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Atsushi Togo 2018-07-24 11:26:11 +09:00
parent d05a8317d8
commit 09b6792b82
3 changed files with 19 additions and 19 deletions
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36
doc/_static/procedure.dot vendored
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@ -11,29 +11,29 @@ digraph phonopy {
"DOS" [shape = box];
"PDOS" [shape = box];
"Mean square displacement" [shape = box];
"Arbitrary q-point" [shape = box];
"Specific q-point" [shape = box];
"Irreducible reps." [shape = box];
"Dynamic structure factor" [shape = box];
"unit cell" -> "Phonopy pre-process";
"supercell size" -> "Phonopy pre-process";
"Phonopy pre-process" -> displacements;
displacements -> "Force calc." [label = "(1)"];
"Phonopy pre-process" -> supercell;
supercell -> "Force calc." [label = "(1)"];
supercell -> "Force-constant calc." [label = "(2)"];
"Force calc." -> "force constants" [label = "(1)"];
"Force-constant calc." -> "force constants" [label = "(2)"];
"Unit cell" -> "Phonopy pre-process";
"Supercell size" -> "Phonopy pre-process";
"Phonopy pre-process" -> Displacements;
Displacements -> "Force calc." [label = "(1)"];
"Phonopy pre-process" -> Supercell;
Supercell -> "Force calc." [label = "(1)"];
Supercell -> "Force-constant calc." [label = "(2)"];
"Force calc." -> "Force constants" [label = "(1)"];
"Force-constant calc." -> "Force constants" [label = "(2)"];
"unit cell" -> "Phonopy post-process";
"supercell size" -> "Phonopy post-process";
"primitive cell size" -> "Phonopy post-process";
"Unit cell" -> "Phonopy post-process";
"Supercell size" -> "Phonopy post-process";
"Primitive cell size\n(optional)" -> "Phonopy post-process";
"Non-analytical term\ncorrection parameters\n(optional)" -> "Phonopy post-process";
"force constants" -> "Phonopy post-process";
"Force constants" -> "Phonopy post-process";
"Phonopy post-process" -> "Band structure";
"Phonopy post-process" -> "Mesh sampling";
"Phonopy post-process" -> "Arbitrary q-point";
"Phonopy post-process" -> "Specific q-point";
"Mesh sampling" -> "DOS";
"Mesh sampling" -> "PDOS";
@ -41,7 +41,7 @@ digraph phonopy {
"Mesh sampling" -> "Mean square displacement";
"Mean square displacement" -> "Dynamic structure factor";
"Arbitrary q-point" -> "Dynamic structure factor";
"Arbitrary q-point" -> "Atomic modulations";
"Arbitrary q-point" -> "Irreducible reps.";
"Specific q-point" -> "Dynamic structure factor";
"Specific q-point" -> "Atomic modulations";
"Specific q-point" -> "Irreducible reps.";
}

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2
doc/workflow.rst
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@ -14,7 +14,7 @@ octagons in the work flow). The boxes are jobs being done by phonopy,
and the circles are input and intermediate output data structures.
.. figure:: procedure.png
:scale: 65
:scale: 80
:align: center
Work flow of phonon calculation