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sbinnie 3ae08d89ae Improving code readability: Removed some of the more verbose output options from TDDFPT code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7739 c92efa57-630b-4861-b058-cf58834340f0
 		2011-05-03 14:52:33 +00:00
..
Doc Text files explaining the input parameters 2011-03-11 13:14:27 +00:00
Examples 1)XLF compiler handling write statement in an unexpected problem fixed (again, 2011-01-07 12:56:45 +00:00
src Improving code readability: Removed some of the more verbose output options from TDDFPT code. 2011-05-03 14:52:33 +00:00
tools Improving code readability: ran src-normal on the TDDFPT src. 2011-05-03 13:47:30 +00:00
.dependencies This is the merge with the main qe tree 2009-09-18 10:47:47 +00:00
Makefile Main Makefile now checks whether the empty bin directory as dictated by the module framework is 2010-03-01 15:04:09 +00:00
README add reference articles to TD-DFPT README. To be checked by TDDFPT developers. 2011-03-28 12:46:22 +00:00

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:

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
-------------------------------------------------------------------------------

Version BETA 1 (02/2010)

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.