68b075c1ae
Cleanup: pwcom no longer used in PP/
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qgm is now a local variable as it should be
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@867 c92efa57-630b-4861-b058-cf58834340f0
2004-05-08 10:24:24 +00:00
9254bf4340
More postprocessing is working at Gamma point.
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A few ifort8 compilation glitches fixed. Manual updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@717 c92efa57-630b-4861-b058-cf58834340f0
2004-03-12 18:38:54 +00:00
a97a4c84cd
Excessive check in PP/punch_plot.f90 if gamma_only (Antonio Tilocca)
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PLEASE VERIFY!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@693 c92efa57-630b-4861-b058-cf58834340f0
2004-03-04 10:27:11 +00:00
bc65724ba0
stm images can be obtained from a calculation at "gamma".
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gamma_only variable is written/read by saveall.
contributed by Guido Fratesi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@505 c92efa57-630b-4861-b058-cf58834340f0
2004-01-22 12:48:52 +00:00
b33c2e1f64
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
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instead of 6 or *.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@375 c92efa57-630b-4861-b058-cf58834340f0
2003-11-06 09:41:13 +00:00
401f236aca
clean_pw cleaned
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symmetries are always applied in non-scf calculations
(with the exception of Berry-phase calculation):
use nosym=.true. to prevent generation of additional points
Example for STM added
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@274 c92efa57-630b-4861-b058-cf58834340f0
2003-07-23 12:18:52 +00:00
9de24e53b5
Energy and forces with a finite electric field.
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Added the possibility to subtract the dipole field
for slab or molecule calculation.
(See PRB 59, 12 301 (1999) and PRB 63, 205426 (2001).)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@252 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 14:09:05 +00:00
02042117e2
postprocessing cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@210 c92efa57-630b-4861-b058-cf58834340f0
2003-05-14 11:48:50 +00:00
d37805e40d
Doc for postprocessing in a single location
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@209 c92efa57-630b-4861-b058-cf58834340f0
2003-05-13 07:39:25 +00:00
be52103a27
All filenames => 80 char
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All directories=> 80 char
Filenames + directories + other => 256
---------------------------------------------------------------
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@154 c92efa57-630b-4861-b058-cf58834340f0
2003-04-12 19:25:08 +00:00
afb4531f8e
Bug in Gamma/raman.f90 fixed
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Bug in PP/work_function.f90 fixed (sort of)
LIB, LIBS => LIBS in all Makefiles
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@91 c92efa57-630b-4861-b058-cf58834340f0
2003-02-24 20:53:26 +00:00
9e3a2de758
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
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bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 14:57:00 +00:00
e57b78c664
Introduced the possibility to plot |psi|^2 * sign(psi) for real wavefunctions
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at the Gamma point. (ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@85 c92efa57-630b-4861-b058-cf58834340f0
2003-02-19 17:15:39 +00:00
d852392cab
module allocate, calls to mallocate, mfree removed
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pointers replaced by allocatable whenever possible
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-07 16:04:36 +00:00
ac9f2144c0
O-sesame
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-19 21:58:50 +00:00
giannozz