https://www.cp2k.org/ 2026-05-06T21:06:14+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/code:force_env_calc_energy_force?rev=1598004913&do=diff <graphviz dot> digraph cp2k { start [shape=ellipse, label=“force_env_calc_energy_force()”]; method [shape=diamond, label=“METHOD?”, URL=“<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html#desc_METHOD>”]; start -> method; node [shape=box]; EIP [tooltip=“Empirical Interatomic Potential”]; FIST [tooltip= text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/code:ls_scf_initial_guess?rev=1598004913&do=diff <graphviz dot> digraph ls_scf_initial_guess { start [shape=ellipse, label=“ls_scf_initial_guess()”, width=1]; node [shape=box, width=3.5]; { rank=same; if_hist [shape=diamond, label="Has prev. DM?"]; do_aspc [label="Extrapolate DM with ASPC", width=4, URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#list_EXTRAPOLATION_ORDER"]; if_hist -> do_aspc [label="yes", minlen=1.5]; text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/code:ls_scf?rev=1598004913&do=diff <graphviz dot> digraph ls_scf { splines="ortho"; start [shape=ellipse, label=“ls_scf()”, width=1]; node [shape=box, width=4]; do_init [label=“CALL ls_scf_init_scf()”, URL=“<http://cp2k.org/code:ls_scf_initial_guess>”]; start -> do_init; do_qs_to_ls[label=“CALL matrix_qs_to_ls() text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/code:qs_energies?rev=1598004913&do=diff <graphviz dot> digraph qs_energies { splines=“ortho”; start [shape=ellipse, label=“qs_energies()”]; node [shape=box, width=3]; init[label=“CALL qs_energies_init()”]; { rank=same; if_rtp [shape=diamond, label="RTP?"]; rtp [label="CALL qs_energies_rtp()"]; if_rtp -> rtp [label="yes", minlen=1.5]; text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/code:qs_forces?rev=1598004913&do=diff <graphviz dot> digraph qs_forces { #splines=“ortho”; node [shape=box, width=4]; start [shape=ellipse, label=“qs_forces()”, width=1]; zero[label=“CALL zero_qs_force()”]; start -> zero; qs_energies[label=“CALL qs_energies(calc_forces=TRUE) text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/code:run_swarm?rev=1598004913&do=diff <graphviz dot> digraph swarm { start [shape=ellipse, label="run_swarm()"]; split_comm[shape=box, label="Split MPI-communicator\ninto a master rank\nand multiple worker groups."]; if_master [shape=diamond, label="Master rank?"]; start -> split_comm -> if_master; text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/code:start?rev=1598004913&do=diff Flow Chart of CP2K <graphviz dot> digraph cp2k { node [shape=box];prog [shape=diamond, label="PROGRAM_NAME ?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_PROGRAM_NAME"]; Start [shape=ellipse]; Start -> prog;prog -> ATOM; prog -> MC_ANALYSIS; prog -> OPTIMIZE_BASIS; prog -> OPTIMIZE_INPUT; prog -> CP2K; prog -> SWARM; SWARM[URL="http://cp2k.org/code:run_swarm"]; prog -> TEST; prog -> TMC; prog -> FARMING; FARMING -> Start [constraint = false];