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espresso_5.0.orig-TDDFPT.tar.gz

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/TDDFPT/Examples/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
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/TDDFPT/README

Time Dependent Density Functional Perturbation Theory (TDDFPT)

-------------------------------------------------------------------------------
TD-DFPT developers would be grateful if any scientific work done with TD-DFPT
contained a reference to one of the following reference papers:

turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-depe
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/TDDFPT/Doc/TODO

1) Planned optimizations
1.1 revc0 each other band is not used in gamma point case
2) Planned feature enhancements in order
2.1 TG-FFT
2.2 PAW
2.3 Spin
3) Known bugs
3.1 Unsupported features from PWSCF XML file are still to be added as a halting error.


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