On Feb 26, 2009, at 2:00 PM, Paolo Giannozzi wrote: > > On Feb 26, 2009, at 13:16 , Li Zhu wrote: > >> Who can help me to get the Hamiltonian matrix in pwscf ? > > there is no such thing as "the Hamiltonian matrix" in pwscf. > The operator H is defined via its action on a vector \psi: > see routine "h_psi"
this being said, you can still calculate matrix elements if you really want to. h_psi calculates (guess what?) H*psi, say psi' if you want to calculate the matrix element: <phi | H | psi>, just calculate <phi|psi'> Stefano --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090226/eb3198a9/attachment.htm
