6fbe035be4
Very minor corrections (misspells etc)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8599 c92efa57-630b-4861-b058-cf58834340f0
2012-02-10 13:19:37 +00:00
891d1c420b
examples deleted, environment_variables moved to main dir, all run_examples changed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8593 c92efa57-630b-4861-b058-cf58834340f0
2012-02-08 19:11:33 +00:00
4de42518ea
No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
2012-02-02 22:12:26 +00:00
3a464507d7
Added documentation to the relpert flag.
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Added copyright notice in source file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8557 c92efa57-630b-4861-b058-cf58834340f0
2012-01-30 14:27:08 +00:00
54126e2a11
added "make doc" and "make doc_clean" on dirs Doc/Makefile
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8508 c92efa57-630b-4861-b058-cf58834340f0
2012-01-20 13:13:27 +00:00
537cf45dc2
changing doc-def/input_xx.xsl to dev-tools/input_xx.xsl
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8490 c92efa57-630b-4861-b058-cf58834340f0
2012-01-20 12:10:53 +00:00
65f39c47e5
small cleaning of atomic/Doc/Makefile
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8486 c92efa57-630b-4861-b058-cf58834340f0
2012-01-20 11:16:05 +00:00
07a1fecf26
Added the possibility to write the electronic configuration as [Hg] ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8473 c92efa57-630b-4861-b058-cf58834340f0
2012-01-18 17:51:42 +00:00
42d1047ba6
Documentation on pseudopotential generation updated: potentially misleading
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statements about case pseudotype=2 removed or clarified
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8456 c92efa57-630b-4861-b058-cf58834340f0
2012-01-17 11:04:57 +00:00
745a96197a
Small change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8449 c92efa57-630b-4861-b058-cf58834340f0
2012-01-16 13:35:51 +00:00
91ebe0d9fc
Added a default electronic configuration for each atom.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8448 c92efa57-630b-4861-b058-cf58834340f0
2012-01-16 13:27:43 +00:00
aec3ca4aaa
"informations" => "information"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8402 c92efa57-630b-4861-b058-cf58834340f0
2012-01-07 20:52:41 +00:00
7783092e67
Minor changes to wfc file format: labels in first row aligned with data
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columns
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8356 c92efa57-630b-4861-b058-cf58834340f0
2011-12-21 14:38:26 +00:00
125cb073d2
Extra ' in format.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8350 c92efa57-630b-4861-b058-cf58834340f0
2011-12-20 13:52:51 +00:00
8e7474a639
Some cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8346 c92efa57-630b-4861-b058-cf58834340f0
2011-12-19 09:25:17 +00:00
4b3cd5f9d2
Added an additional check, to avoid a very rare, but possible, infinite loop.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8305 c92efa57-630b-4861-b058-cf58834340f0
2011-12-06 15:10:24 +00:00
434cba168c
Updated with the new check inserted in set_dft_from_name.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8263 c92efa57-630b-4861-b058-cf58834340f0
2011-11-21 15:12:32 +00:00
78c80f8be5
Soruce beautification (so to speak)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8255 c92efa57-630b-4861-b058-cf58834340f0
2011-11-18 17:30:57 +00:00
b6ff6e85e9
Missing bcast of one variable.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8115 c92efa57-630b-4861-b058-cf58834340f0
2011-08-26 13:16:10 +00:00
ee4f838c24
fixed error in INPUT_CP.def . Found
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sort of solution for modules INPUT*.def. Now
used in NEB/Doc and atomic/Doc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8103 c92efa57-630b-4861-b058-cf58834340f0
2011-08-23 15:39:13 +00:00
e83e04b859
recent changes in read_upf (if ierr=0, ierr=-1), were
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making import_upf crash for pseudo v1. Fixed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8101 c92efa57-630b-4861-b058-cf58834340f0
2011-08-23 10:37:07 +00:00
c219f39ea2
atomic re-structured. Some fix on atomic/Doc Makefiles
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8100 c92efa57-630b-4861-b058-cf58834340f0
2011-08-23 09:39:15 +00:00
3bcf4af562
Problem fix: on some machines augfun was not exactly zero outside the PAW
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spheres due to numerical errors.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8059 c92efa57-630b-4861-b058-cf58834340f0
2011-08-08 07:22:45 +00:00
c6bdaf1084
Accept upf type "SL"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7997 c92efa57-630b-4861-b058-cf58834340f0
2011-07-22 08:55:39 +00:00
97ea71058e
For PAW, AE scattering wavefunctions normalized with rcutus instead of rcut.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7851 c92efa57-630b-4861-b058-cf58834340f0
2011-06-09 19:18:32 +00:00
454dc1ab9e
Bug fix: The recent change to write on the same file both the all-electron and
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pseudo wavefunctions caused an out of bound error when max_wfc_out < nwfts.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7767 c92efa57-630b-4861-b058-cf58834340f0
2011-05-11 08:38:31 +00:00
5470ff7c9c
Standard for empty character variable is ' ', not ''
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7766 c92efa57-630b-4861-b058-cf58834340f0
2011-05-11 08:03:44 +00:00
924628bd45
The parameter max_out_wfc transformed into a variable that can be controlled
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from input.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7762 c92efa57-630b-4861-b058-cf58834340f0
2011-05-08 16:12:53 +00:00
eb799f09bc
When which_augfun='PSQ' the documentation and the behaviour of the atomic
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code were not consistent. Reintroduced the possibility to have different
pseudization radii for different l.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7719 c92efa57-630b-4861-b058-cf58834340f0
2011-04-28 13:55:42 +00:00
bc21554b27
Added the non-local (nlc) flag to the dft definition. Now PP and dft
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needs five interegers to be fully defined (all the back-compatibility
has been respected).
Added drivers and functions to implement new non-local functionals.
Added the vdw-DF2 (to test).
Fixed how shortnames are handled in input (funct.f90)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7706 c92efa57-630b-4861-b058-cf58834340f0
2011-04-27 15:18:18 +00:00
c8db6d7e7f
Minor changes: relativistic PPs can also be written as semilocal (not sure
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it can be really done, though); UPF version number kept to 2.0.1 to keep
compatibility (there are no incompatible changes anyway, just an addition)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7517 c92efa57-630b-4861-b058-cf58834340f0
2011-02-22 21:49:12 +00:00
e81eaafb98
Added the possibility to save into the UPF file pseudopotential in
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semilocal form (if existing). Nonrelativistic case only, no idea whether
ld1 does the correct thing: anyway there is no code reading the new field.
Version number of UPF moved to 2.1.0, just in case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7516 c92efa57-630b-4861-b058-cf58834340f0
2011-02-22 18:38:13 +00:00
2e82a4f670
Some messages made more explicit, some unnecessary warnings removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7419 c92efa57-630b-4861-b058-cf58834340f0
2011-01-19 08:29:24 +00:00
0837b89e25
Added to ld1.x the possibility to write the all-electron charge in a file after
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an all-electron run.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7224 c92efa57-630b-4861-b058-cf58834340f0
2010-11-17 16:32:38 +00:00
b82cb8c156
Dependencies update.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6956 c92efa57-630b-4861-b058-cf58834340f0
2010-08-03 16:24:31 +00:00
5f887a4e8e
Bug fix: a problem with ld1.x in the parallel case.
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Cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6922 c92efa57-630b-4861-b058-cf58834340f0
2010-07-18 18:21:59 +00:00
abd4c8b2dc
Modified the message written in the UPF file in the LDA-1/2 case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6921 c92efa57-630b-4861-b058-cf58834340f0
2010-07-18 18:16:30 +00:00
48af782b94
Added missing piece of the energy - not yet sure it is correct, though
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6917 c92efa57-630b-4861-b058-cf58834340f0
2010-07-17 14:35:03 +00:00
9599cd1d45
Some more meta-GGA tweaking. Still something missing in the total energy
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6916 c92efa57-630b-4861-b058-cf58834340f0
2010-07-17 14:03:26 +00:00
baad5e8394
Meta-GGA implemented (sort of) into the atomic code. Right now it works (?)
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only for all-electron calculations, scalar-relativistic, no spin
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6915 c92efa57-630b-4861-b058-cf58834340f0
2010-07-17 10:20:26 +00:00
4af788a71a
More work in orogress for metaGGA
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6913 c92efa57-630b-4861-b058-cf58834340f0
2010-07-16 14:54:26 +00:00
ffe2e67b01
Preparing atomic code for introduction of meta-GGA. No substantial changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6912 c92efa57-630b-4861-b058-cf58834340f0
2010-07-16 10:09:45 +00:00
5910ad5a1d
commited new gipaw part with paw_as_gipaw too. It is working
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however the organization of the core part has to be re-though (maybe)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6884 c92efa57-630b-4861-b058-cf58834340f0
2010-07-06 12:03:15 +00:00
2d682524e5
run makedep on directories (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6882 c92efa57-630b-4861-b058-cf58834340f0
2010-07-05 16:39:50 +00:00
95d98d60fe
write of coulomb pseudo has been changed to upf version 2. There still
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remain some commented lines, the fortran look has to be checked.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6880 c92efa57-630b-4861-b058-cf58834340f0
2010-07-05 15:44:00 +00:00
494a3079f1
there is no reason to write PS wavefunctions in reversed order wrt input!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6874 c92efa57-630b-4861-b058-cf58834340f0
2010-06-29 14:14:14 +00:00
65801e8a65
AE wavefunctions are written together with PS wavefunctions, on the right-hand
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side of the wavefunction file. The file format is compatible with the previous
one, but plotting of AE and PS wavefunctions is easier.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6873 c92efa57-630b-4861-b058-cf58834340f0
2010-06-29 08:36:55 +00:00
1cb00cf628
updated reference in run_lda_half.f90 for LDA-1/2 calculations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6869 c92efa57-630b-4861-b058-cf58834340f0
2010-06-28 11:42:35 +00:00
88b4290e75
forgot to add the file that computes LDA-1/2
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6862 c92efa57-630b-4861-b058-cf58834340f0
2010-06-25 11:08:42 +00:00
a29cb1b513
added LDA-1/2 correction to LD1. Courtesy of Leonardo Matheus Marion Jorge
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from University of San Paolo.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6858 c92efa57-630b-4861-b058-cf58834340f0
2010-06-24 13:40:08 +00:00
giannozz