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quantum-espresso/TDDFPT/Examples
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timrov ab338905de TDDFPT: Removing of an obsolete example of Si with USPP. Instead, a new and more demonstrative example of Ag with USPP was already added. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11894 c92efa57-630b-4861-b058-cf58834340f0
 		2015-12-02 11:55:09 +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
EELS-Ag-USPP-GGA Bugs fixes in the turboEELS code of TDDFPT: 2015-11-30 15:38:45 +00:00
EELS-Al-NCPP-LDA Bugs fixes in the turboEELS code of TDDFPT: 2015-11-30 15:38:45 +00:00
EELS-Bi-NCPP-LDA-withSOC Bugs fixes in the turboEELS code of TDDFPT: 2015-11-30 15:38:45 +00:00
EELS-Si-NCPP-LDA Bugs fixes in the turboEELS code of TDDFPT: 2015-11-30 15:38:45 +00:00
H2O-PLOTRHO small fix to the previous update 2014-10-18 15:32:09 +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 Bugs fixes in the turboEELS code of TDDFPT: 2015-11-30 15:38:45 +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 Bugs fixes in the turboEELS code of TDDFPT: 2015-11-30 15:38:45 +00:00
make.sys Bugs fixes in the turboEELS code of TDDFPT: 2015-11-30 15:38:45 +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: 

turbo_lanczos.x :

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. 
CH4-ENVIRON: Example of using the Lanczos algorithm and the Environ module (implicit solvent)
tools:    Tools to compare data.

turbo_davidson.x :

CH4-DAV:  Example of using Davidson algorithm
CH4-DAV-ENVIRON: Example of using Davidson algorithm and the Environ module (implicit solvent)

turbo_eels.x :

EELS-Si-NCPP-LDA: Bulk silicon,  Norm-Conserving PP, LDA XC-functional
EELS-Al-NCPP-LDA: Bulk aluminum, Norm-Conserving PP, LDA XC-functional
EELS-Ag-USPP-GGA: Bulk silver,   Ultrasoft PP,       GGA XC-functional
EELS-Bi-NCPP-LDA-withSOC: Bulk bismuth, Norm-Conserving PP, LDA XC-functional, with spin-orbit coupling