quantum-espresso

History

sbinnie 0f0bb8beeb Fixed recently introduced bug in the TDDFPT/Example output checking script. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8812 c92efa57-630b-4861-b058-cf58834340f0		2012-03-22 16:26:25 +00:00
..
Benzene	Reference output for the TDDFPT examples regenerated due to numerical differences introduced in commit 8361.	2012-01-13 16:30:22 +00:00
CH4	Reference output for the TDDFPT examples regenerated due to numerical differences introduced in commit 8361.	2012-01-13 16:30:22 +00:00
CH4-BOND	An additional example for TDDFPT. Analysis of softening in a set of degenerate bonds.	2012-02-21 13:03:32 +00:00
CH4-PR	Reference output for the TDDFPT examples regenerated due to numerical differences introduced in commit 8361.	2012-01-13 16:30:22 +00:00
SiH4	Reference output for the TDDFPT examples regenerated due to numerical differences introduced in commit 8361.	2012-01-13 16:30:22 +00:00
pseudo	Examples bug fix	2009-11-24 16:11:27 +00:00
tools	Fixed recently introduced bug in the TDDFPT/Example output checking script.	2012-03-22 16:26:25 +00:00
Makefile	An additional example for TDDFPT. Analysis of softening in a set of degenerate bonds.	2012-02-21 13:03:32 +00:00
README	An additional example for TDDFPT. Analysis of softening in a set of degenerate bonds.	2012-02-21 13:03:32 +00:00
make.sys	An additional example for TDDFPT. Analysis of softening in a set of degenerate bonds.	2012-02-21 13:03:32 +00:00

README

Time Dependent Density Functional Perturbation Theory (TDDFPT)

To run all examples do "make normal_test" 

"make clean" resets the tests 

"make small_test" runs a short test, useful for checking compilation

each example can be run separately by running "make" in its designated directory

make.sys can be edited for parallel executions of tests by editing "RUNNER" variable (i.e. RUNNER=mpirun -np 4)

Examples: 
Benzene: Benzene molecule, Tests the real_space and tqr implementations
CH4: Tests Norm Conserving PP implementation
CH4-PR: Tests charge response algorithm
SiH4: Tests Ultrasoft PP implementation
CH4-BOND: This is an example that shows visual analysis of a softened bond in a set of degenerate bonds. 
tools: Tools to compare data.