code:qs_energies
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code:qs_energies [2015/01/20 23:15] – oschuett | code:qs_energies [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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< | < | ||
digraph qs_energies { | digraph qs_energies { | ||
+ | | ||
start [shape=ellipse, | start [shape=ellipse, | ||
Line 17: | Line 18: | ||
rank=same; | rank=same; | ||
if_lsscf [shape=diamond, | if_lsscf [shape=diamond, | ||
- | lsscf [label=" | + | lsscf [label=" |
if_lsscf -> lsscf [label=" | if_lsscf -> lsscf [label=" | ||
} | } | ||
Line 36: | Line 37: | ||
+ | return [shape=ellipse, | ||
+ | rtp -> return[weight=0]; | ||
+ | almoscf -> return[weight=0]; | ||
+ | lsscf -> return[weight=0]; | ||
+ | scf -> return; | ||
- | #! Compute MP2 energy | ||
- | #CALL qs_energies_mp2(qs_env, | ||
- | #! if calculate forces, time to compute the w matrix | ||
- | #CALL qs_energies_compute_matrix_w(qs_env, | ||
- | #END IF | ||
- | #IF (PRESENT(consistent_energies)) THEN | ||
- | #IF (consistent_energies) THEN | ||
- | #CALL qs_ks_update_qs_env(qs_env, | ||
- | #! add MP2 energy if necessary | ||
- | # | ||
- | # | ||
- | #END IF | ||
- | #END IF | ||
- | #END IF | ||
- | #CALL qs_energies_properties(qs_env, | ||
} | } | ||
</ | </ |
code/qs_energies.1421795727.txt.gz · Last modified: 2020/08/21 10:14 (external edit)