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175 Commits

Author SHA1 Message Date
giannozz 02ce4df8d6 make.sys => make.inc. All other codes using make.sys should modify their build 
mechanism accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:26:50 +00:00
giannozz df30a665aa Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 14:53:38 +00:00
giannozz 28ef9452b9 Makefile glitches, courtesy of David Strubbe, MIT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12342 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-22 20:38:05 +00:00
giannozz daf6c829e0 Obsolescent routine "bachel" moved from flib/ to the only place where it is 
used. I plan to merge flib/ into Modules/ since there is no valid reason any 
longer to have two distinct directories


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12065 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-24 09:51:46 +00:00
ccavazzoni b9da770dff - Changes for LAXlib 
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
ccavazzoni fdf7766648 - FFT Modules replaced by FFTXlib 
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 6036a81702 1) Makefile wasn't working from inside upftools/ 
2) cleanup: '' replaced by " in formats
3) PRINT => WRITE(* when advance="no" is present


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11775 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-06 08:29:24 +00:00
giannozz 727a1628c8 The recently introduced standard construct 'advance="no"' was sometimes inside 
the format, sometimes outside as an option to WRITE. Older compilers do not
seem to like the latter. I have aligned all occurrences to the latter case,
taht is, outside the format.

NOTE: with PRINT, advance="no" can only be inside formats. I think it is time
to get read of the PRINT statement andreplace them with WRITE.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11762 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 13:25:59 +00:00
spigafi 476f92be33 More fixes for NAG Fortran compiler... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11750 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 21:32:14 +00:00
giannozz 3c21f1708c Micro-bug: PPs are presumably non-relativistic for Z<18, not the opposite 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11617 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-15 09:59:35 +00:00
giannozz 36a681e161 Added converter of newer HGH pseudopotentials to UPF format. For the time 
being, provided more "as is" than usual (no compilation and very little 
documentation). Contributed by Santanu Saha and Stefan Goedecker


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11585 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-18 16:30:04 +00:00
giannozz ef57da5ef6 Removal of __STD_F95 preprocessing option: compilers that do not accept 
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
giannozz bf151ddb6b Minor documentation updates, plus fix for Z>=10 case in the upf to casino 
pseudopotential converter, courtesy of Mike Towler


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11299 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-18 15:58:55 +00:00
giannozz 46fadf8c8e Some fixes for fhi2upf, courtesy of Joerg Meyer et al., LeidenZ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11262 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-11 20:44:20 +00:00
riccardo 166be477e5 Update for the vandeilt conversion tools with the 
addition of PBESol functional, now available in an 
experimental version of uspp


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10593 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-08 11:01:03 +00:00
giannozz 7c01062ba0 Final (?) set of changes to the build system, especially for Windows (Axel) 
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
giannozz 505b56b9b4 Misleading error message 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9544 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-16 19:01:18 +00:00
giannozz 511efb67f5 More paranoid checks. Likely the cpmd2upf converter cpld also have the 
same problem as fhi2upf.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9414 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-08 16:15:48 +00:00
giannozz 837800c3ec The converter from FHI PP to UPF v.2 had a small inconsistency in 
the calculation of the last nonzero point. This produced a small 
difference wrt PP converted into the previous UPF v.1 format and 
with abinit results


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9412 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-08 08:15:33 +00:00
giannozz 0fff86fb10 Added one more case tp CPMD PP conversion 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9406 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 17:23:42 +00:00
dalcorso 7073169f3a Another small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9246 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 08:11:43 +00:00
giannozz 2777f9716a Added pbsol case to cpmd->upf converter 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9174 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-10 16:57:19 +00:00
giannozz 854982b735 Again, minor change in header 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9172 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-10 10:03:29 +00:00
giannozz 5ae49216a3 Minor fix to comments 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9170 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-10 09:07:13 +00:00
giannozz 12eb9583bc Small change prevents funny errors when there are no projectors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9153 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-05 17:02:38 +00:00
giannozz 75d06aabe3 write_upf => write_upf_v1 just for clarity. Apart from the code fro virtual 
crystal and the code reading the Vanderbilt code, all these converters are
obsolete by now


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9152 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-05 13:30:17 +00:00
giannozz ea318b85c4 Cleanup; removed useless and confusing wrapper write_upf (somebody 
please check if casino3upf works properly after the change)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9141 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-29 14:24:02 +00:00
giannozz 656ada51fb Source "normalization" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9120 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-20 13:29:10 +00:00
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