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
wrapper and functions to allow the input of atomic coordinates.
The author of the parser is Vincenzo Lo Cicero who I wish to thank.
PLEASE READ THIS PARAGRAPH:
fortran strings and c strings are different in very subtle ways, thus I am
far from sure that it will work with all compiler. Please try this patch
on you system and report to me if it's giving strange problems!
The parser understands only +, -, *, / and ^ (power), which is more than
enough for out purposes.
At the moment a single card must not contain spaces, e.g. the following line
is correct:
Si 1/4 1/4 1/4
while the following would return an error:
Si 1 / 4 1 / 4 1 / 4
this can be improved, but I have not time now.
Additional colums are NOT parsed.
LICENCE:
The parser is copyrighted by Vincenzo Lo Cicero, originally released
under the GPL v3 licence has been relicenced under the GPL v2 in order
to be included in the Quantum-ESPRESSO code.
The author permission has been expressed in the following way by email:
``Per me va bene. Potete includere il codice nel vostro
software sotto licenza GPLv2.''
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5040 c92efa57-630b-4861-b058-cf58834340f0
version number added to the file, so that we have a way to deal with
incompatible changes in the future; miscellaneous tags put into a
CONTROL files; field IONS made uniform with the rest of the file;
rationalization of the names of tag STARTING_MAG (now MAGNETIZATION_INIT),
uniform tag structure (as for IONS above). Some of these changes are
incompatible with the previous format, but it will still possible to
read files from previous versions, though. Only third-party software
reading the qexml format may be affected, but it is unlikely that there
is any (in addition to those by AF)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4774 c92efa57-630b-4861-b058-cf58834340f0
re-aligned configure and configure.ac
fixed minor format glitches signaled by g95
added __XLF preprocessing option
updated documentation and Make.*, removed obsolete Make.ibm*
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3374 c92efa57-630b-4861-b058-cf58834340f0
- further changes to support image parallelization in CP
- bug fix in XML save file for wave functions / charge density / pools .
In siple case and combinations of procs and polls now it seem to work.
More testing is required
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2963 c92efa57-630b-4861-b058-cf58834340f0
- add check on end-of-file when reading k-points. A mistake in the
specification of k-points could lead to a strange crash with no
apparent reason
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2756 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
The charge is renormalized at nelec after it has been generated from atomic
densities. It is also renormalized to nelec after the extrapolation procedure.
Added a further check in electrons. rho2zeta modified so that the forward and
backward procedure are exactly one the opposite of the other. Fixed a bug in
update_pot : the wavefinctions were not extrapolated in parallel runs.
Global cleanup of these routines: level 1 blas removed. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1519 c92efa57-630b-4861-b058-cf58834340f0
- NEB: 1) units for activation energy and errors are printed in the output file
2) elastic constants are automatically rescaled so that "spring"-forces have the
same magnitude as "external-potential"-forces: this permits a larger time step
in NEB optimizations (the default will be changed later)
3) fixed a bug in the way istep and istep_neb were set
- parser: the subroutine delete_if_present has a logical optional input argument to require a
warning message when a file is removed
- check_stop: the function check_stop_now has an option input argument to assign an output unit
different from stdout
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@753 c92efa57-630b-4861-b058-cf58834340f0
Molecular Dynamics based algorithm partially rewritten:
both standard and damped MD are performed with the velocity Verlet
scheme (with or without constrains).
Renata's subroutines are used only in the framework of variable
cell.
constrain.f90 file is no longer needed: cnstrains are set in the
input file (see CONSTRAINTS CARD) with the same input format used
in FPMD. An arbitrary number of constrains can be set.
In the case of constrained relaxation the damped MD
algorithm is used instead of BFGS.
When restart_mode = "from_scratch" many reastr files are removed
from the scratch directory.
Several other modifications here and there. (C.S.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@675 c92efa57-630b-4861-b058-cf58834340f0
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
giannozz