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147 Commits

Author SHA1 Message Date
giannozz d1057f2a67 Fixed a minor bug in fhi2upf.f90 and a very serious bug in PW91 
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 
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 
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. 
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. 
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. 
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 
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 
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 
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 
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) 
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 
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 
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 
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 
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 
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. 
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 
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 
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 
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 
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 
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. 
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. 
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: 
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 
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 
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. 
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 
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. 
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 
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 
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 
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 
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 
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. 
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. 
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 
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. 
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 
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 
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. 
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 
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 
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) 
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 
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 
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 
(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 
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... 
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