From 9e8b2e92f3a4ea502bb44313450fa7b746d06cf1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 7 Dec 2024 11:41:33 +0100 Subject: [PATCH] Add Madelung --- trex.org | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/trex.org b/trex.org index 2431371..38a07fa 100644 --- a/trex.org +++ b/trex.org @@ -130,12 +130,13 @@ #+NAME: pbc - | Variable | Type | Row-major Dimensions | Column-major Dimensions | Description | - |------------------+---------+----------------------+-------------------------+-------------------------| - | ~periodic~ | ~int~ | | | ~1~: true or ~0~: false | - | ~k_point_num~ | ~dim~ | | | Number of $k$-points | - | ~k_point~ | ~float~ | ~[3]~ | ~(3)~ | $k$-point sampling | - | ~k_point_weight~ | ~float~ | ~[pbc.k_point_num]~ | ~(pbc.k_point_num)~ | $k$-point weight | + | Variable | Type | Row-major Dimensions | Column-major Dimensions | Description | + |------------------+---------+----------------------+-------------------------+------------------------------------------------------| + | ~periodic~ | ~int~ | | | ~1~: true or ~0~: false | + | ~k_point_num~ | ~dim~ | | | Number of $k$-points | + | ~k_point~ | ~float~ | ~[3]~ | ~(3)~ | $k$-point sampling | + | ~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") @@ -147,6 +148,7 @@ , "k_point_num" : [ "dim" , [] ] , "k_point" : [ "float", [ "3" ] ] , "k_point_weight" : [ "float", [ "pbc.k_point_num" ] ] + , "madelung" : [ "float", [] ] } , #+end_src :end: