diff --git a/trex.org b/trex.org index 30f7c3cc..c699ef3f 100644 --- a/trex.org +++ b/trex.org @@ -128,14 +128,14 @@ ** Periodic boundary calculations (pbc group) - A single $k$-point per TREXIO file can be stored. The $k$-point is - defined in this group. #+NAME: pbc - | Variable | Type | Row-major Dimensions | Column-major Dimensions | Description | - |------------+---------+----------------------+-------------------------+-------------------------| - | ~periodic~ | ~int~ | | | ~1~: true or ~0~: false | - | ~k_point~ | ~float~ | ~[3]~ | ~(3)~ | $k$-point sampling | + | 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 | #+CALL: json(data=pbc, title="pbc") @@ -143,8 +143,10 @@ :results: #+begin_src python :tangle trex.json "pbc": { - "periodic" : [ "int" , [] ] - , "k_point" : [ "float", [ "3" ] ] + "periodic" : [ "int" , [] ] + , "k_point_num" : [ "dim" , [] ] + , "k_point" : [ "float", [ "pbc.k_point_num", "3" ] ] + , "k_point_weight" : [ "float", [ "pbc.k_point_num" ] ] } , #+end_src :end: @@ -826,6 +828,13 @@ power = [ | ~occupation~ | ~float~ | ~[mo.num]~ | ~(mo.num)~ | Occupation number | | ~energy~ | ~float~ | ~[mo.num]~ | ~(mo.num)~ | For canonical MOs, corresponding eigenvalue | | ~spin~ | ~int~ | ~[mo.num]~ | ~(mo.num)~ | For UHF wave functions, 0 is $\alpha$ and 1 is $\beta$ | + | ~k_point~ | ~index~ | ~[mo.num]~ | ~(mo.num)~ | For periodic calculations, the $k$ point to which each MO belongs | + + **Warning**: ~mo.num~ is the total number of MOs stored in the file. + For periodic calculations, this group contains all the MOs + belonging to all $k$ points so ~mo.num~ will be the sum of the + numbers of MOs in each $k$ point. For UHF wave functions, ~mo.num~ + is the number of spin-orbitals, twice the number of spatial orbitals. #+CALL: json(data=mo, title="mo") @@ -842,10 +851,12 @@ power = [ , "occupation" : [ "float", [ "mo.num" ] ] , "energy" : [ "float", [ "mo.num" ] ] , "spin" : [ "int" , [ "mo.num" ] ] + , "k_point" : [ "index", [ "mo.num" ] ] } , #+end_src :end: + *** One-electron integrals (~mo_1e_int~ group) The operators as the same as those defined in the