(In the new UPF-PP format some components of qrad were not written in the
UPF file) in order to force re-generation of bad pseudos.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5495 c92efa57-630b-4861-b058-cf58834340f0
Not sure it works in all cases, though. The format of file_wavefunctionsps
is basically unchanged, but all-electron wavefunctions are added in the
right side of the file, with the same ordering and lables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5386 c92efa57-630b-4861-b058-cf58834340f0
strange problems with more recent versions of openmpi libraries.
Removed unnecessary debug prints from gener_pseudo
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5061 c92efa57-630b-4861-b058-cf58834340f0
in reality integer, because this is the format that some one changed for
reading in: less flexible, but easier. This should fix the "incompatibility"
that some people have experienced when performing calculations with GIPAW;
does not affect other calculations!
apsi = Ari P Seitsonen
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4991 c92efa57-630b-4861-b058-cf58834340f0
relativistic corrections to AE eigenvalues in perturbation theory.
The option is activated with the flag relpert and is available
only for non-relativistic, spin-unpolarized AE calculations.
Minor modifications to scf and all_electron were needed to access SIC potentials,
that now are global and allocated in all_electron (no more in scf).
G. Sclauzero
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4957 c92efa57-630b-4861-b058-cf58834340f0
Initialized some uninitialized variables that are written in the UPF file.
A bug fix: the list of the wavefunctions was not written correctly by
pseudo_header.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4941 c92efa57-630b-4861-b058-cf58834340f0
- Logic now changed, variables are nullified as soon as they are
instantiated. radial_grid rgrid made allocatable
- all tests passed with ifort. xlf, pgi, gfortran will follow
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4838 c92efa57-630b-4861-b058-cf58834340f0
fixed a few overflows in atomic (atomic/atomic_paw.f90, atomic/partial_wave_expansion.f90)
fixed a few wrong format specifiers (Modules/write_upf_v2.f90)
try to make error messages from self-consistency in atomic easier to interpret and fix
(atomic/ascheqps.f90)
added a mechanism to save the configuration used to generate it in the INFO section of
a pseudopotential.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4836 c92efa57-630b-4861-b058-cf58834340f0
flag reporting whether only half G-vector sphere is present (not
actually used in q-e but it may be useful for other codes). make.depend
updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4819 c92efa57-630b-4861-b058-cf58834340f0
version number added to the file, so that we have a way to deal with
incompatible changes in the future; miscellaneous tags put into a
CONTROL files; field IONS made uniform with the rest of the file;
rationalization of the names of tag STARTING_MAG (now MAGNETIZATION_INIT),
uniform tag structure (as for IONS above). Some of these changes are
incompatible with the previous format, but it will still possible to
read files from previous versions, though. Only third-party software
reading the qexml format may be affected, but it is unlikely that there
is any (in addition to those by AF)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4774 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
reconstruction. Most significant changes:
- Added variable 'lgipaw_reconstruction' (also in namelist 'inputp')
- Made 'lpaw' optional in 'write_pseudo_paw()' (in 'write_upf.f90')
- New file/routine 'calculate_gipaw_orbitals()'
apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4750 c92efa57-630b-4861-b058-cf58834340f0
- the reference energies for the test configurations (enltsc[,])
- variables to store data for the (GI)PAW reconstruction (wfc_??_recon[,])
apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4746 c92efa57-630b-4861-b058-cf58834340f0
of radial solutions at fixed energies in terms of partial waves.
It is computed on the same energy range as the logarithmic derivatives and
indicate how well the psuedo wfc are given by a linear combinationo of partial waves as assumed by the PAW formalism.
A more reasonable (less unreasonable) estimate of the suggested charge density
cutoff for augmentation charges in the paw case is given
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4670 c92efa57-630b-4861-b058-cf58834340f0
dalcorso