giannozz
02ce4df8d6
make.sys => make.inc. All other codes using make.sys should modify their build
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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
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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
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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
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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
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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
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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/
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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
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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...
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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
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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
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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
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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
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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
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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
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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)
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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
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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
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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
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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
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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.
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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
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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
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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
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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
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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
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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
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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"
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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
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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