mirror of https://gitlab.com/QEF/q-e.git
f10901cc4a
illogical place: module "klist" containing information on k-points. Number of plane waves npw_k merged into pre-existing variable ngk. Important notes: - in PWscf only the real-space calculation of <beta|psi> used those variables. It should still work but I haven't tested it - in all other QE packages, only TDDFPT was using those variables. I made them pointing to the new ones. It seems to work, but please check - any other code using those variables should be updated accordingly - the file with indices (unit iunigk) is still written and it is still used, but it is going to disappear soon: there is no longer any valid reason not to store indices in memory git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12101 c92efa57-630b-4861-b058-cf58834340f0 |
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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-dependent density-functional perturbation theory Original Research Article Author(s): Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni Computer Physics Communications, In Press, Accepted Manuscript, Available online 29 April 2011 Turbo charging time-dependent density-functional theory with Lanczos chains Author(s): Rocca D, Gebauer R, Saad Y, et al. Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 15 Article Number: 154105 Published: APR 21 2008 Ultrasoft pseudopotentials in time-dependent density-functional theory Author(s): Walker B, Gebauer R Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 16 Article Number: 164106 Published: OCT 28 2007 Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy Author(s): Walker B, Saitta AM, Gebauer R, et al. Source: PHYSICAL REVIEW LETTERS Volume: 96 Issue: 11 Article Number: 113001 Published: MAR 24 2006 Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory Author(s): I. Timrov, N. Vast, R. Gebauer, and S. Baroni Source: PHYSICAL REVIEW B Volume: 88 Article Number: 064301 Published: AUG 2 2013 turboEELS - A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory Author(s): I. Timrov, N. Vast, R. Gebauer, and S. Baroni Source: Computer Physics Communications, Volume: 196, Article Number: 460 Published: 4 JUNE 2015 ------------------------------------------------------------------------------- This module uses subroutines from PW and PH along with the general infrasturcture provided by Quantum Espresso. The directory TDDFPT must reside immediately under the espresso directory for Makefiles to work. Standart compilation: Run "make tddfpt" in espresso directory where TDDFPT is a subdirectory Directory Structure: bin : The tddfpt related binaries src : The source files Doc : The manual Examples : Examples and tests. If you run make under this subdirectory a full test is initiated (requires tddfpt to be compiled first). You can also perform a shorter test by "make small_test". Each example has its own seperate Makefile. Please refer to the README under this subdirectory for further information. tools : Various tools: 1) The postprocessing code for calculating absorption spectrum and polarizabilities. 2) A script to recover reduced liouvillian in a format comprehensible to postprocessing code from the stdout.