cp2k_shell Module Reference

Interactive shell of CP2K. More...

Functions/Subroutines
subroutine, public	launch_cp2k_shell (input_declaration)
	Launch the interactive CP2K shell. More...

Detailed Description

Interactive shell of CP2K.

Note

sample of a simple runner that uses the f77_interface it can be used to connect c programs, communicating through std-in/ std-out

positions are in angstrom, energies in evolt

commands: load filename: loads the filename, returns the env_id, or -1 in case of error natom [env_id]: returns the number of atoms in the environment env_id (defaults to the last loaded) setpos [env_id]: sets the positions of the atoms, should be followed by natom*3 (on a line) and then all the positions [angstrom] getpos [env_id]: gets the positions of the atoms, returns natom*3 (on a line) and then all the positions [angstrom] calcE [env_id]: calculate the energy and returns it (in eV) calcEF [env_id]: calculate the energy and forces and returns it, first the energy on a line (in eV), then the natom*3 (on a line) and finally all the values (in eV/angstrom)

History

2019: Complete refactoring (Ole Schuett)

Author

Fawzi Mohamed

Function/Subroutine Documentation

launch_cp2k_shell()

subroutine, public cp2k_shell::launch_cp2k_shell

(

type(section_type), pointer

input_declaration

)

Launch the interactive CP2K shell.

Parameters

input_declaration

...

Definition at line 91 of file cp2k_shell.F.

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