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
(expanded in l=0 Bessel functions) that is smooth AND satisfies the
condition V''(0)=0 .
According to TM this condition makes the pseudo optimally smooth and
helps making it transferable...
In any case the resulting potential seams to be less deep than the ones
obtained with lloc=-1 which should help avoiding ghost states.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4639 c92efa57-630b-4861-b058-cf58834340f0
- compute_phius: if (verbosity=="high") some additional info is written.
- find_qi: improved solution search close to asintotes. It should be able
to find the lowest solutions even for large logarithmic derivatives.
- ld1_readin: 'US requires at least two energies per channel' is now a
rather visible WARNING rather than an error in order to allow to
play with single projectors (according to Bloechl it may be useful
to locate the position where to put the second projector).
- set_psi_in: normalization of scattering states changed in order to avoid
very large wfc when a node happens to be close to the matching radius.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4621 c92efa57-630b-4861-b058-cf58834340f0
Modules/error_handler.f90 . Not really an elegant solution, since
the module in error_handler is never used and subroutine "errore"
is not in the module, but better than it used to be. All makefiles
and make.depend updated (fixes yesterday's linking error as well).
Minor changes here and there as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4591 c92efa57-630b-4861-b058-cf58834340f0
Scaled (crystal) coordinates (+ cell if needed) are used in the relazation.
In the normal case it shouls behave exactly as usual.
CVSexample has been updated adding an example for this feature...
Once reasonably tested and robust it may be better to move these cases in
exanple03 that contains other relaxation examples.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4536 c92efa57-630b-4861-b058-cf58834340f0
Symmetrization of becsum simplified a bit introducing mapping to "triangular" composite index.
Read upf now uses default (*) format for paw part.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4529 c92efa57-630b-4861-b058-cf58834340f0
global auxiliary variable saved%v removed and replace by a smaller local array.
ddd_PAW has now the same indexing structure as becsum.
miscellaneous:
- defined undefined variable ze2=0 in ascheqps
- ibnd_up/dw initialized in print_ks_energies.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4517 c92efa57-630b-4861-b058-cf58834340f0
dalcorso