1) in my opinion, the Andersen thermostat was not doing what it was
supposed to do. Not sre now it does it, though.
2) the code now performs as many dynamics steps as required in input,
even when restarting from a previous run.
3) Random number generator further randomized to prevent repeating the
same "random" configuration
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7824 c92efa57-630b-4861-b058-cf58834340f0
error when debug is on). I guess it was for a check. I replaced it with a very
large value, that should make visible trouble in case of improper usage.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7294 c92efa57-630b-4861-b058-cf58834340f0
routines that find the symmetry of a system, are in module symm_base;
module symme contains only routines for symmetrization of the various
quantities.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6403 c92efa57-630b-4861-b058-cf58834340f0
coordinats in a relax calculation. I followed Tone's suggestion. The
delimiters for the final set of cordinates are just one of the possible
choiceis and can be easily changed in output_tau.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6036 c92efa57-630b-4861-b058-cf58834340f0
removed, a few REAL transformed into DBLE. Note that my previos statement
about REAL is overblown: REAl(C) is perfectly safe if C is a double precision
complex number. All changes should be safe.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5793 c92efa57-630b-4861-b058-cf58834340f0
variable "noinv" (previously defined but unused) disables the usage of
time reversal (q => -q) symmetry in k-point generation. Several changes
here and there to symmetry routines. Beware unexpected side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4735 c92efa57-630b-4861-b058-cf58834340f0
becsum is now saved on file, to allow restart with PAW; it still needs some testing.
As a consequence read/write of lda+U ns coeffs have been unified with becsum and rho.
Subroutines read_rho and write_rho from "io_rho_xml.f90" are now managed by an interface:
if param #1 is rho(nrxx,nspin) it will call the old subrt; if param #1 is of scf_type
it will save becsum and ns too in separate files (xml is not used, but can be added
easily now).
Fixed uninitialized variable in dynamics_module caused crashes in parallel MD.
Added error handling in paw part of read_upf.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4683 c92efa57-630b-4861-b058-cf58834340f0
Apparently the reason is insufficient stack size, but it may not be sufficient
to use command "limits" o "ulimit", because the stack size seems to be reset
either by queueing systems or by the code itself. A C routine that removes
stack limits has been added and is called at the beginning of the run.
Fixed format error in printout of parameters for Berendsen thermostat (Eduardo)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3954 c92efa57-630b-4861-b058-cf58834340f0
kinds of rescaling. The plain 'rescaling' is performed whenever the
difference between the actual and target T exceeds a given value (tolp).
This is the same for all cases: CP and PW, both fixed- and variable-cell
MD. The previous rescalings of PW get different names:
rescale-v, rescale-T, reduce-T (suggestions for better names are welcome).
The usage of 'tolp' in variable-cell MD is changed and aligned to the
definition used in fixed-cell MD and in CP. Documentation corrected and
updated. Note that the 'langevin' thermostat mentioned in the code is
still undocumented and maybe not implemented.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3837 c92efa57-630b-4861-b058-cf58834340f0
Berendsen et al (see Eq. 7.59 of Allen-Tildesley):
ion_temperature='berendsen' + yet another input parameter t_rise (in ps)
Fixed (I think) another case of rescaling (delta T > 0)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3828 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
energy and free-energy calculations): now it works for local file-systems also.
Variables names conflicting with fortran keywords (target) have been changed.
Clean-up of meta-dynamics code.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3592 c92efa57-630b-4861-b058-cf58834340f0
the extrapolation of the charge) in the restart procedure of a MD run.
Added a control flag in the restart file used to verify if the file contains
consistent information that can be used for post-processing.
Cleanup of unused features and variables.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3163 c92efa57-630b-4861-b058-cf58834340f0
(he claims it is more tested); documentation updated (sort of)
- routines find_free_unit, delete_if_present, moved from 'parser'
to 'io_files' (it is a more natural place)
- routines int_to_char moved from 'parser' to flib/ (it is quite
unrelated with the rest of the module)
- routine trimcheck moved from flib/ to 'io_files' (more natural place)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2753 c92efa57-630b-4861-b058-cf58834340f0
an index). Removed the two cases constrained_verlet and constrained_damp: a constrained
dynamics is automatically done if the CONSTRAINTS card is present. Added a keyword to
monitor the value of the constraints during the simulation. In this case the constraints are
not imposed.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2740 c92efa57-630b-4861-b058-cf58834340f0
giannozz