diff --git a/trex.org b/trex.org index d090f25..981a759 100644 --- a/trex.org +++ b/trex.org @@ -328,7 +328,7 @@ power = [ cutoff ~e_cut~ is the only input data relevant to plane waves. ** Data definitions - + #+NAME: basis | Variable | Type | Dimensions | Description | |-----------------+---------+---------------------+-----------------------------------------------------------------| @@ -885,7 +885,7 @@ prim_factor = whereas in electron repulsion integrals each Cholesky vector is expressed in a basis of a one-electron function $g_{ik}(\mathbf{r}_1) = \phi_i(\mathbf{r}_1) \phi_k(\mathbf{r}_1)$. - + #+NAME: rdm | Variable | Type | Dimensions | Description | |------------------------+----------------+----------------------------------------------+-----------------------------------------------------------------------| @@ -940,7 +940,7 @@ prim_factor = 3 Lattice vectors to define a box containing the system, for example used in periodic calculations. - + #+NAME: cell | Variable | Type | Dimensions | Description | |----------+---------+------------+-----------------------| @@ -965,11 +965,11 @@ prim_factor = A single $k$-point per TREXIO file can be stored. The $k$-point is defined in this group. - + #+NAME: pbc | Variable | Type | Dimensions | Description | |---------------+---------+------------+-------------------------| - | ~is_periodic~ | ~int~ | | ~1~: true or ~0~: false | + | ~periodic~ | ~int~ | | ~1~: true or ~0~: false | | ~k_point~ | ~float~ | ~(3)~ | $k$-point sampling | #+CALL: json(data=pbc, title="pbc")