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commit
56a1a5f5d0
28
trex.org
28
trex.org
@ -662,14 +662,14 @@ prim_factor =
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\]
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#+NAME: mo_2e_int
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| Variable | Type | Dimensions | Description |
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|-----------------------+----------------+-----------------------------------------+-----------------------------------------------|
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| ~eri~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Electron repulsion integrals |
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| ~eri_lr~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Long-range Electron repulsion integrals |
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| ~eri_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for ERI |
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| ~eri_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_cholesky_num)~ | Cholesky decomposition of the ERI |
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| ~eri_lr_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for long range ERI |
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| ~eri_lr_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_cholesky_num)~ | Cholesky decomposition of the long range ERI |
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| Variable | Type | Dimensions | Description |
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|-----------------------+----------------+---------------------------------------------------+-----------------------------------------------|
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| ~eri~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Electron repulsion integrals |
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| ~eri_lr~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Long-range Electron repulsion integrals |
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| ~eri_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for ERI |
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| ~eri_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, mo_2e_int.eri_cholesky_num)~ | Cholesky decomposition of the ERI |
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| ~eri_lr_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for long range ERI |
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| ~eri_lr_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, mo_2e_int.eri_lr_cholesky_num)~ | Cholesky decomposition of the long range ERI |
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#+CALL: json(data=mo_2e_int, title="mo_2e_int")
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@ -677,12 +677,12 @@ prim_factor =
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:results:
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#+begin_src python :tangle trex.json
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"mo_2e_int": {
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"eri" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "eri_lr" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "eri_cholesky_num" : [ "dim" , [] ]
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, "eri_cholesky" : [ "float sparse", [ "rdm.2e_cholesky_num", "mo.num", "mo.num" ] ]
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, "eri_lr_cholesky_num" : [ "dim" , [] ]
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, "eri_lr_cholesky" : [ "float sparse", [ "rdm.2e_cholesky_num", "mo.num", "mo.num" ] ]
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"eri" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "eri_lr" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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, "eri_cholesky_num" : [ "dim" , [] ]
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, "eri_cholesky" : [ "float sparse", [ "mo_2e_int.eri_cholesky_num", "mo.num", "mo.num" ] ]
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, "eri_lr_cholesky_num" : [ "dim" , [] ]
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, "eri_lr_cholesky" : [ "float sparse", [ "mo_2e_int.eri_lr_cholesky_num", "mo.num", "mo.num" ] ]
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} ,
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#+end_src
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:end:
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