f533b052d5
dbl => DP (defined as previously dbl was)
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syntax for declarations: real(DP), without "kind="
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
2005-08-28 14:09:42 +00:00
b64cec03f3
Old parallel variables (such as me mypool) removed from PP.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1416 c92efa57-630b-4861-b058-cf58834340f0
2004-11-03 13:49:16 +00:00
7975a99e7e
stm image for nspin=2: core charge was incorrectly added twice in this case
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(SF,SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@980 c92efa57-630b-4861-b058-cf58834340f0
2004-06-17 08:42:46 +00:00
a2ba2edffe
stm image should work also for magnetic systems (SdG)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@978 c92efa57-630b-4861-b058-cf58834340f0
2004-06-16 17:49:05 +00:00
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
5b74c1aa22
Cleanup: integer conversion to real performed with "dble" everywhere
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minor things here and there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@765 c92efa57-630b-4861-b058-cf58834340f0
2004-04-03 13:24:17 +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
7f479705f9
- CP : calls to "sph_bes" fixed, variable-cell is working again
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- PW : examples for conjugate gradient diagonalization
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@255 c92efa57-630b-4861-b058-cf58834340f0
2003-07-01 15:00:30 +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
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