CP2K Open Source Molecular Dynamics

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<graphviz dot> digraph qs_energies { 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];

}

{

rank=same;
if_lsscf [shape=diamond, label="LS_SCF?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html"];
lsscf [label="CALL ls_scf()"];
if_lsscf -> lsscf [label="yes", minlen=1.5];

}

{ rank=same;

if_almo [shape=diamond, label="ALMO_SCF?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/ALMO_SCF.html"];
almoscf [label="CALL almo_entry_scf()"];
if_almo -> almoscf [label="yes", minlen=1.5];

}

scf[label=“CALL scf()”];

start → if_rtp; if_rtp → init [label=“no”]; init → if_lsscf; if_lsscf → if_almo → scf [label=“no”];

#! Compute MP2 energy #CALL qs_energies_mp2(qs_env, calc_forces, error=error) #! if calculate forces, time to compute the w matrix #CALL qs_energies_compute_matrix_w(qs_env,calc_forces,error=error) #END IF #IF (PRESENT(consistent_energies)) THEN #IF (consistent_energies) THEN #CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=.TRUE., error=error) #! add MP2 energy if necessary #IF(ASSOCIATED(qs_env%mp2_env)) THEN #energy%total = energy%total + energy%mp2 #END IF #END IF #END IF #CALL qs_energies_properties(qs_env,error=error)

} </graphviz>