it can be really done, though); UPF version number kept to 2.0.1 to keep
compatibility (there are no incompatible changes anyway, just an addition)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7517 c92efa57-630b-4861-b058-cf58834340f0
semilocal form (if existing). Nonrelativistic case only, no idea whether
ld1 does the correct thing: anyway there is no code reading the new field.
Version number of UPF moved to 2.1.0, just in case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7516 c92efa57-630b-4861-b058-cf58834340f0
side of the wavefunction file. The file format is compatible with the previous
one, but plotting of AE and PS wavefunctions is easier.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6873 c92efa57-630b-4861-b058-cf58834340f0
Modification to the UPF format: the small components of the all-electron
partial waves exported and imported in the FR case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6487 c92efa57-630b-4861-b058-cf58834340f0
In this case:
The eigenvalues are written with more digits.
When rel=2 for each state the norm of the large component and of the
small component are written separately.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6274 c92efa57-630b-4861-b058-cf58834340f0
mp_global, which seems to me a more appropriate place. Many changes
but little stuff. Hopefully harmful, but no guarantee: please check!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6122 c92efa57-630b-4861-b058-cf58834340f0
to Modules/environment.f90 and generalized to PW and other codes.
PW/startup.f90 is kept as a wraper for now. The initial message in CP
looks now like the one in PW (please check if it satisfactory). The
compilation date has disappeared from info printed by CP: was it useful?
Makefiles and make.depends updated. ld1 does not depend any longer upon
files in PW/ . Miscellaneous cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6111 c92efa57-630b-4861-b058-cf58834340f0
images in a cluster calculation. Still to be tested in parallel, it
has been tested for Gamma vs 0 0 0 and for nspin=1 and 2. Forces seem
to be ok. In the few cases considere there is no significant increase
of workload with respect to the periodic calculation.
plot_io.f90 moved from PP to flib because it may be needed
in PW/martyna_tuckeman.f90 for debugging and in this way circular
references are avoided. It only USE low-level modules like io_global,
kinds, and constants so it should be ok.
Module ws_base.f90 added in Modules. It deals with basic operations
associated to Wigner-Seitz cell. The implementation should be general;
it has been tested for SC and FCC only.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5911 c92efa57-630b-4861-b058-cf58834340f0
Modules/vxccg.f90 split into atomic/vxcgc.f90 and flib/radial_gradients.f90
Modules/metagga.f90 moved to flib/metagga.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5884 c92efa57-630b-4861-b058-cf58834340f0
modules is provided by the Makefile in each subdirectory, rather than
by make.sys. No big advantage but neater solution than before
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5737 c92efa57-630b-4861-b058-cf58834340f0
by external libraries (e.g. recent ESSL). In order to prevent such problems,
erf has been renamed qe_erf and erfc qe_erfc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5644 c92efa57-630b-4861-b058-cf58834340f0
(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
(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
Mods: removed read_paw module and .PAW temporary format support. Makefiles and
make.depend updated accordingly.
Fixes in ld1: test of upf types was not working anymore (same as reason as CP),
added deallocation of pawsetup. As testing of PAW without generation may not
work yet I have put a big error for it.
Other: simpson_cp90 was pretending to be simpson in error messages
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4461 c92efa57-630b-4861-b058-cf58834340f0
routines, actually results should be the same, and execution time should be
a lot shorter.
* each atom type now integrated to a different max(l)
* max(l) tuned in order to exclude the non local channel of pseudo-
potential, if it's empty
* several implementation optimization
* all occurences of ALLOCATABLE changed to POINTER inside derived types
* added original Bloechl shape for augmentation charge, at the moment it
is not useful but if someone wants to implement analylitical correction
to overlaps...
* PAW now uses UPF format, the format is still being tested: it will
probably change a bit in the near future
* as a consequence radial grids are now pointed from upf type and can be
updated directly in read_upf, upf_to_internal don't have to set the grid
anymore (at the moment only for pseudos read from upf files)
* added a non-destructive check for abs(zeta)>1. in vxc_t
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4449 c92efa57-630b-4861-b058-cf58834340f0
like in it was in reduce sub of PW. This is to avoid large temporary
array allocations in module mp.f90 (mp.f90 calls subs in mp_base.f90).
On the other hands mp.f90 provide the general interfaces for different
kind of data and data size checking.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4441 c92efa57-630b-4861-b058-cf58834340f0
This is the first step of code cleanup. Actually nothing should change.
rad_paw_routines -> paw_onecenter (2 functions went to paw_init)
grid_paw_variables -> paw_variables (with some additions from rad_paw_routines)
grid_paw_routines -> paw_init (merged with 2 init functions from rad_paw)
Probably there are a few random fixes around.
Next step: remove ndmx and ntpx.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4422 c92efa57-630b-4861-b058-cf58834340f0
potential instead of a pseudopotential. May or may not work! only for pw.x
and only for people knowing what they are doing. It requires the generation
of a fake UPF pseudo containing a radial grid, atomic wavefunctions, little
else, using the modified version of ld1.x (option "write_coulomb=.true.").
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4374 c92efa57-630b-4861-b058-cf58834340f0
giannozz