code:qs_forces
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— | code:qs_forces [2015/01/25 14:38] – created oschuett | ||
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+ | < | ||
+ | digraph qs_forces { | ||
+ | # | ||
+ | node [shape=box, width=4]; | ||
+ | start [shape=ellipse, | ||
+ | |||
+ | zero[label=" | ||
+ | start -> zero; | ||
+ | |||
+ | qs_energies[label=" | ||
+ | zero -> qs_energies; | ||
+ | |||
+ | { | ||
+ | rank=same; | ||
+ | if_rtp [shape=diamond, | ||
+ | do_rtp [label=" | ||
+ | if_rtp -> do_rtp [label=" | ||
+ | } | ||
+ | qs_energies-> | ||
+ | |||
+ | { | ||
+ | rank=same; | ||
+ | if_mulliken[shape=diamond, | ||
+ | do_mulliken[label=" | ||
+ | if_mulliken -> do_mulliken [label=" | ||
+ | } | ||
+ | if_rtp -> if_mulliken [label=" | ||
+ | do_rtp -> if_mulliken [weight=0]; | ||
+ | |||
+ | { | ||
+ | rank=same; | ||
+ | if_dft_u[shape=diamond, | ||
+ | do_dft_u[label=" | ||
+ | if_dft_u -> do_dft_u [label=" | ||
+ | } | ||
+ | if_mulliken -> if_dft_u [label=" | ||
+ | do_mulliken -> if_dft_u [weight=0]; | ||
+ | |||
+ | core_matrix[label=" | ||
+ | if_dft_u -> core_matrix [label=" | ||
+ | do_dft_u -> core_matrix [weight=0]; | ||
+ | |||
+ | |||
+ | ks_update[label=" | ||
+ | core_matrix -> ks_update; | ||
+ | |||
+ | { | ||
+ | rank=same; | ||
+ | if_mp2[shape=diamond, | ||
+ | do_mp2[label=" | ||
+ | if_mp2 -> do_mp2 [label=" | ||
+ | } | ||
+ | ks_update -> if_mp2; | ||
+ | |||
+ | { | ||
+ | rank=same; | ||
+ | if_admm[shape=diamond, | ||
+ | do_admm[label=" | ||
+ | if_admm -> do_admm[label=" | ||
+ | } | ||
+ | if_mp2 -> if_admm [label=" | ||
+ | do_mp2 -> if_admm [weight=0]; | ||
+ | |||
+ | sum[label=" | ||
+ | if_admm -> sum [label=" | ||
+ | do_admm -> sum [weight=0]; | ||
+ | |||
+ | |||
+ | { | ||
+ | rank=same; | ||
+ | if_virial[shape=diamond, | ||
+ | do_virial[label=" | ||
+ | if_virial -> do_virial[label=" | ||
+ | } | ||
+ | sum -> if_virial; | ||
+ | |||
+ | dealloc[label=" | ||
+ | if_virial -> dealloc [label=" | ||
+ | do_virial -> dealloc [weight=0]; | ||
+ | |||
+ | return [shape=ellipse, | ||
+ | dealloc -> return; | ||
+ | |||
+ | } | ||
+ | </ |
code/qs_forces.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1