scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/examples/cluster_example/reference
History
degironc ea12898a5d first implementation of Martyna-Tuckerman method to decouple periodic 
images in a cluster calculation.  Still to be tested in parallel, it
 has been tested for Gamma vs 0 0 0 and for nspin=1 and 2. Forces seem
 to be ok. In the few cases considere there is no significant increase
 of workload with respect to the periodic calculation.

 plot_io.f90 moved from PP to flib because it may be needed
 in PW/martyna_tuckeman.f90 for debugging and in this way circular
 references are avoided. It only USE low-level modules like io_global,
 kinds, and constants so it should be ok.

 Module ws_base.f90 added in Modules. It deals with basic operations
 associated to Wigner-Seitz cell. The implementation should be general;
 it has been tested for SC and FCC only.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5911 c92efa57-630b-4861-b058-cf58834340f0
 		2009-09-09 12:59:40 +00:00
..
h2o.eigenvalues first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
h2o.in first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
h2o.out-12 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
h2o.out-16 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
h2o.out-20 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
h2o.out-24 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
n.eigenvalues first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
n.in first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
n.out-12 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
n.out-16 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
n.out-20 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
n.out-24 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
nh4+.eigenvalues first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
nh4+.in first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
nh4+.out-12 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
nh4+.out-16 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
nh4+.out-20 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
nh4+.out-24 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00