On Thu, Sep 17, 2020 at 3:36 PM Paolo Giannozzi <[email protected]> wrote: > > Some time ago I wrote the attached piece of code that produces a simple > readable output.
I excerpted some notes from http://electron6.phys.utk.edu/phys250/modules/module%202/interpretation.htm, as shown below: The wave function has no direct physical meaning. It is just one way of storing information. It stores all the information available to the observer about the system. To make predictions about the outcome of all measurements, at any time, one has to "do" something to the wave function to extract information. One has to perform some mathematical operation on it, such a squaring it, multiplying it by a constant, differentiating it, etc. One has to operate on the wave function with some operator. (The operator is a specific instruction or set of instructions.) Every observable is associated with its own operator. So I still can't figure it out what's the point of extracting wavefunctions directly. Regards, HY > Add it somewhere (for instance, at the end of PW/src/punch.f90) and add a line > CALL simple_output () > in some suitable place, such as e.g. after the line > CALL punch ('all') > in PW/src/run_pwscf.f90. Don't even think to use it for anything more complex > than simple crystals.You may also add a second line > CALL simple_test () > that reads what has been written, fills the hamiltonian matrix, diagonalizes > it, and goes out of memory for anything more complex than simple crystals. > It was working last time I used it, no warranty that it will work for you. > > Paolo > > On Thu, Sep 17, 2020 at 8:32 AM Andrew Xu <[email protected]> wrote: >> >> Dear users, >> >> I'm trying to extract the wavefunctions in QE after running pw.x, preferably >> in non-binary format. In versions less than 6, these two links give me what >> I want >> (https://pw-forum.pwscf.narkive.com/UnDfSmzu/how-to-use-the-wave-functions, >> https://lists.quantum-espresso.org/pipermail/users/2011-June/020897.html); >> how can I do a similar thing for QE version 6? >> >> In particular (I'm using QE 6.3), I noticed the QExml_example in >> ~espresso/PP/ is missing in QE version 6, and when I do make qexml.x in >> ~espresso/PP/, I get errors. There's a qexml.f90 in Modules, but doing make >> qexml.f90, make qexml.o, make qexml_module.mod don't do anything. >> >> Best, >> Andy >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Hongyi Zhao <[email protected]> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
