166be477e5
Update for the vandeilt conversion tools with the
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addition of PBESol functional, now available in an
experimental version of uspp
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10593 c92efa57-630b-4861-b058-cf58834340f0
2013-11-08 11:01:03 +00:00
75d06aabe3
write_upf => write_upf_v1 just for clarity. Apart from the code fro virtual
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crystal and the code reading the Vanderbilt code, all these converters are
obsolete by now
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9152 c92efa57-630b-4861-b058-cf58834340f0
2012-07-05 13:30:17 +00:00
3f4d1721ca
the order in which the suggested ecutwfc and ecutrho were written was wrong.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7213 c92efa57-630b-4861-b058-cf58834340f0
2010-11-13 19:36:44 +00:00
13e61c2110
Source "normalization" using Norbert's script dev-tools/src-normal.
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Changes should not affect functionalities (please verify!)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6825 c92efa57-630b-4861-b058-cf58834340f0
2010-06-11 09:00:04 +00:00
53d42178a8
Added converter of Casino pseudopotentials to upf format (Simon Binnie
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and Dario Alfe')
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5046 c92efa57-630b-4861-b058-cf58834340f0
2008-07-07 20:33:26 +00:00
0792ed8d25
Call to infomsg simplified, removed the absurd "error -1"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3987 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 16:46:01 +00:00
e06832f549
Removed conflicting calls to "errore"
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Low-level routines and simple programs should not call "errore"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2774 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 08:52:56 +00:00
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
0351e4f492
Pseudopotential converter updated for metagga.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2036 c92efa57-630b-4861-b058-cf58834340f0
2005-07-19 15:09:53 +00:00
f4328698f0
07 Oct 2004 - a new utility virtual.x has been added to upftools
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that can combine two pseudopotentials in UPF format to
produce a third one (in the same format) for the virtual
atom Vvirt = x * V1 + (1-x) V2 . For the time being it
has only limited functionality as the two pseudos need
to be defined on the same radial grid. (SdG)
- a new utility initial_state.x has been added to PP that
can computed the core level shift in the initial state
approximation... in practice the first order derivative of
the total energy with respect to DeltaV=V(excited)-V(GS).
It is the analogue (via Janak theorem) of the core eigenvalue
in the pseudopotential framework where the core electrons
do not exist.
In the present status it require both V(excited) and V(GS)
to be defined in the preceeding SCF calculation. (SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 13:31:54 +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
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
riccardo