mirror of https://gitlab.com/QEF/q-e.git
21fe34060c
Currently the interpolation table for USPP Q functions computes q_i=Q(|G_i|) on a grid of equally spaced |G_i| ***in units of 2\pi/a0***. As a consequence, the number of points of the grid for a given cutoff depends upon the size of the cell (noticed by Anton Kozhevnikov). This does not make sense: the Q functions are atomic-like quantities and the maximum |G| depends upon the cutoff. I moved the interpolation table from 2\pi/a0 units to atomic units, as it is done everywhere else in QE. I am less and less convinced that storing k-points and G-vectors in 2\pi/a0 units is a good idea, by the way. BEWARE: this patch changes the behavior of routines init_us_1 and qvan2, has the potential to break external codes that use QE routines. |
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README
###Time Dependent Density Functional Perturbation Theory (TDDFPT) TDDFPT developers would be grateful if any scientific work done with TDDFPT contained a reference to one of the following reference papers: ---------------------------------------------------------------------------------------------------------- Absorption spectroscopy: turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory Original Research Article Authors: Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni Source: Computer Physics Communications Volume: 182 Article Number: 1744 Published: APR 2011 turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory Authors: X. Ge, S. J. Binnie, D. Rocca, R. Gebauer, and S. Baroni Source: Computer Physics Communications Volume: 185 Article Number: 2080 Published: MAR 2014 Turbo charging time-dependent density-functional theory with Lanczos chains Authors: D. Rocca, R. Gebauer, Y. Saad, and S. Baroni Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Article Number: 154105 Published: APR 2008 Ultrasoft pseudopotentials in time-dependent density-functional theory Authors: B. Walker, and R. Gebauer Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Article Number: 164106 Published: OCT 2007 Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy Authors: B. Walker, A. M. Saitta, R. Gebauer, and S. Baroni Source: PHYSICAL REVIEW LETTERS Volume: 96 Article Number: 113001 Published: MAR 2006 Book: Fundamentals of Time-Dependent Density Functional Theory, M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, and A. Rubio, Lecture Notes in Physics, Springer-Verlag, Berlin Heidelbnerg, volume 837, 2012. Chapter 19: The Liouville-Lanczos Approach to Time-Dependent Density-Functional (Perturbation) Theory, Authors: S. Baroni and R. Gebauer Self-consistent continuum solvation for optical absorption of complex molecular systems in solution Authors: I. Timrov, O. Andreussi, A. Biancardi, N. Marzari, and S. Baroni Source: JOURNAL OF CHEMICAL PHYSICS Volume: 142 Article Number: 034111 Published: JAN 2015 ------------------------------------------------------------------------------------------------------------ Electron energy loss spectroscopy (EELS): Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory Authors: I. Timrov, N. Vast, R. Gebauer, and S. Baroni Source: PHYSICAL REVIEW B Volume: 88 Article Number: 064301 Published: AUG 2 2013 See also: PHYSICAL REVIEW B 91, 139901(E) (2015) 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 Authors: I. Timrov, N. Vast, R. Gebauer, and S. Baroni Source: Computer Physics Communications Volume: 196 Article Number: 460 Published: 4 JUNE 2015 Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV Authors: I. Timrov, M. Markov, T. Gorni, M. Raynaud, O. Motornyi, R. Gebauer, S. Baroni, and N. Vast Source: PHYSICAL REVIEW B 95, 094301 (2017) ------------------------------------------------------------------------------------------------------------- This module uses subroutines from PW, Modules and LR_Modules 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. Each example has its own seperate Makefile. Refer to the README under this subdirectory for further information. tools : Various tools: 1) The postprocessing code for calculating absorption spectrum and EELS. 2) A script to recover reduced liouvillian in a format comprehensible to postprocessing code from the stdout.