example, e.g. WorkFct_example, GIPAW_example. I've added minimal documentation
for these examples in the README file.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5333 c92efa57-630b-4861-b058-cf58834340f0
includes data for GIPAW reconstruction and are in upf version 1.
These pseudopotential are necessary to run the XSpectra example to
calculate Ni K-edge XAS in NiO.
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5197 c92efa57-630b-4861-b058-cf58834340f0
This example calculates Ni K-edge XAS in the absence of a core-hole
in the final state using the code XSpectra.
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5196 c92efa57-630b-4861-b058-cf58834340f0
This example calculate K-edge X-ray absorption spectroscopy
in diamond in the presence and in the absence of a core-hole
in the final state.
Two projectors are used for the p-channel in the GIPAW
reconstruction.
All the parameters are underconverged (this is a simple test).
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5032 c92efa57-630b-4861-b058-cf58834340f0
LP
UPF file format updated completely, UPFv2 introduced:
* ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp
this is disabled by default, but we can discuss if it should be the opposite.
* pw.x cp.x and all utilities should notice no difference
* some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2
is very easy, so this should be no big issue
* starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type
and feed it to write_upf woutine in upf_module (Modules/upf.f90)
* extensive use of iotk
I have tried to make the new format as self contained as possible, e.g. there should be
minimal need for post-processing after the data is read, no more reconstruction of known
quantities, and no more odd syntax to save negligible quantity of space. Also the human
readable section is a bit richer, all the rest is more machine readable.
I hope this will not cause any throuble, and tried really hard to, all examples and all
tests works as fine as before and gives (what really looks like) the same results.
Other changes that I needed to make:
* radial grids are now allocatable, they management is a bit less of a hack too
* paw and uspp augmentation are stored in the same place
* paw print total all-electron energy if all atoms are paw, not very useful, but nice
* most of the pseudopotential-writing reading files have been renamed to some more
logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3
* paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type
module take ages to recompile it was awkward to leave it there).
PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw
pseudopotentials in the pseudo/ directory.
I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW
pseudopotential requires no option at all). PAW generation examples should be updated.
A lot of small bugfixes here & there mostly uninitialized variables or unallocated
pointers used as subrotuine arguments.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
degironc