implemented is the one described in PRL 92, 17061 (2004) and, at present, only
works at zero temperature.
The restart files are now written in xml format and are saved ina sub-directory
of the main "save" directory.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
Added the possibility of doing the string dynamics in real space (the original recipe).
The Fourier representation of the path is switched on by setting the logical input variable "use_fourier".
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1810 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
- added XML-like library module (iotk_module version 2.4) written by Giovanni Bussi
- added pw_export PP utility to convert restart/punch file to portable XML format
still experimental, to compile it: make export (for the time being is not
included among the "all", make all does not compile it)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1383 c92efa57-630b-4861-b058-cf58834340f0
- initialization (both code uses the same ggen)
- now FPMD initializes the small-boxes too (required for untrasoft pseudo)
- print out
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1186 c92efa57-630b-4861-b058-cf58834340f0
are grouped into modules starting with "path_". The output has been slightly
restyled. In the pwscf code (only) has been implemented a version of the string
method (calculation='smd') in which the path is represented in Fourier components
and the optimization procedure is done on these components (still to be
optimized, but working).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
- basic cell and ionic variables moved frpm pwcom to
cell_base and ions_base .
cell_base modules and ions_base modules should be initialized
through the use of cell_base_init and ions_base_init, this after
having read the namelists and the cards .
IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD
BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT
FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF.
THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS
READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY
TO SET A READ ONLY ATTRIBUTE.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
- variables in module pwcom/varie moved to Modules/control_flags
- module PW/format moved to Modules/format
- in module PW/supercell added workaround for AUTOMATIC variable and
AIX compilers
- PH Makefile added rbecmod.o
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@468 c92efa57-630b-4861-b058-cf58834340f0
added in Module. (see references in the code)
At present it is used in the pwneb code only (see routine NEB/move_ions).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@430 c92efa57-630b-4861-b058-cf58834340f0
- ^M removed from pseudo files
- wavefunctions arrais moved to module
wavefunctions_module, common to all codes
this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
added to lib/lapack.f lib/lapack_ibm.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
- substitution of USE ... with USE ... ONLY ...
- directories and filenames moved to io_files,
common to all codes
- clean up in control_flags
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
io_base: strings with the name of the data sections added to the
restart file, this will allow R/W of data sections in any order
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell
new common module ions_base with ionic basic variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@247 c92efa57-630b-4861-b058-cf58834340f0
cleaning + removing of redundant files ( now in Modules )
now FPMD rely entirely on Module/fft_scalar and Module/fft_base
CPV:
fft drivers, in the parallel case, now rely entirely on fft_scalar
CPV depends on FFTW only through fft_scalar which in turn calls
the wrappers contained in clib/fft_sticks, in other words CPV and
FPMD are now completely isolated from FFTW primitives.
PW:
clocks.f90 moved to Modules
scnds.f90 moved to flib
When __AIX is defined PW now uses Module/fft_scalar drivers too.
For testing and debugging, usage of fft_scalar or
cft_sp drivers can be selected, for the time being, defining or undefining the
__FFT_MODULE_DRV macro in the cft3.f90 and cft3s.f90 files.
fft_scatter has been moved to Module/fft_base, file PW/fft_scatter.f90
is still there for testing and debugging
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@170 c92efa57-630b-4861-b058-cf58834340f0
I've added a new module, fft_types, containing
a structure for the fft data layout description, this is
common to all cades and independent to a particular grid.
This data structure will be used in few general high level fft drivers.
Another module, fft_base, contains the scatter algorithms,
and low level fft auxiliary functions.
Test with the new data structure are being done with CP and FPMD.
Yet another module, fft_scalar (not yet in the repository),
will contain the scalar wrapper to the machine specific ffts
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@149 c92efa57-630b-4861-b058-cf58834340f0
using, when available, fast system library (like mass)
- new module stick_base, that will contain common subroutines
to compute stick distributions
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@124 c92efa57-630b-4861-b058-cf58834340f0
- Some common parameters that were defined in different places for different codes,
has been move to Modules/parameters
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@106 c92efa57-630b-4861-b058-cf58834340f0
- some new pseudo
- some new cp_examples
- NEW shared module constants, this is the merge of FPMD and PW constants module
- NEW fpmd2upf pseudo converter (from fpmd format to upf )
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@22 c92efa57-630b-4861-b058-cf58834340f0
cavazzon