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revert 'periodic'

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Anthony Scemama 2022-12-27 17:05:58 +01:00
parent baf94a2700
commit 3b1b85f095
1 changed files with 5 additions and 5 deletions
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@ -328,7 +328,7 @@ power = [
cutoff ~e_cut~ is the only input data relevant to plane waves. cutoff ~e_cut~ is the only input data relevant to plane waves.
** Data definitions ** Data definitions
#+NAME: basis #+NAME: basis
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|-----------------+---------+---------------------+-----------------------------------------------------------------| |-----------------+---------+---------------------+-----------------------------------------------------------------|
@ -885,7 +885,7 @@ prim_factor =
whereas in electron repulsion integrals each Cholesky vector is whereas in electron repulsion integrals each Cholesky vector is
expressed in a basis of a one-electron function expressed in a basis of a one-electron function
$g_{ik}(\mathbf{r}_1) = \phi_i(\mathbf{r}_1) \phi_k(\mathbf{r}_1)$. $g_{ik}(\mathbf{r}_1) = \phi_i(\mathbf{r}_1) \phi_k(\mathbf{r}_1)$.
#+NAME: rdm #+NAME: rdm
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|------------------------+----------------+----------------------------------------------+-----------------------------------------------------------------------| |------------------------+----------------+----------------------------------------------+-----------------------------------------------------------------------|
@ -940,7 +940,7 @@ prim_factor =
3 Lattice vectors to define a box containing the system, for example 3 Lattice vectors to define a box containing the system, for example
used in periodic calculations. used in periodic calculations.
#+NAME: cell #+NAME: cell
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|----------+---------+------------+-----------------------| |----------+---------+------------+-----------------------|
@ -965,11 +965,11 @@ prim_factor =
A single $k$-point per TREXIO file can be stored. The $k$-point is A single $k$-point per TREXIO file can be stored. The $k$-point is
defined in this group. defined in this group.
#+NAME: pbc #+NAME: pbc
| Variable | Type | Dimensions | Description | | 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 | | ~k_point~ | ~float~ | ~(3)~ | $k$-point sampling |
#+CALL: json(data=pbc, title="pbc") #+CALL: json(data=pbc, title="pbc")