quantum-espresso

History

timrov 7551661994 Added an example how to use turboDavidson with the Environ module. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11080 c92efa57-630b-4861-b058-cf58834340f0		2014-07-12 12:30:19 +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	Modification required to check_pw.tcl, after the slight change to PWscf output in recent commits. Also an erroneously comitted test output meant the CH4-BOND test was never fully completed (a supplied output was compared to a supplied reference and funnily enough they were always the same...)	2013-02-06 15:20:47 +00:00
CH4-DAV	Correct an error for parallel compiler in the previouse version.	2014-06-17 23:36:41 +00:00
CH4-DAV-ENVIRON	Added an example how to use turboDavidson with the Environ module.	2014-07-12 12:30:19 +00:00
CH4-ECUTFOCK	Merged espresso-BANDS into trunk. All the changes are the introduction of EXX into turboTDDFT. Some files in trunk seemed to have gained erroneous (and blank) svn:merginfo tags. These have been removed.	2013-01-31 16:03:51 +00:00
CH4-ENVIRON	Modified example in TDDFPT when Environ is used	2014-06-04 12:34:49 +00:00
CH4-PBE0	Merged espresso-BANDS into trunk. All the changes are the introduction of EXX into turboTDDFT. Some files in trunk seemed to have gained erroneous (and blank) svn:merginfo tags. These have been removed.	2013-01-31 16:03:51 +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
CH4-TDHF	Merged espresso-BANDS into trunk. All the changes are the introduction of EXX into turboTDDFT. Some files in trunk seemed to have gained erroneous (and blank) svn:merginfo tags. These have been removed.	2013-01-31 16:03:51 +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	Merged espresso-BANDS into trunk. All the changes are the introduction of EXX into turboTDDFT. Some files in trunk seemed to have gained erroneous (and blank) svn:merginfo tags. These have been removed.	2013-01-31 16:03:51 +00:00
tools	Modification required to check_pw.tcl, after the slight change to PWscf output in recent commits. Also an erroneously comitted test output meant the CH4-BOND test was never fully completed (a supplied output was compared to a supplied reference and funnily enough they were always the same...)	2013-02-06 15:20:47 +00:00
Makefile	Merged espresso-BANDS into trunk. All the changes are the introduction of EXX into turboTDDFT. Some files in trunk seemed to have gained erroneous (and blank) svn:merginfo tags. These have been removed.	2013-01-31 16:03:51 +00:00
README	A document about the INPUT of davidson is added.	2013-06-13 11:50:29 +00:00
make.sys	Modified the example for turbo_Davidson of TDDFPT	2014-05-30 15:34:50 +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. 
CH4-DAV: Example of using davidson algorithm