This is a real-time TDDFT code for quantum-Espresso. Authors: * Xiaofeng Qian intergrator, CGS routine, operators * Davide Ceresoli QE integration Contact: * Davide Ceresoli <dceresoli@gmail.com> Build instructions: =================== 1) Configure and compile Quantum-Espresso in the usual way. Supported version are '5.0.2' and the current SVN version. 2) Download from SVN. You can build CE-TDDFT outside the Quantum-Espresso folder. svn checkout http://ce-tddft.googlecode.com/svn/trunk/ ce-tddft 3) Build CE-TDDFT: cd ce-tddft ./configure --with-qe-source=<quantum espresso folder containing make.sys> (for example: ./configure --with-qe-source=$HOME/Codes/espresso-5.0.2) make 4) CE-TDDFT will be built according to the options and libraries specified in make.sys and the tddft.x executable will be places in the bin folder. TODO: ===== - NL-terms in circular dichroism - restart/checkpointing - in-memory evolution for molecules - projection over AO's - integrators: taylor-n, cranck-nichoson-2 - spin-orbit - periodic crystals