95cf2364ef
Too many hyphens in "helpdoc --version", the correct syntax is "-version"
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Now "make doc" works again
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12886 c92efa57-630b-4861-b058-cf58834340f0
2016-08-30 16:54:59 +00:00
7ce7d161bf
Makefile simplification: TOPDIR is used to define the same LIBOBJS everywhere.
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In case of trouble, see instruction in the make.inc file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12840 c92efa57-630b-4861-b058-cf58834340f0
2016-08-25 19:27:31 +00:00
46995ee4b7
- adding QE version number to INPUT_LD1.*
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- some minor stylistic changes ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12797 c92efa57-630b-4861-b058-cf58834340f0
2016-08-18 19:03:01 +00:00
ecc67b8508
flib/ is no more: documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12586 c92efa57-630b-4861-b058-cf58834340f0
2016-07-19 16:18:04 +00:00
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
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
d41ea95171
First cleanup of the short/long/dftname mess in module funct: clumsy routine
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"dft_name", used in just one place (apparently for no good reason), replaced
by two simpler versions, analogous to "get_dft_name"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12363 c92efa57-630b-4861-b058-cf58834340f0
2016-04-26 18:27:19 +00:00
1fea499fae
Since we are in the process of moving stuff around, I think it is a good
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moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more.
Packages using QE routines should just remove links to flib/flib.a.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
2016-01-26 12:51:02 +00:00
b543af9416
- changes for LAXlib
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12057 c92efa57-630b-4861-b058-cf58834340f0
2016-01-23 20:04:50 +00:00
e193710eaa
Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
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module invmat. Should be harmless, but please check.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12028 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 10:34:27 +00:00
a63293fa90
shorname len must comply (20 instead of 6, see Modules/funct.f90)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11925 c92efa57-630b-4861-b058-cf58834340f0
2015-12-29 07:23:17 +00:00
6a3c54be1d
Fixes -- Thanks to Bruce Becker (CSIR, South Africa).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11898 c92efa57-630b-4861-b058-cf58834340f0
2015-12-06 15:09:29 +00:00
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
de20984a52
Minor updates to documentation, misspell
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11822 c92efa57-630b-4861-b058-cf58834340f0
2015-11-02 10:27:46 +00:00
bf643c0fd5
A few more small fixes for NAG compilers; '' replaced by " in formats
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for readability
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11731 c92efa57-630b-4861-b058-cf58834340f0
2015-09-17 06:11:44 +00:00
583d3a9d62
Last fix for gipaw+test+relativistic calculation was not fixing all.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11410 c92efa57-630b-4861-b058-cf58834340f0
2015-02-24 14:06:26 +00:00
198cd5d568
ld1inc.f90 : a small bug was preventing the generation of non-PAW pseudopotentials with GIPAw reconstruction data
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ld1.f90 : running the pseudopotential test when also including GIPAW reconstruction data is not advisable, as the test configuration may not make sense and produce random and unrelated error message. The possible workaround is to test the pseudopotential first and only include the gipaw data later. A real solution would be to not recycle the test configuration to do other stuff.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11296 c92efa57-630b-4861-b058-cf58834340f0
2014-12-15 16:05:07 +00:00
820374c16e
Corrected various badly spelled "Angstrom"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11128 c92efa57-630b-4861-b058-cf58834340f0
2014-08-04 10:15:48 +00:00
903200ce58
Cleanup: function exc_t rather useless
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11086 c92efa57-630b-4861-b058-cf58834340f0
2014-07-15 14:50:37 +00:00
27f52fd1c8
There are too many interface functions computing exchange and correlation.
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Functions exc_t, vxc_t moved out of module funct to the only package where
they are used (atomic). They should be replaced by xc, xc_spin sooner or
later.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11084 c92efa57-630b-4861-b058-cf58834340f0
2014-07-14 20:14:34 +00:00
6163ac94d0
Meta-GGA functionals have their own index, distinct from the one used to
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classify GGA ones. Some cleanup in functionals-related stuff. Much more is
badly needed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11083 c92efa57-630b-4861-b058-cf58834340f0
2014-07-14 15:56:02 +00:00
32a66f3def
Harmless bug: a return value should be set also in case of error exit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11073 c92efa57-630b-4861-b058-cf58834340f0
2014-07-04 16:15:55 +00:00
d189c985ab
Small corrections.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10620 c92efa57-630b-4861-b058-cf58834340f0
2013-11-25 16:44:44 +00:00
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
54aa35ab00
More changes to the build system for MinGW by Axel, more Makefile cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10586 c92efa57-630b-4861-b058-cf58834340f0
2013-11-06 20:45:58 +00:00
1976e0715c
Removal of tabulators. There are many more in iotk and QHA, though
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10525 c92efa57-630b-4861-b058-cf58834340f0
2013-10-10 12:59:30 +00:00
b1fabb0fd9
- more clean-up about mp call without communicator
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10498 c92efa57-630b-4861-b058-cf58834340f0
2013-09-28 23:32:46 +00:00
da9cdbde59
qmin slightly increased to fit f states.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10479 c92efa57-630b-4861-b058-cf58834340f0
2013-09-26 13:41:50 +00:00
66a5da2666
The point at which the scattering state is equal to 1 is chosen in the
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same way in the US and PAW cases.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10478 c92efa57-630b-4861-b058-cf58834340f0
2013-09-26 13:31:30 +00:00
e0086b6882
The IFLAGS variable is set in make.sys to a value that works if sources are
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one directory down, not two directories down. Now it is explicitly set to
something (hopefully) appropriate everywhere. Note that include/f_defs.h
is obsolete and shouldn't be included (it is still in GWW and TDDFPT).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10446 c92efa57-630b-4861-b058-cf58834340f0
2013-08-26 16:36:27 +00:00
866be5743b
Misspells
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10344 c92efa57-630b-4861-b058-cf58834340f0
2013-07-03 14:41:35 +00:00
37b1b13777
Correction of previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10332 c92efa57-630b-4861-b058-cf58834340f0
2013-06-24 08:30:22 +00:00
9292630fd4
Start to search q at slightly larger values.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10324 c92efa57-630b-4861-b058-cf58834340f0
2013-06-18 15:25:17 +00:00
08c13af989
Too large wavefunctions at arbitrary energies might introduce numerical
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noise in the atomic code. Set these wavefunctions to zero.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10323 c92efa57-630b-4861-b058-cf58834340f0
2013-06-18 15:22:52 +00:00
c484334976
Fixed an out-of-bounds condition, courtesy of Vittorio Zecca. I am not sure
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that the treatment of the first point is really correct, though, but it cannot
be any worse than before
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10304 c92efa57-630b-4861-b058-cf58834340f0
2013-06-10 08:55:48 +00:00
3bf30db6b5
Small change to previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10239 c92efa57-630b-4861-b058-cf58834340f0
2013-05-09 17:04:29 +00:00
827e7808ad
Gipaw reconstruction introduced as a default in the ld1 code.
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Not available in the FR case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10238 c92efa57-630b-4861-b058-cf58834340f0
2013-05-09 16:17:13 +00:00
4abe617cb1
Add a ! on output when the difference between AE and PS eigenvalues
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are higher than 5 mRy.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10088 c92efa57-630b-4861-b058-cf58834340f0
2013-03-29 17:32:24 +00:00
14f86f7cdf
RAM buffers extended to atomic wavefunctions and to other wavefunction arrays
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used in DFT+U and in electric-field calculations. The few tests I made seem to
work.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10075 c92efa57-630b-4861-b058-cf58834340f0
2013-03-21 15:44:29 +00:00
2398d8d45d
Added info to download pslibrary in the atomic README file.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10058 c92efa57-630b-4861-b058-cf58834340f0
2013-03-15 08:35:03 +00:00
c4545cdfc3
ld1.x was not reading input any more
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10018 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 16:21:02 +00:00
2f1d6fe097
Numeric constant given a name (ry_to_ghz) and moved to constants.f90;
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make.depend updated; misc. minor things
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10015 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 10:03:47 +00:00
8a83c41a9a
Compilation errors after recent changes in I/O routines
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10004 c92efa57-630b-4861-b058-cf58834340f0
2013-02-24 20:41:45 +00:00
f0e2f5a47c
Minor corrections
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10000 c92efa57-630b-4861-b058-cf58834340f0
2013-02-21 08:26:04 +00:00
1ddcaecc26
Small change to output of ld1.x, and compilation problem.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9721 c92efa57-630b-4861-b058-cf58834340f0
2012-12-17 08:45:42 +00:00
61d5fe322c
typo correction
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9651 c92efa57-630b-4861-b058-cf58834340f0
2012-11-22 13:23:58 +00:00
76f9328eaa
Spelling
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9607 c92efa57-630b-4861-b058-cf58834340f0
2012-11-07 14:09:34 +00:00
686da708fa
lnc2paw uses Troullier-Martin method when tm is true. I'm 100% it makes sense, but I'm 100% sure nobody uses this feature anyway.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9568 c92efa57-630b-4861-b058-cf58834340f0
2012-10-24 08:45:25 +00:00
85ae080d88
I do not know what the default rmatch_augfun was before, but it was not a good idea
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9551 c92efa57-630b-4861-b058-cf58834340f0
2012-10-18 15:54:54 +00:00
2b0fb4dbd2
Several misleading error messages.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9491 c92efa57-630b-4861-b058-cf58834340f0
2012-10-08 13:10:07 +00:00
giannozz