556e9b846f
Added support for the C09 GGA Exchange functional, contribution by
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Ikutaro Hamada - ikutaro@wpi-aimr.tohoku.ac.jp
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8013 c92efa57-630b-4861-b058-cf58834340f0
2011-07-27 12:38:37 +00:00
c648b33cde
Added support for the C09 GGA Exchange functional
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8012 c92efa57-630b-4861-b058-cf58834340f0
2011-07-27 12:38:08 +00:00
6c7d816592
pw2casino now correctly computes the total energy for wavefunctions generated using hybrid functionals.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8011 c92efa57-630b-4861-b058-cf58834340f0
2011-07-27 12:33:33 +00:00
df92044fde
Bugfix for pw2casino, nwordwfc is complex word length, davcio expects real word length. Calls replaced with get_buffer which expects complex word length. pw2casino total energies should now agree with pwscf total energies for any number of nodes/k-points. bwfn files produced before and after this patch will differ!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8010 c92efa57-630b-4861-b058-cf58834340f0
2011-07-27 12:33:29 +00:00
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
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
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
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
c6bdaf1084
Accept upf type "SL"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7997 c92efa57-630b-4861-b058-cf58834340f0
2011-07-22 08:55:39 +00:00
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
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
3a434c4002
an automatic reallocation and recalculation of
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pseudopotential tables has been implemented.
This is very useful for Parrinello-Rahman and
other variable cell simulations.
This should eliminate the tedious CRASH
appearing when the cell squize too much
with respect to the original cell.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7993 c92efa57-630b-4861-b058-cf58834340f0
2011-07-20 13:18:00 +00:00
1a9539465f
Unused variable removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7992 c92efa57-630b-4861-b058-cf58834340f0
2011-07-19 13:56:11 +00:00
309c53412a
Cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7991 c92efa57-630b-4861-b058-cf58834340f0
2011-07-19 13:47:16 +00:00
66c6d3dc4a
Added tests for additional values of ibrav
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7986 c92efa57-630b-4861-b058-cf58834340f0
2011-07-18 06:44:04 +00:00
1deb40c8d8
Reverting commit 7984.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7985 c92efa57-630b-4861-b058-cf58834340f0
2011-07-17 17:56:31 +00:00
45bf74d61b
Changed evc to pointer type to allow more efficient memory usage in TDDFPT. Results produced by PHONON and PWSCF unaffected.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7984 c92efa57-630b-4861-b058-cf58834340f0
2011-07-17 16:07:42 +00:00
a72f5864f2
Documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7983 c92efa57-630b-4861-b058-cf58834340f0
2011-07-17 09:37:40 +00:00
9e3888681e
Problem with recent changes: nr1, nr2, nr3 read from input were not used.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7982 c92efa57-630b-4861-b058-cf58834340f0
2011-07-16 17:35:29 +00:00
d1bfd1a41b
- smallbox_grid variables substituted with structure dfftb (as for dense and smooth grid)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7981 c92efa57-630b-4861-b058-cf58834340f0
2011-07-16 17:14:59 +00:00
241b24b295
Restored forces with solvent after the double change of the dense grid
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7977 c92efa57-630b-4861-b058-cf58834340f0
2011-07-15 17:46:52 +00:00
f1e0daa966
Some updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7976 c92efa57-630b-4861-b058-cf58834340f0
2011-07-15 17:17:51 +00:00
f0e4362aa8
Misspells
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7975 c92efa57-630b-4861-b058-cf58834340f0
2011-07-15 17:17:13 +00:00
bc7a1207a5
Encapsulated part of the vexx routine so it can be made more general. Now the 1/|r-r'| part is calculated with a call to a seperate subroutine.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7974 c92efa57-630b-4861-b058-cf58834340f0
2011-07-15 16:39:45 +00:00
8040dea31d
- grid data structure merged with the fft data structure.
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Now all variables regarding real space grid, fft and
their parallelization are contained into the objects:
dfftp (dense grid)
dffts (smooth grid)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7973 c92efa57-630b-4861-b058-cf58834340f0
2011-07-14 22:14:15 +00:00
e9627abe97
Some missed nrxx -> dense%nrxx causing compilation with EXX to choke.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7972 c92efa57-630b-4861-b058-cf58834340f0
2011-07-14 15:33:36 +00:00
75d47e2970
Bugfix for open_close_input_file.f90 .
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Variable input_file was not being initialized so in the case of pw.x being called with no additional arguemtns input being provided via stdin the uninitalized value of input_file was being written to output. The variable is now initalized as a null string and furthermore if stdin is used this is printed in the output.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7970 c92efa57-630b-4861-b058-cf58834340f0
2011-07-13 18:32:40 +00:00
22a99438d1
Commit 7961 introduced some >132 char lines in the TDDFPT code which gfortran chokes on. Lines reduced to a more reasonable length.
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TDDFPT has a large number of lines that are too long, this will be tidied in a future commit.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7967 c92efa57-630b-4861-b058-cf58834340f0
2011-07-11 16:43:37 +00:00
7ef57339ca
Misc compilation problem in serial execution after recent changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7966 c92efa57-630b-4861-b058-cf58834340f0
2011-07-11 15:54:56 +00:00
139c8e1afd
Minor change to tests: now reading file examples/environment_variables, like examples
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7965 c92efa57-630b-4861-b058-cf58834340f0
2011-07-11 15:36:47 +00:00
a004238d61
Minor changes to tests, added tests for vdw-DF and vdw-DF2
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7964 c92efa57-630b-4861-b058-cf58834340f0
2011-07-11 15:35:53 +00:00
95bb96343c
Useless message turned into something more useful. Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7963 c92efa57-630b-4861-b058-cf58834340f0
2011-07-11 09:29:24 +00:00
930828018e
- real space grid variables (nr1, nr2, ecc...) substituted by a data type.
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Further changes will follow in order to reduce dependencies and
duplicate variables (especially with dfft data structure)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7961 c92efa57-630b-4861-b058-cf58834340f0
2011-07-10 20:56:44 +00:00
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
61e71f8181
added exx part to TODO list
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7955 c92efa57-630b-4861-b058-cf58834340f0
2011-07-08 10:15:51 +00:00
e830067070
Mispells
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7954 c92efa57-630b-4861-b058-cf58834340f0
2011-07-08 09:55:15 +00:00
35a1c855ee
minor changes in user_guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7953 c92efa57-630b-4861-b058-cf58834340f0
2011-07-08 09:43:02 +00:00
fe49284cfb
link to gipaw executable was wrong in plugins_makefile
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7952 c92efa57-630b-4861-b058-cf58834340f0
2011-07-08 09:19:46 +00:00
be846309de
added line for make gipaw in user-guide.tex
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7951 c92efa57-630b-4861-b058-cf58834340f0
2011-07-08 09:19:13 +00:00
486a5a1717
Version number updated to 4.3.2
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7950 c92efa57-630b-4861-b058-cf58834340f0
2011-07-07 15:27:07 +00:00
19abb007f8
Added a link to the pslibrary project.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7946 c92efa57-630b-4861-b058-cf58834340f0
2011-07-07 12:24:19 +00:00
070653d14f
Misleading comment
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7945 c92efa57-630b-4861-b058-cf58834340f0
2011-07-07 08:06:05 +00:00
e9c2ad24ec
Finally found a nasty bug affecting in an apparently random manner the final
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scf step of a vc-relax calculation: fractional translations were multiplied by
FFT grid dimensions and stored as integers, but the FFT grid is recalculated
in the last step. Now they are stored in crystal axis and trasformed to
integres when needed. Note that this will not fix all potential problems
with fractional translations: only the removal of real-space symmetrization
will.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7944 c92efa57-630b-4861-b058-cf58834340f0
2011-07-07 07:53:00 +00:00
6013a4be22
test_input_file deleted from NEB dir
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7942 c92efa57-630b-4861-b058-cf58834340f0
2011-07-06 12:18:56 +00:00
09ccf1a889
minor changes in plugin_makefile for reducing the number of commands printed on terminal
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7939 c92efa57-630b-4861-b058-cf58834340f0
2011-07-05 14:42:57 +00:00
4214ad31bf
Incorrect calls to errore again
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7938 c92efa57-630b-4861-b058-cf58834340f0
2011-07-05 13:55:46 +00:00
4af2a62cd9
run_xml_example updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7937 c92efa57-630b-4861-b058-cf58834340f0
2011-07-05 13:47:26 +00:00
a260b2c500
Nonstandard syntax --file=xxx replaced by standard syntax -f xxx
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7936 c92efa57-630b-4861-b058-cf58834340f0
2011-07-05 13:25:02 +00:00
ab59affdfd
Corrected the way revPW86 is handled, since revPW86 already
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contains the LDA part the code will stop if any other LDA
contribution is activeted at the same time.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7933 c92efa57-630b-4861-b058-cf58834340f0
2011-07-04 21:25:16 +00:00
a6dd5fd06b
More things TODO
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7932 c92efa57-630b-4861-b058-cf58834340f0
2011-07-04 17:14:29 +00:00
riccardo