misleading error messages and a small change to the phonon developer_man.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10150 c92efa57-630b-4861-b058-cf58834340f0
2013-04-12 16:08:04 +00:00
dalcorso
21b269e848
A temporary fix because restart_from_file is not compiled yet.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10147 c92efa57-630b-4861-b058-cf58834340f0
2013-04-12 12:43:22 +00:00
dalcorso
651f47cb39
A better check for task groups.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10146 c92efa57-630b-4861-b058-cf58834340f0
2013-04-12 12:39:33 +00:00
giannozz
845db002c3
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10145 c92efa57-630b-4861-b058-cf58834340f0
2013-04-12 12:23:18 +00:00
marcobn
493c4438eb
small bug fix in matdyn.f90
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10137 c92efa57-630b-4861-b058-cf58834340f0
2013-04-10 00:01:48 +00:00
marcobn
af2b229a87
added description of variable na_ifc in the case of finite displacements calculations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10135 c92efa57-630b-4861-b058-cf58834340f0
2013-04-09 19:06:55 +00:00
agapito
bdfa91186a
Generate the interactomic force constants file by finite displacements. Additional files
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10134 c92efa57-630b-4861-b058-cf58834340f0
2013-04-09 18:29:36 +00:00
agapito
4752e8cfe3
To generate the interactomic force constants file by finite displacements. Additional files to my uncommented commit of 2013-Apr-08
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10133 c92efa57-630b-4861-b058-cf58834340f0
2013-04-09 18:23:33 +00:00
paulatto
2a1be24082
In teh case where then umber of crystal symmetry is > 1, but the small group of q has no symmetry, the code was regenerating the patterns instead of reading them from file.
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This is wrong and could cause Input/Output errors or even wrong result (in some very rare case, however)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10127 c92efa57-630b-4861-b058-cf58834340f0
2013-04-09 11:51:48 +00:00
agapito
deebdeea0e
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10125 c92efa57-630b-4861-b058-cf58834340f0
2013-04-09 00:19:15 +00:00
agapito
1dd9c8c390
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10124 c92efa57-630b-4861-b058-cf58834340f0
2013-04-09 00:13:39 +00:00
marcobn
b5c37940f2
Modified to calculate the non analitic contributions to the interatomic force constants in the case of a finite displacement calculation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10122 c92efa57-630b-4861-b058-cf58834340f0
2013-04-08 15:24:29 +00:00
marcobn
2750a0c754
Updated Makefile for phonon transport codes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10121 c92efa57-630b-4861-b058-cf58834340f0
2013-04-08 15:22:43 +00:00
marcobn
fc028c6349
Program to compute ballistic phonon transport from finite displacements. MBN
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10120 c92efa57-630b-4861-b058-cf58834340f0
2013-04-08 15:22:07 +00:00
marcobn
9e999c4bf5
Program to compute ballistic phonon transport from DFPT. MBN
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10119 c92efa57-630b-4861-b058-cf58834340f0
2013-04-08 15:21:35 +00:00
giannozz
5bdf7d88f9
Did I forget something in my previous commit ... ?
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10114 c92efa57-630b-4861-b058-cf58834340f0
2013-04-07 16:58:51 +00:00
giannozz
5536e6abea
New restart mechanism. When a user request to stop (via the EXIT file or via
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the max_seconds variable or via signals if somebody implements them) is
detected, a restart file is written and the execution stopped. The presence
of a user request is checked in just a few places: after each k-point is
completed (in c_bands) and after each scf step is completed (in electrons).
Each routine writes and later checks its own small file containing the few
data needed to restart. Advantage: doesn't require to write tons of data.
Incomplete, may or may not work, many cases unimplemented, etc. etc.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10112 c92efa57-630b-4861-b058-cf58834340f0
2013-04-07 16:29:01 +00:00
giannozz
0eaa56a3da
Call to "electrons" replaced by a call to "non_scf". May break restart during
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non-scf calculations in phnonm, but this will be fixed in the near future.
I want to remove "non_scf" from "electrons": the latter is way too complex.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10104 c92efa57-630b-4861-b058-cf58834340f0
2013-04-05 13:12:14 +00:00
dalcorso
69c0f12444
Other changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10086 c92efa57-630b-4861-b058-cf58834340f0
2013-03-28 09:54:42 +00:00
dalcorso
05b6b67bd6
Other changes to the phonon developer manual.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10085 c92efa57-630b-4861-b058-cf58834340f0
2013-03-28 09:13:31 +00:00
dalcorso
5e68a8d7ff
Small corrections and additions.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10084 c92efa57-630b-4861-b058-cf58834340f0
2013-03-27 09:13:37 +00:00
dalcorso
14f55bc632
Avoid to have two routines with the same name.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10083 c92efa57-630b-4861-b058-cf58834340f0
2013-03-27 09:11:28 +00:00
dalcorso
3cd958d901
Additions to the phonon developer manual.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10082 c92efa57-630b-4861-b058-cf58834340f0
2013-03-27 08:15:10 +00:00
dalcorso
1ecf860e69
smallg_q moved in set_small_group_of_q and other small changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10081 c92efa57-630b-4861-b058-cf58834340f0
2013-03-27 08:12:35 +00:00
dalcorso
774ac4123d
GRID_recover_examples inserted in the example list.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10078 c92efa57-630b-4861-b058-cf58834340f0
2013-03-22 16:12:36 +00:00
dalcorso
4276768ea0
Example 14 inserted in the example list.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10077 c92efa57-630b-4861-b058-cf58834340f0
2013-03-22 16:07:45 +00:00
giannozz
f974b86e35
Ooops ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10076 c92efa57-630b-4861-b058-cf58834340f0
2013-03-21 16:02:08 +00:00
giannozz
295df79db7
Just noticed that the name "run_pwscf" exists twice, once in PW/src and
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once in PHonon/PH. Since the name seems to be more appropriate for the former
routine than for the latter, I am renaming the latter to "run_nscf" (which is
what it actually does)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10074 c92efa57-630b-4861-b058-cf58834340f0
2013-03-21 15:36:43 +00:00
dalcorso
fc61f5ddeb
el_ph_sigma and el_ph_nsigma used also with electron_phonon='interpolated'.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10073 c92efa57-630b-4861-b058-cf58834340f0
2013-03-20 17:58:13 +00:00
dalcorso
e3278eccc9
Small change in el-ph example input. Not yet effective.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10072 c92efa57-630b-4861-b058-cf58834340f0
2013-03-20 17:34:50 +00:00
dalcorso
b51de8388a
The matdyn0 file is needed only in ldisp calculations.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10071 c92efa57-630b-4861-b058-cf58834340f0
2013-03-20 16:35:16 +00:00
dalcorso
e282819c90
Added a comment.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10070 c92efa57-630b-4861-b058-cf58834340f0
2013-03-20 10:46:00 +00:00
dalcorso
9ade81c005
A missing check for recently introduced variables.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10069 c92efa57-630b-4861-b058-cf58834340f0
2013-03-20 10:41:11 +00:00
dalcorso
1e2fbbd1dd
Removed an obsolete comment no more valid in the new version.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10068 c92efa57-630b-4861-b058-cf58834340f0
2013-03-20 10:32:31 +00:00
dalcorso
91aa5fe10f
Bug fix: in some machines the flag only_wfc was not working. (Courtesy of
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Karttunen Antti)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10066 c92efa57-630b-4861-b058-cf58834340f0
2013-03-19 16:14:20 +00:00
paulatto
0db771c5c1
All c/fortran interfaces replace with iso_c_binding.
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f_mkdir replaced with a more explicit f_mkdir_safe, f_mkdir is now a direct wrapper of the POSIX function.
f_mkdir_safe now checks if a directory exists and is writable before creating it, it will only return error if at the end the directory is not writable
Possible causes: file exists but is not a directory; exists and is a directory, but not owned by the user; broken filesystem; perverted umask
check_tempdir does not change directly, but it benefits from the changes in f_mkdir_safe
parallel_mkdir replaced with check_tempdir where it was necessary
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10052 c92efa57-630b-4861-b058-cf58834340f0
2013-03-11 10:40:05 +00:00
paulatto
5f4d4e7dfe
xlf syntax is actually the good one
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10050 c92efa57-630b-4861-b058-cf58834340f0
2013-03-11 10:29:33 +00:00
dalcorso
5b90565546
Same problem as with NEW. parallel_mkdir does not exist any more.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10049 c92efa57-630b-4861-b058-cf58834340f0
2013-03-11 10:29:20 +00:00
dalcorso
38a613be27
Added the possibility to calculate only the bands in a ph.x calculation.
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Now the band calculation uses the wf_collect flag as the pw.x
calculation, so it is possible to run pw.x and the band calculation
with a number of processors different from the ph.x calculation.
Modified the corresponding grid example. (thanks to Karttunen Antti for
requesting this option).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10044 c92efa57-630b-4861-b058-cf58834340f0
2013-03-08 18:00:34 +00:00
paulatto
eb86853289
Phonon was creating the $outdir/_ph#image directory only on the first CPU, causing a crash when the outdir is not on a parallel filesystem and we are running on more than one node.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10041 c92efa57-630b-4861-b058-cf58834340f0
2013-03-06 15:41:18 +00:00
dalcorso
9817ad6dd8
General cleanup. Mainly removed unused variables.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10036 c92efa57-630b-4861-b058-cf58834340f0
2013-03-04 10:55:06 +00:00
dalcorso
c96826c585
Small corrections.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10035 c92efa57-630b-4861-b058-cf58834340f0
2013-03-04 08:56:13 +00:00
dalcorso
4f6a607f1a
Reference files of the grid example updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10023 c92efa57-630b-4861-b058-cf58834340f0
2013-02-27 09:57:26 +00:00
dalcorso
1f1fced1fa
Correction to the GRID_example script.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10022 c92efa57-630b-4861-b058-cf58834340f0
2013-02-27 09:49:43 +00:00
dalcorso
effc53c949
Added the output of the GRID example.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10021 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 16:54:51 +00:00
dalcorso
25d02c4822
Documentation of the input variable.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10020 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 16:53:29 +00:00
dalcorso
fbeaab2c27
Introduced an input variable on ph.x to limit the search of recover files
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to the input request. Improved the GRID example.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10019 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 16:36:55 +00:00
dalcorso
0cfdc94539
Bug fix: unitialized variable (Thanks to K. Antti for reporting a strange behaviour of this routine).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10017 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 14:18:01 +00:00
giannozz
2f1d6fe097
Numeric constant given a name (ry_to_ghz) and moved to constants.f90;
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make.depend updated; misc. minor things
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10015 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 10:03:47 +00:00
dalcorso
3188066843
Another small change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10014 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 09:53:37 +00:00
dalcorso
0f421c4707
Another small addition to previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10013 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 09:24:36 +00:00
dalcorso
b44ae13cea
Small change to a previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10012 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 09:09:46 +00:00
dalcorso
6131a59cfb
Added an example of phonon grid calculation in which the bands are calculated
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in the preparatory run. (Procedure suggested by K. Antti)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10011 c92efa57-630b-4861-b058-cf58834340f0
2013-02-25 17:15:28 +00:00
dalcorso
e8059f151e
If start_irr and last_irr are outside the range of doable irreducible
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representations the phonon code stops without checking what is already on disk.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10010 c92efa57-630b-4861-b058-cf58834340f0
2013-02-25 17:04:26 +00:00
dalcorso
5689b92a5f
Introduced a new input variable, only_init, in ph.x. If .true. the ph.x
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calculates only the bands and the initialization quantities.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10009 c92efa57-630b-4861-b058-cf58834340f0
2013-02-25 16:54:56 +00:00
dalcorso
1fd494555c
Added the possibility to read the dynamical matrix in xml form when
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elph is .true. and trans=.false..
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10002 c92efa57-630b-4861-b058-cf58834340f0
2013-02-22 15:49:33 +00:00
dalcorso
2e84cb900e
A problem with the dynamical matrix in xml form used together with vc-relax
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(Courtesy of G. Pizzi) and a small cleanup of misleading error messages.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10001 c92efa57-630b-4861-b058-cf58834340f0
2013-02-22 15:03:17 +00:00
dalcorso
700186b84d
Routine for k paths generation used also in matdyn.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9999 c92efa57-630b-4861-b058-cf58834340f0
2013-02-20 17:59:27 +00:00