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Added Cholesky-decomposed 2RDM

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Anthony Scemama 2022-11-30 17:18:36 +01:00
parent 5b5c31437f
commit 71604e1d16
1 changed files with 26 additions and 18 deletions
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@ -833,9 +833,13 @@ prim_factor =
\frac{1}{2} \sum_{ijlk} \Gamma_{ijkl} \langle k l | i j \rangle
\]
To compress the storage, the Cholesky decomposition of the RDMs can
also be stored.
#+NAME: rdm
| Variable | Type | Dimensions | Description |
|-----------+----------------+------------------------------------+-----------------------------------------------------------------------|
|---------------+----------------+------------------------------------+-----------------------------------------------------------------------|
| ~1e~ | ~float~ | ~(mo.num, mo.num)~ | One body density matrix |
| ~1e_up~ | ~float~ | ~(mo.num, mo.num)~ | \uparrow-spin component of the one body density matrix |
| ~1e_dn~ | ~float~ | ~(mo.num, mo.num)~ | \downarrow-spin component of the one body density matrix |
@ -844,6 +848,8 @@ prim_factor =
| ~2e_dndn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\downarrow component of the two-body reduced density matrix |
| ~2e_updn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\downarrow component of the two-body reduced density matrix |
| ~2e_dnup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\uparrow component of the two-body reduced density matrix |
| ~chol_num~ | ~dim~ | | Number of cholesky vector |
| ~2e_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.chol_num)~ | Two-body RDM (spin trace) in the basis of Cholesky vectors |
#+CALL: json(data=rdm, title="rdm")
@ -859,6 +865,8 @@ prim_factor =
, "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_dnup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "chol_num" : [ "dim" , [] ]
, "2e_cholesky" : [ "float sparse", [ "rdm.chol_num", "mo.num", "mo.num" ] ]
} ,
#+end_src
:end: