lambda matrixes on a square mesh PxP of processors.
The number of processors used in the run not necessarily should be equal
to a perfect square PxP, the code, in distributing lambda,
try to use an optimal (for performances) square PxP less or equal than the
number of procs used.
- the size (Np=PxP) of the processor mesh to be used in distributing lambda
and ortho, can be suggested using the namelist keyword
ortho_para = Np
in the electrons namelist
- the distribution of lambda matrixes is required to save
memory in run with an high number of bands.
In a system with 2800 bands, the memory saved is about 200Mbyte
per proc/core if a sufficient number of proc ( some hundreds )
is used.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3643 c92efa57-630b-4861-b058-cf58834340f0
- workaround for gfortran (it is sort of working)
- single precision constants promoted to double precision
- dfloat-> DBLE
- DIMAG ->AIMAG
- DCMPLX->CMPLX
Note that ALL calls to dfloat, dimag, dcmplx have been added recently,
since I removed all of them no more than a few months ago
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3586 c92efa57-630b-4861-b058-cf58834340f0
- enhanced restart procedure, with disk_io='high'
more stuff is saved to restart dir, this is required
for post-processing and pw.x codes.
- wave functions are read following the iotk link, without
explicitly open the file, this increases the possibility
for interoperability and backward compatibility.
- added input parameter saverho (to control the saving of charge density),
disk_io has a more general meaning
- merging of the subroutine that computes dekin stress component
- atomic wave function occupations factors ( "oc" ) now
are copied to internal "atom" module.
- various cleanups
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3322 c92efa57-630b-4861-b058-cf58834340f0
to subroutines that will be taken out from the modules.
This will eliminate dependencies and speed-up the compilation
TO DEVELOPERS: to take out subroutines from modules
follow the example used for bessel2 and bessel3
(bessel.f90 file)
- subroutine bessel1 removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3299 c92efa57-630b-4861-b058-cf58834340f0
cavazzon