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
Added The Broyden acceleration scheme for path optimisations (not yet tested).
Finite temperature string dynamics (langevin dynamics) fully implemented (for the moment only in pwscf).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1603 c92efa57-630b-4861-b058-cf58834340f0
1) f_defs.h for definitions to be included in FORTRAN files ONLY
2) c_defs.h for definitions to be included in C files ONLY
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 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
NEB/ removed from makedeps.sh
plotrho: added possibility to have contour lines of various type
A few undefined variables defined (again)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@465 c92efa57-630b-4861-b058-cf58834340f0
A linear scaling BFGS minimization algorithm has been implemented too.
The two test cases of example3 are optimized with a performance comparable to
the old BFGS, but in other systems where old BFGS fails the new implementation
has given good results. On the side of linear scaling algorithm much has still
to be done.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@436 c92efa57-630b-4861-b058-cf58834340f0
from bfgs stuff.
The new implementation of bfgs now seems to work reasonably good. It can be tested using
the pwneb.x program with exactly the same input file needed by pw.x for a bfgs relaxation.
pw.x still uses the old bfgs implementation (useful for comparison).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@435 c92efa57-630b-4861-b058-cf58834340f0
fabrizio22