(seems to me a more appropriate place tahn Modules/). Minor cleanup: two
variables, one for CP and one for PW, with the same meaning and equally
misleading names (atomic_positions and tau_units) merged into one with
a more descriptive name (tau_format)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6165 c92efa57-630b-4861-b058-cf58834340f0
CMPLX is explicitly typed, blas/lapack are lowercase (consistently with
the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5789 c92efa57-630b-4861-b058-cf58834340f0
Please do not re-introduce old-style syntax. A uniform syntax allows
if the need arises to change the precision in less than no time.
Courtesy of Pascal Thibeaudeau. Modules/ directory only.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3964 c92efa57-630b-4861-b058-cf58834340f0
- correct an unquoted string (iosys) in PW/input.f90:483
(this was the cause of tonight compilation failere)
- correct a few incorrect format strings
- make more use of the constants module and thus
provide more consistent units. NOTE, this has some
numerical changes in the outputs, as in some places
rather low precision and inconsistent numbers were
used for unit conversion.
- convert all(?) single precision constants to double
using the attached little perl program.
exceptions: efermi.f90 (as it is supposed to be rewritten
anyways), plotbands.f90 (it uses single precision everywhere,
which may result in saving a significant amount of memory,
so i converted the two double precision constants to single).
Unused routine 'set_fft_grid' removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3602 c92efa57-630b-4861-b058-cf58834340f0
variables and then in scaled variable. Now the scaled
center of mass is stored in variable "cdms".
This patch affect only the standard output.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2520 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
This patch adds "massive" Nose-Hoover chains for ions (i.e. each ion
can have a separate NH chain attached to it)
Some fixes are still needed in different places:
-the information on the number of NH chains [nhpdim] needs to be
saved and read from the restart file (not done now)
-the NH velocities also need to be all saved [nhpdim*nhpcl]
-an input option needs to be added to zero out the NH velocities during
a restart in order to permit "on the fly" thermostat changes
-deallocation of the module variables gives glibc error with IFC 8.0 & 8.1 in
cpr.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1998 c92efa57-630b-4861-b058-cf58834340f0
be able to print atoms in the input order with atomic labels (and not
sorted). Subroutine print_pos_in needs to be uncommented in cpr.f90, for
now it is not activated in order to double check possible compatibility
issues with other codes. When activated, the file *.pos will have positions
in angstroms readable by any XYZ reader.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1967 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
- input pressure in GPa ( both code )
- Output stress in GPa ( both code )
- Output layout made more similar:
energies, positions, forces, cell
displayed in the same way
- Zero velocities after a restart implemented in CP
- Nose and damped dynamics for cell implemented
in FPMD like in CP
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1260 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
- simplified ionic positions management in FPMD ( many staff moved to
Modules/ions_base.f90
- sort_gvec.f90 ( a part of ggen common to FPMD and CP )
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@794 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
I do not include NEB dynamics modules in this version,
because I want to wait for common neb modules,
to be built as soon as this version has been released
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@617 c92efa57-630b-4861-b058-cf58834340f0
dceresoli