mirror of https://gitlab.com/QEF/q-e.git
4636bca635
KS_Solvers/CG, KS_Solvers/Davidson, KS_Solvers/Davidson_RCI. Two are currently used by QE, the third one implements the Davidson diagonalization within the Reverse Communication Interface paradigm, courtesy of Micael Oliveira. KS_Solvers routines depend only on lower level libraries, notably UtilXlib, LAXlib, (SCA)LAPACK, and BLAS. reorganization can be improved. For instance some duplicated routines like cdiaghg and rdiaghg could/should be moved in LAXlib. This could reduce the need to include KS_Solvers directories in the link step of many codes. Minimal changes to calling sequence have been made, essentially just adding h_psi,s_psi,g_psi and h_1psi,s_1psi routines names as arguments (with a specific calling sequence ihardcode inside the routines that agree with PWSCF one). This could be avoided adopting the RCI paradigm. Compiled in serial and parallel, 177/182 pw tests passed (3 that were failing even before on my laptop pw-berry, pw-langevin, pw-pawatom + 2 unknown==not tested), 12 /17 cp tests passed (some o2-us-para-pbe-X fail but the same was for the original version) I assume the modified calling procedure is working and the problem lies somewhere else. Randomly tested some examples in pw, ph, pwcond and it seams to work. Please report any problem. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13644 c92efa57-630b-4861-b058-cf58834340f0 |
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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.