present but somewhat hidden. I hope that everything works as before
(matdyn doesn't work with spin-orbit or noncolinear case, but I think
it didn't already) but it is a good idea to check. The choice of a single
q-point in phonon via iq1,iq2,iq3 is presently disabled.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4484 c92efa57-630b-4861-b058-cf58834340f0
serial, parallel-distributed, parallel-not distributed.
The latter was not used before (I think) and is not presently used
(and maybe will never be, but I prefer not to throw it away yet)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4482 c92efa57-630b-4861-b058-cf58834340f0
in some cases PGI (7.0 and 7.1) fails to compile properly
the copy operator "=" for derived type containing pointers
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4471 c92efa57-630b-4861-b058-cf58834340f0
Note that both the electric enthalpy term and the noncollinear routines
are called by h_psi and s_psi. Changes should be harmless.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4470 c92efa57-630b-4861-b058-cf58834340f0
for a bug, before I realized that there were two copies of "gamma_only",
I wasted two more hours to iuse a single value of "gamma_only" (the one
oin control_flags).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 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
diagonalization='david'
is equivalent to
diagonalization='david+distpara'
to force serial algorithm use
diagonalization='david+serial'
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4459 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
It is too early for this language feature (it is in the 2003 revision of the standard)
some compiler does not support it yet.
- paw_in_upf was not properly nullified and deallocated as a member of pseudo_type
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4448 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
giannozz