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Add Madelung

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Anthony Scemama 2024-12-07 11:41:33 +01:00
parent 3d76eab5dd
commit 9e8b2e92f3
1 changed files with 8 additions and 6 deletions
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@ -130,12 +130,13 @@
#+NAME: pbc #+NAME: pbc
| Variable | Type | Row-major Dimensions | Column-major Dimensions | Description | | Variable | Type | Row-major Dimensions | Column-major Dimensions | Description |
|------------------+---------+----------------------+-------------------------+-------------------------| |------------------+---------+----------------------+-------------------------+------------------------------------------------------|
| ~periodic~ | ~int~ | | | ~1~: true or ~0~: false | | ~periodic~ | ~int~ | | | ~1~: true or ~0~: false |
| ~k_point_num~ | ~dim~ | | | Number of $k$-points | | ~k_point_num~ | ~dim~ | | | Number of $k$-points |
| ~k_point~ | ~float~ | ~[3]~ | ~(3)~ | $k$-point sampling | | ~k_point~ | ~float~ | ~[3]~ | ~(3)~ | $k$-point sampling |
| ~k_point_weight~ | ~float~ | ~[pbc.k_point_num]~ | ~(pbc.k_point_num)~ | $k$-point weight | | ~k_point_weight~ | ~float~ | ~[pbc.k_point_num]~ | ~(pbc.k_point_num)~ | $k$-point weight |
| ~madelung~ | ~float~ | | | Madelung correction of the Ewald probe charge method |
#+CALL: json(data=pbc, title="pbc") #+CALL: json(data=pbc, title="pbc")
@ -147,6 +148,7 @@
, "k_point_num" : [ "dim" , [] ] , "k_point_num" : [ "dim" , [] ]
, "k_point" : [ "float", [ "3" ] ] , "k_point" : [ "float", [ "3" ] ]
, "k_point_weight" : [ "float", [ "pbc.k_point_num" ] ] , "k_point_weight" : [ "float", [ "pbc.k_point_num" ] ]
, "madelung" : [ "float", [] ]
} , } ,
#+end_src #+end_src
:end: :end: