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Added Cholesky-decomposed 2RDM
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trex.org
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trex.org
@ -833,17 +833,23 @@ prim_factor =
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\frac{1}{2} \sum_{ijlk} \Gamma_{ijkl} \langle k l | i j \rangle
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\]
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To compress the storage, the Cholesky decomposition of the RDMs can
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also be stored.
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#+NAME: rdm
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| Variable | Type | Dimensions | Description |
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|-----------+----------------+------------------------------------+-----------------------------------------------------------------------|
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| ~1e~ | ~float~ | ~(mo.num, mo.num)~ | One body density matrix |
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| ~1e_up~ | ~float~ | ~(mo.num, mo.num)~ | \uparrow-spin component of the one body density matrix |
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| ~1e_dn~ | ~float~ | ~(mo.num, mo.num)~ | \downarrow-spin component of the one body density matrix |
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| ~2e~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Two-body reduced density matrix (spin trace) |
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| ~2e_upup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\uparrow component of the two-body reduced density matrix |
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| ~2e_dndn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\downarrow component of the two-body reduced density matrix |
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| ~2e_updn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\downarrow component of the two-body reduced density matrix |
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| ~2e_dnup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\uparrow component of the two-body reduced density matrix |
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| Variable | Type | Dimensions | Description |
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|---------------+----------------+------------------------------------+-----------------------------------------------------------------------|
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| ~1e~ | ~float~ | ~(mo.num, mo.num)~ | One body density matrix |
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| ~1e_up~ | ~float~ | ~(mo.num, mo.num)~ | \uparrow-spin component of the one body density matrix |
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| ~1e_dn~ | ~float~ | ~(mo.num, mo.num)~ | \downarrow-spin component of the one body density matrix |
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| ~2e~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Two-body reduced density matrix (spin trace) |
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| ~2e_upup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\uparrow component of the two-body reduced density matrix |
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| ~2e_dndn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\downarrow component of the two-body reduced density matrix |
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| ~2e_updn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\downarrow component of the two-body reduced density matrix |
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| ~2e_dnup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\uparrow component of the two-body reduced density matrix |
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| ~chol_num~ | ~dim~ | | Number of cholesky vector |
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| ~2e_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.chol_num)~ | Two-body RDM (spin trace) in the basis of Cholesky vectors |
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#+CALL: json(data=rdm, title="rdm")
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@ -851,14 +857,16 @@ prim_factor =
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:results:
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#+begin_src python :tangle trex.json
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"rdm": {
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"1e" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "1e_up" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "1e_dn" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "2e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_upup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_dnup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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"1e" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "1e_up" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "1e_dn" : [ "float" , [ "mo.num", "mo.num" ] ]
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, "2e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_upup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "2e_dnup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "chol_num" : [ "dim" , [] ]
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, "2e_cholesky" : [ "float sparse", [ "rdm.chol_num", "mo.num", "mo.num" ] ]
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} ,
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#+end_src
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:end:
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