[Pw_forum] fix ions during relaxation / compile as a library?
Denis Davydov
davydden at gmail.com
Thu Apr 4 12:04:08 CEST 2013
Dear users,
I have two questions:
1)
I've been studying documentation, in
particular of CP package, but could not find any way to fix
positions of certain (some of all)
ions during relaxation. In other words, exclude those from optimization.
Is it currently possible?
2) is it possible to compile QE as a library (preferably C++) and
then provide an MPI communicator to be used, something like:
MPI_Comm_split(MPI_COMM_WORLD,my_color,0,&comm_qe);
qe = new QE_NS::QE(0,NULL,comm_qe);
qe.run("my_input.txt");
Kind regards,
Denis
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