- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
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
1) f_defs.h for definitions to be included in FORTRAN files ONLY
2) c_defs.h for definitions to be included in C files ONLY
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
giannozz