Singlepoint

The single point task performs a sole energy and force evaluation given a posinp.yaml atomic structure file without changing the atomic positions. This task is especially useful to establish a simple interface between an external sampling code and FLAME, which require energy/force evaluation given a atomic structure file. A prominent example for such an application is the computation of force sets of displaced supercell structures in phonon calculations, e.g., using Phonopy or ShengBTE. Further, this task allows to use a potential implemented in the FLAME code as a black-box engine, either by directly linking to the flame library, or by using the socket i-Pi interface [24].

single_point parameters

print_force: (logical) The forces will be written into a separate output file if set to True.

default: False

format: (string) Fortran format string used to print the forces.

default: No default value.

usesocket: (logical) Activates the communication scheme over unix or TCP sockets. The i-Pi protocol is used. Note: the server side of the socket communication has to be initialized first before FLAME can connect to the socket. A posinp.yaml must be provided that coincides in terms of composition and ordering of the elements with the system run at the i-Pi host.

default: False

sockinet: (integer) Selects Unix socket or internet (TCP) socket.

default: 0

options:

0: Unix socket

1: internet (TCP) socket

sockport: (integer) Socket port number.

default: 0

sockhost: (string) Socket address. If sockinet is 0, a string with the sockhost name will be created in a temporary directory. Otherwise, a valid IP address must be provided (127.0.0.1 for localhost).

default: 0