with a different number of spin-up and spin down states, plus other
minor problems (courtesy of Anfdrea Ferretti). Minor updates to make.sys
and to samples. Removed obsolete file INPUT.HOWTO: not sure how obsolete
it was, but in any event that information should be put on the wiki
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4783 c92efa57-630b-4861-b058-cf58834340f0
used to instruct the code to use XX processors in parallel
diagonalization (pw) or parallel orthogonalization (cp).
Input parameter ortho_para with the same meaning is to be
considered obsolete, and is going to disappear
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4779 c92efa57-630b-4861-b058-cf58834340f0
ATTENTION ATTENTION ATTENTION
When you are inside an IONODE section
please check that all subroutines you call do not contains
communications!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4778 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
if the physical and true dimensions of the charge density array
were different, the algorithm was filling non physical locations
of the array as well
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4772 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
1. a string like '1/r' cannot be read with default format (at least not with ifort)
only "1" will be read
2. function match was called with inverted arguments
As a result "1" (which should have been "1/r") was searched in "1/r", as no other
pseudo type has a 1 in its name, it worked .
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4763 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
cavazzon