Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Added kpoint to MO group #138

Merged
merged 7 commits into from
May 13, 2024
Merged

Added kpoint to MO group #138

Changes from all commits
Commits
Show all changes
7 commits
Select commit Hold shift + click to select a range
6fbd52e
Added kpoint to MO group
scemama Feb 15, 2024
982c8bf
Merge branch 'master' into kpoint
scemama Mar 1, 2024
ffef984
Added k-vector info
scemama Mar 1, 2024
8fb0335
Created json blocks
scemama Mar 1, 2024
f8aad19
Merge branch 'master' into kpoint
scemama Mar 13, 2024
5ebbecb
Added k-point weights
scemama Mar 13, 2024
8c93ed1
Merge branch 'master' into kpoint
scemama May 13, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
27 changes: 19 additions & 8 deletions trex.org
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -128,23 +128,25 @@

** 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")

#+RESULTS:
: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:
Expand Down Expand Up @@ -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")

Expand All @@ -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
Expand Down
Loading