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
e440d9196e
Fixed a bug introduced in a recent cleanup. (Thanks to E. Kucukbenli
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for reporting it).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6857 c92efa57-630b-4861-b058-cf58834340f0
2010-06-23 13:28:37 +00:00
687bd89938
The values of grid parameter dx is calculated in a less sensitive way to
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numerical errors, especially for PPs converted to UPF from other formats
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6824 c92efa57-630b-4861-b058-cf58834340f0
2010-06-10 13:16:06 +00:00
2f2af84beb
Dependencies updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6675 c92efa57-630b-4861-b058-cf58834340f0
2010-04-28 18:15:54 +00:00
3994aa39ce
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6656 c92efa57-630b-4861-b058-cf58834340f0
2010-04-21 08:35:20 +00:00
d85ca20874
Some cleanup to simplify machine-parsing (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6580 c92efa57-630b-4861-b058-cf58834340f0
2010-03-31 10:04:40 +00:00
6184ed6fd4
Bug fix: a routine call was not updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6571 c92efa57-630b-4861-b058-cf58834340f0
2010-03-30 10:04:22 +00:00
c87845b609
deallocation of allocated variables completed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6550 c92efa57-630b-4861-b058-cf58834340f0
2010-03-25 09:20:13 +00:00
4463142589
Rename Modules/functionals.f90 to Modules/funct.f90 to avoid basename clash with flib/functionals.f90 (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6505 c92efa57-630b-4861-b058-cf58834340f0
2010-03-17 12:01:22 +00:00
676cd43906
Small changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6489 c92efa57-630b-4861-b058-cf58834340f0
2010-03-13 15:08:17 +00:00
37954f6b58
Cleanup: variable rcutnc2paw removed. rcut is used in its place.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6488 c92efa57-630b-4861-b058-cf58834340f0
2010-03-13 14:27:04 +00:00
bac79d8452
Improved generation of FR PAW dataset.
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Modification to the UPF format: the small components of the all-electron
partial waves exported and imported in the FR case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6487 c92efa57-630b-4861-b058-cf58834340f0
2010-03-13 10:45:42 +00:00
a173d20be1
Avoid to write .q and .norm_q files.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6453 c92efa57-630b-4861-b058-cf58834340f0
2010-02-26 12:46:52 +00:00
f0fc81c48e
programs started with mp_global_start should end with mp_global_end. Not a
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big deal: it avoids leaving allocated object at stop
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6451 c92efa57-630b-4861-b058-cf58834340f0
2010-02-25 20:03:07 +00:00
fe31b82070
Double allocation of the same variables, plus minor fix to deallocate all
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variables at the end
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6450 c92efa57-630b-4861-b058-cf58834340f0
2010-02-25 19:55:10 +00:00
361240fba8
Introduced a new input parameter in the atomic code: rpwe the radius
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at which the partial wave expansion is calculated. Default: rpwe=rlderiv.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6448 c92efa57-630b-4861-b058-cf58834340f0
2010-02-23 17:54:28 +00:00
39a8cc5f88
Bug fix: This routine was not working well for small rlderiv.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6447 c92efa57-630b-4861-b058-cf58834340f0
2010-02-23 02:14:54 +00:00
c22a10cc2f
All makefiles simplified, make.depend updated, fixed an inconsistency in
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XSpectra coming from recent changes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6379 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:21:51 +00:00
34d1ff4586
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6314 c92efa57-630b-4861-b058-cf58834340f0
2010-01-25 10:06:35 +00:00
383e41a3d1
Cleanup of the atomic code. Repeated code moved to a single routine.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6313 c92efa57-630b-4861-b058-cf58834340f0
2010-01-25 09:50:47 +00:00
bd76ff4b47
Small change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6312 c92efa57-630b-4861-b058-cf58834340f0
2010-01-25 09:23:36 +00:00
1d2d1c4ce7
Small bug fix.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6311 c92efa57-630b-4861-b058-cf58834340f0
2010-01-25 09:22:22 +00:00
cbe390bdc2
More instances of nonstandard forms for "Quantum ESPRESSO"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6304 c92efa57-630b-4861-b058-cf58834340f0
2010-01-18 13:46:16 +00:00
777dda8e12
Cleanup and small bug fix.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6299 c92efa57-630b-4861-b058-cf58834340f0
2010-01-15 14:27:31 +00:00
9131bee7b6
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6279 c92efa57-630b-4861-b058-cf58834340f0
2010-01-08 15:40:59 +00:00
36f9f8e0ae
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6278 c92efa57-630b-4861-b058-cf58834340f0
2010-01-08 15:35:18 +00:00
dalcorso