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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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@ -833,17 +833,23 @@ prim_factor =
\frac{1}{2} \sum_{ijlk} \Gamma_{ijkl} \langle k l | i j \rangle \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 #+NAME: rdm
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|-----------+----------------+------------------------------------+-----------------------------------------------------------------------| |---------------+----------------+------------------------------------+-----------------------------------------------------------------------|
| ~1e~ | ~float~ | ~(mo.num, mo.num)~ | One body density matrix | | ~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_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 | | ~1e_dn~ | ~float~ | ~(mo.num, mo.num)~ | \downarrow-spin component of the one body density matrix |
| ~2e~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Two-body reduced density matrix (spin trace) | | ~2e~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Two-body reduced density matrix (spin trace) |
| ~2e_upup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\uparrow component of the two-body reduced density matrix | | ~2e_upup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\uparrow component of the two-body reduced density matrix |
| ~2e_dndn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\downarrow component of the two-body reduced density matrix | | ~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_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 | | ~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") #+CALL: json(data=rdm, title="rdm")
@ -851,14 +857,16 @@ prim_factor =
:results: :results:
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"rdm": { "rdm": {
"1e" : [ "float" , [ "mo.num", "mo.num" ] ] "1e" : [ "float" , [ "mo.num", "mo.num" ] ]
, "1e_up" : [ "float" , [ "mo.num", "mo.num" ] ] , "1e_up" : [ "float" , [ "mo.num", "mo.num" ] ]
, "1e_dn" : [ "float" , [ "mo.num", "mo.num" ] ] , "1e_dn" : [ "float" , [ "mo.num", "mo.num" ] ]
, "2e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "2e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_upup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "2e_upup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "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_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_dnup" : [ "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_src
:end: :end: