quantum-espresso/TDDFPT/Examples

Time Dependent Density Functional Perturbation Theory (TDDFPT)

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

"make clean" resets the tests.

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

Examples: 

turbo_lanczos.x :

CH4:          Tests norm-conserving (NC) PP implementation
SiH4:         Tests ultrasoft (US) PP implementation
Benzene:      Tests US PP implementation
CH4-PR:       Tests charge response Lanczos algorithm
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)
CH4-TDHF:     Tests time-dependent Hartree-Fock (TDHF)
CH4-PBE0:     Tests TDHF
CH4-ECUTFOCK: Tests TDHF with the reduced cutoff for EXX.


tools:    Tools to compare data.

turbo_davidson.x :

CH4-DAV:         Tests NC PP implementation of the Davidson algorithm
Benzene-DAV:     Tests US PP implementation of the Davidson algorithm
CH4-DAV-B3LYP:   Tests NC PP implementation of the Davidson algorithm
                 using B3LYP hybrid functional
CH4-DAV-ENVIRON: Tests NC PP implementation of the Davidson algorithm
                 and the Environ module (implicit solvent)
H2O-PLOTRHO:     Tests charge response Davidson algorithm 

turbo_eels.x :

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