giannozz
d1057f2a67
Fixed a minor bug in fhi2upf.f90 and a very serious bug in PW91
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8650 c92efa57-630b-4861-b058-cf58834340f0
2012-02-15 09:03:10 +00:00
giannozz
7dc77e7188
Documentation (sort of) on what the virtual.x does or is supposed to do
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8428 c92efa57-630b-4861-b058-cf58834340f0
2012-01-10 17:33:25 +00:00
marsamos
3f7a70ab9a
EPW trunk set as svn:external
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8329 c92efa57-630b-4861-b058-cf58834340f0
2011-12-14 11:32:03 +00:00
sbinnie
57bf5a04d5
CASINO/UPF converter bug. Missing nullify_* calls causing problems with gfortran compilers.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8237 c92efa57-630b-4861-b058-cf58834340f0
2011-11-13 15:23:54 +00:00
sbinnie
fda52ef8ce
Bugfix casino2upf.x. FOr somereason the combination of Portland Group compiliers and iotk didn't like writing UPF files to stdout. Behaviour of casino2upf modified so that now the output is written to a filename specified in the input. If no filename is specified this defaults to out.UPF.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8061 c92efa57-630b-4861-b058-cf58834340f0
2011-08-08 12:45:46 +00:00
sbinnie
f33516c43d
Removed some non-standard Fortran that was causing upf2casino.x to choke at runtime, when using gfortran.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8005 c92efa57-630b-4861-b058-cf58834340f0
2011-07-25 11:53:08 +00:00
ccavazzoni
cb96f30caf
substituting the integer array containing the
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informations about the parallelization of the linear algebra operations with a data type.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8002 c92efa57-630b-4861-b058-cf58834340f0
2011-07-24 21:56:14 +00:00
giannozz
90e0e3b2ef
Documentation (sort of) updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7999 c92efa57-630b-4861-b058-cf58834340f0
2011-07-22 13:17:59 +00:00
giannozz
5bc4a6ee24
Conversion from HGH PPs seems to be working now; misc. tweakings
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7998 c92efa57-630b-4861-b058-cf58834340f0
2011-07-22 13:09:07 +00:00
giannozz
d98f178b1a
Converison of PBE PPs wasn't giving the correct XC functionals in UPF files
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7996 c92efa57-630b-4861-b058-cf58834340f0
2011-07-21 16:43:01 +00:00
giannozz
97ba59cfd7
Conversion of Goedecker PP fixed (hopefully)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7995 c92efa57-630b-4861-b058-cf58834340f0
2011-07-21 15:56:51 +00:00
giannozz
e83024375c
More explicit message
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7960 c92efa57-630b-4861-b058-cf58834340f0
2011-07-10 19:06:57 +00:00
giannozz
c606ce52c2
Removed unused routine
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7931 c92efa57-630b-4861-b058-cf58834340f0
2011-07-04 17:14:13 +00:00
giannozz
4b4b144691
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7930 c92efa57-630b-4861-b058-cf58834340f0
2011-07-04 17:13:58 +00:00
marsamos
f83cfca2a0
open_input_file modified to automatically detect xml. There is no nedd
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for arg -xmlinput now.
all routines calling find_free_unit or trimcheck have been
modified.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7926 c92efa57-630b-4861-b058-cf58834340f0
2011-07-04 15:27:16 +00:00
giannozz
dd63f7bd5b
More tweaking to the CPMD to UPF converter
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7921 c92efa57-630b-4861-b058-cf58834340f0
2011-06-30 15:39:07 +00:00
giannozz
846c50b13b
Backward-compatibility with old PP format solved hopefully for good.
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Lines like the following, present in old PPs:
'PZ'
read with "read(5,'(a)') dft" yield dft equal to 'PZ' instead of PZ
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7906 c92efa57-630b-4861-b058-cf58834340f0
2011-06-25 14:55:05 +00:00
giannozz
9a28be0f67
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7886 c92efa57-630b-4861-b058-cf58834340f0
2011-06-16 19:59:38 +00:00
giannozz
70a77d473d
More tweaking to the FHI=>UPF converter. It still works fine for some PPs, not at all for others, for obscure reasons
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7872 c92efa57-630b-4861-b058-cf58834340f0
2011-06-15 15:25:42 +00:00
giannozz
40b148fc95
Not sure the Goedecker => UPF conversion is working, but for sure, it wasn't
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working before
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7863 c92efa57-630b-4861-b058-cf58834340f0
2011-06-14 08:28:21 +00:00
giannozz
fb061dcb1a
More problems with linkers unable to resolve cross references between flib
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and Modules (fixed calling "errore" in main); first attempt (surely wrong)
to convert Goedecker PPs to UPF
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7859 c92efa57-630b-4861-b058-cf58834340f0
2011-06-13 21:15:24 +00:00
giannozz
ec9fa9811b
Added utility (?) to convert from upf v.1 to upf v.2; converters from
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CPMD and FHI formats now convert to upf v.2
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7825 c92efa57-630b-4861-b058-cf58834340f0
2011-05-27 19:37:47 +00:00
sbinnie
d708b6e7e9
upf2casino.x now halts if a non norm-conserving pp is passed to it, as these are unsupported by CASINO.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7818 c92efa57-630b-4861-b058-cf58834340f0
2011-05-24 13:07:54 +00:00
marsamos
e73ce268b5
waveunit in casino_pp was defined as allocatable but never allocated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7809 c92efa57-630b-4861-b058-cf58834340f0
2011-05-18 10:58:09 +00:00
giannozz
9a0079b53c
Some compiler doesn't like the syntax used in casino_pp.f90:
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DO i=1,SIZEOF(vnl)/SIZEOF(vnl(:,1))
which in any event is far from a marvel of clarity. Replaced with SIZE(vnl,2).
No warranty it actually works, though.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7721 c92efa57-630b-4861-b058-cf58834340f0
2011-04-28 14:29:35 +00:00
giannozz
ced0d11655
make.depend updated - must be done every time somwthing is moved around
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7713 c92efa57-630b-4861-b058-cf58834340f0
2011-04-28 10:59:26 +00:00
giannozz
dceb4418b9
Non-standard syntax in READ - courtesy of G. Baducci
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7639 c92efa57-630b-4861-b058-cf58834340f0
2011-03-30 08:47:55 +00:00
mdt26a
b7cbf738ac
Final minor changes to user guide and upftools/README for CASINO support.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7637 c92efa57-630b-4861-b058-cf58834340f0
2011-03-29 16:35:28 +00:00
giannozz
131e7ffe00
namelist must be decleared before any executable statement
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7632 c92efa57-630b-4861-b058-cf58834340f0
2011-03-29 08:03:28 +00:00
mdt26a
feadb46779
Some minor changes to upftools/README.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7623 c92efa57-630b-4861-b058-cf58834340f0
2011-03-27 14:05:29 +00:00
sbinnie
9e54b83ba8
Updated casino2upf.x
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It now generates UPFv2 files, respects choice of lloc in the original CASINO pp files and more. Documented in the (updated) upftools/README.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7622 c92efa57-630b-4861-b058-cf58834340f0
2011-03-26 18:36:16 +00:00
giannozz
66e296308c
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7618 c92efa57-630b-4861-b058-cf58834340f0
2011-03-25 18:26:25 +00:00
marsamos
ba6a887412
added CASINO pseudo part in upftools/README, courtesy of M. Towler
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7603 c92efa57-630b-4861-b058-cf58834340f0
2011-03-24 15:34:05 +00:00
marsamos
3beda3cf1e
erased UPF file from upftools
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7602 c92efa57-630b-4861-b058-cf58834340f0
2011-03-24 15:32:06 +00:00
marsamos
04f8296537
Change UPF name with README in upftools dir
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7601 c92efa57-630b-4861-b058-cf58834340f0
2011-03-24 15:30:21 +00:00
sbinnie
63147278c0
Added upf2casino.x to upftools. This allows conversion from UPF pseudopotential format to the tabulated format used by the CASINO code. As part of this update the relevent subroutines have been split off from casino2upf.x and put in the newly created casino_pp module, in upftools.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7585 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 17:45:49 +00:00
sbinnie
3a600a2eee
Minor change to casino2upf. Now uses kinds, DP for all reals.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7576 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 14:44:03 +00:00
degironc
8497d5aa81
program interpolate.x reads a pseudopotential in the UPF format and
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interpolate all the data on a different radial grid (of the type used
by ld1).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7215 c92efa57-630b-4861-b058-cf58834340f0
2010-11-13 23:36:46 +00:00
degironc
3f4d1721ca
the order in which the suggested ecutwfc and ecutrho were written was wrong.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7213 c92efa57-630b-4861-b058-cf58834340f0
2010-11-13 19:36:44 +00:00
giannozz
e4b8783505
Modified in such a way that it doesn't stop if there are additional lines
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at the end aded by OPIUM
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6978 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 20:49:15 +00:00
giannozz
7a187311db
diropn moved from PW/ into module io_files (where it belongs). davcio also
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moved into file Modules/io_files.f90 but not inside module io_files. A better
place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of
changes but ne substantial or dangerous change.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
2010-06-13 11:29:12 +00:00
giannozz
13e61c2110
Source "normalization" using Norbert's script dev-tools/src-normal.
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Changes should not affect functionalities (please verify!)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6825 c92efa57-630b-4861-b058-cf58834340f0
2010-06-11 09:00:04 +00:00
giannozz
2b12e06d0b
There was an inconsistency between what cpmd2upf was expecting and what
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was reading from file as "amesh". I am not sure what in cpmd format amesh
is supposed to be. I made a few assumptions and checked all them, so now
the code should either find a satisfactory answer or stop with an error.
The case with amesh not writteon fie was just plain wrong.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6823 c92efa57-630b-4861-b058-cf58834340f0
2010-06-10 13:13:56 +00:00
giannozz
d79be004ef
Added list of converters
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6622 c92efa57-630b-4861-b058-cf58834340f0
2010-04-13 12:38:17 +00:00
nn245
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
giannozz
f251fc3090
Removed #def'ined __ALLOCATABLE that confused some development software tool
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6457 c92efa57-630b-4861-b058-cf58834340f0
2010-03-01 17:07:18 +00:00
giannozz
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
giannozz
5d4372e58a
Cleanup: gfortran hacks split into __GFORTRAN (for bugs) and __STD_F95
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(for what is not a bug but a feature of standard f95: no allocatable arrays
in derived types); GWW made gfortran-compatible (#endif something is also
not standard ; removed unused allocate_bec and deallocate_bec; make.depend,
configure, doc updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5970 c92efa57-630b-4861-b058-cf58834340f0
2009-09-25 14:05:11 +00:00
giannozz
527089ccb8
Removed unclear and likely incorrect warning
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5882 c92efa57-630b-4861-b058-cf58834340f0
2009-09-02 13:06:09 +00:00
giannozz
5657f77cc8
More of the same...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5798 c92efa57-630b-4861-b058-cf58834340f0
2009-08-01 21:02:07 +00:00