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
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file
From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 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
giannozz