in order to avoid problem.
It would be better to merge the two similar modules,
and move them into Modules directory.
- Added the possibility to save wave functions as separate
files (one per task) like in PW.
This is required by very large simulations were the
wave functions collect process could take sever minutes.
- Since CP now uses "diropen" and "davcio", CP depends
from PW, in other words compilation of CP implies
compilation of PW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6819 c92efa57-630b-4861-b058-cf58834340f0
it was already disabled since a while.
- Empty states can be computed in a more efficient and accurate way
using PW at gamma directly from CP snapshot.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6190 c92efa57-630b-4861-b058-cf58834340f0
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
Now wave functions array have only 2 indices everywhere, the first
for the plane waves, and the second for the electronic states.
When a spin calculation is performed the "spin up" states
are stored in the first "nupdwn(1)" columns of the wave functions
array, and the "spin down" states are stored in the second "nupdwn(2)"
columns of the same array.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3274 c92efa57-630b-4861-b058-cf58834340f0
- blue gene fix (suggested by C. Bekas)
- CP postprocessing documentation
- small changes to restart file to allow CP restart from
PW run (at gamma).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3149 c92efa57-630b-4861-b058-cf58834340f0
first step needed to parallelize neb over images also for CP.
Next we need to add the right communicator to all communications
- subroutine reduce substituted everywhere with mp_sum
- mp_sum for array with 4dims added in mp.f90
- workaround for xlf compiler, it has problems compiling file with
initialization of large array in the definition line,
see Modules/input_parameters.f90 , initialization moved to
Modules/read_cards.f90 .
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2946 c92efa57-630b-4861-b058-cf58834340f0
- Many ortho auxiliary functions (tauset, rhoset, sigset, calphi, updatc)
are now in common between FPMD/CP, and moved to module ortho_base.f90
- In FPMD, three index vectors, related to real space like charge and potential
have been substituted with single index vector like in CP, for compatibility
and efficiency.
- Bug fix in pwtools/matdyn.f90 a logical variable was used in place of a
character variable
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2694 c92efa57-630b-4861-b058-cf58834340f0
NEB: removed unused variables; removed allocatable input arrays from input_parameters (to be
consistent with the rest of the input stuff) and replaced by static arrays.
XML: unit 99 used to read/write wfc's replaced by a call to iotk_free_unit.
constraints: the static array "fion" is passed as an array-section to constraint subroutines.
metadyn: fe_step must be defined as an array of "time-steps" (one for each deg-of-freedom).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2322 c92efa57-630b-4861-b058-cf58834340f0
- minor fixes to PW/pw_restart
- Added the possibility to restart using CP from a PW run (at gamma),
working but still sperimental.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2131 c92efa57-630b-4861-b058-cf58834340f0
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
are now printed with the seme format of the corresponding input card,
like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
a contribution is missing! Not yet fixed, I need to talk with PG for the
box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
I prefer to update them from a linux machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
not specified in the input, like in PW
- FPMD/CP directory for restart file now could be specified with
the input parameter "scradir" in the control namelist
- FPMD: NEB is working again!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2051 c92efa57-630b-4861-b058-cf58834340f0
- flags for core cor. (nlcc, nlcc_any) used in FPMD too
- fixed a bug in read_pseudo.f90 ( related to nlcc )
- other merging anc clean-ups
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1971 c92efa57-630b-4861-b058-cf58834340f0
by both CP and FPMD
- Now FPMD and CP use the same random wave functions initialization,
which is also independent from the number of processors,
very useful for debugging.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1836 c92efa57-630b-4861-b058-cf58834340f0
TO BE CHECKED!!
- iotk_multitype_integer splitted into two files to
workaround compiler problem (IBM xlf) with small simbol stack
- new module with SIC variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1712 c92efa57-630b-4861-b058-cf58834340f0
ccavazzoni