f956096e10
Indentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8041 c92efa57-630b-4861-b058-cf58834340f0
2011-08-02 10:17:41 +00:00
6571a97f76
My PC doesn't like the syntax "18.8lf"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8040 c92efa57-630b-4861-b058-cf58834340f0
2011-08-02 10:16:07 +00:00
d1462b7a1a
Serial compilation fixed - note that CP+W+hybrids is expected to work
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only in parallel
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8039 c92efa57-630b-4861-b058-cf58834340f0
2011-08-02 08:40:01 +00:00
95129eab24
Final additions for the CP+Wannier+hybrid functionals. Changes to funct.f90
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are temporary and will disappear soon. All other CP functionalities should be
unaffected.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8038 c92efa57-630b-4861-b058-cf58834340f0
2011-08-02 06:45:16 +00:00
096f91c92b
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8035 c92efa57-630b-4861-b058-cf58834340f0
2011-08-01 15:05:06 +00:00
4f9032ad2e
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8034 c92efa57-630b-4861-b058-cf58834340f0
2011-08-01 14:59:44 +00:00
acee50c957
Second batch of changes and additions needed for hybrid functionals with
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Wannier functions in CP. None of these should have any effect on the other
functionalities. In order to locate changes, grep for "Kong"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8032 c92efa57-630b-4861-b058-cf58834340f0
2011-08-01 09:57:39 +00:00
3b3b025d71
Documentation on crystal structure upated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8031 c92efa57-630b-4861-b058-cf58834340f0
2011-08-01 08:12:35 +00:00
a0203f0e7c
Added yet another ibrav=-5 : trigonal and 3fold axis along <111>
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8030 c92efa57-630b-4861-b058-cf58834340f0
2011-08-01 07:34:00 +00:00
5fc5af1026
First batch of changes needed for hybrid functioonals in CP using Wannier
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functions - courtesy of Xifan Wu (Temple U.), Lingzhu Kong, Zhaofeng Li
(Princeton U.). There should be no effect on other functionalities.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8029 c92efa57-630b-4861-b058-cf58834340f0
2011-07-31 12:24:24 +00:00
07202f2767
More explanations for nosym and k-points
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8028 c92efa57-630b-4861-b058-cf58834340f0
2011-07-30 15:38:28 +00:00
ea1c8eecce
Yet another reference for functionals (vdw-DF2)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8027 c92efa57-630b-4861-b058-cf58834340f0
2011-07-30 15:28:36 +00:00
76b1099ce9
Link to soon-to-be-obsolete wiki page replaced by QE website link
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8026 c92efa57-630b-4861-b058-cf58834340f0
2011-07-30 08:04:05 +00:00
3bb9746889
comment on spin polarized erased
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8024 c92efa57-630b-4861-b058-cf58834340f0
2011-07-28 15:02:20 +00:00
f1dd6f5368
added file with list of last stable plugin releases + URL for
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automatic download.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8023 c92efa57-630b-4861-b058-cf58834340f0
2011-07-28 14:59:50 +00:00
81338ca356
- Linear Algebra descriptor: array of integer replaced by datatype
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8022 c92efa57-630b-4861-b058-cf58834340f0
2011-07-28 14:33:45 +00:00
d678094304
Added reference for the c09x functional
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8021 c92efa57-630b-4861-b058-cf58834340f0
2011-07-28 12:43:56 +00:00
2f2c461a4b
qe-gipaw address changed in plugin-makefile
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8020 c92efa57-630b-4861-b058-cf58834340f0
2011-07-28 11:56:35 +00:00
9be259d8e8
useless dependence in Xspectra with gipaw eliminated from main Makefile.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8019 c92efa57-630b-4861-b058-cf58834340f0
2011-07-28 11:56:05 +00:00
070a5ff194
useless dependence with gipaw eliminated from Makefile. Some fix
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in read_file_xspectra after realspace_grid changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8018 c92efa57-630b-4861-b058-cf58834340f0
2011-07-28 11:55:36 +00:00
27b008f5dd
Misspells fixed. Still to be fixed:
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- references to c09 and vdw2 missing
- no explanation for keywords vdw-df-c09, vdw-df2-c09
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8017 c92efa57-630b-4861-b058-cf58834340f0
2011-07-27 17:43:40 +00:00
278e897e01
Last-minute updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8016 c92efa57-630b-4861-b058-cf58834340f0
2011-07-27 16:07:59 +00:00
fc7eea3d66
Small syntax error in recent commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8014 c92efa57-630b-4861-b058-cf58834340f0
2011-07-27 13:26:08 +00:00
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
giannozz