quantum-espresso

History

obm 3ec28c1a27 Some more bug fixes to TDDFPT and projection algorithm. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6490 c92efa57-630b-4861-b058-cf58834340f0		2010-03-15 10:44:08 +00:00
..
Examples	TDDFPT Tests Bugfixes	2010-02-18 09:31:01 +00:00
src	Some more bug fixes to TDDFPT and projection algorithm.	2010-03-15 10:44:08 +00:00
tools	A simple approximation to display possible occupancies. This is the first iteration.	2010-03-12 13:18:41 +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	Some README files as suggested by Layla	2010-02-10 13:53:10 +00:00

README

Time Dependent Density Functional Perturbation Theory (TDDFPT)

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.