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Merge pull request #105 from TREX-CoE/gammcor

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Fixed dimensions
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Anthony Scemama 2022-12-02 09:47:18 +01:00 committed by GitHub
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1 changed files with 14 additions and 14 deletions
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@ -662,14 +662,14 @@ prim_factor =
\]
#+NAME: mo_2e_int
| Variable | Type | Dimensions | Description |
|-----------------------+----------------+-----------------------------------------+-----------------------------------------------|
| ~eri~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Electron repulsion integrals |
| ~eri_lr~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Long-range Electron repulsion integrals |
| ~eri_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for ERI |
| ~eri_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_cholesky_num)~ | Cholesky decomposition of the ERI |
| ~eri_lr_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for long range ERI |
| ~eri_lr_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_cholesky_num)~ | Cholesky decomposition of the long range ERI |
| Variable | Type | Dimensions | Description |
|-----------------------+----------------+---------------------------------------------------+-----------------------------------------------|
| ~eri~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Electron repulsion integrals |
| ~eri_lr~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Long-range Electron repulsion integrals |
| ~eri_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for ERI |
| ~eri_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, mo_2e_int.eri_cholesky_num)~ | Cholesky decomposition of the ERI |
| ~eri_lr_cholesky_num~ | ~dim~ | | Number of Cholesky vectors for long range ERI |
| ~eri_lr_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, mo_2e_int.eri_lr_cholesky_num)~ | Cholesky decomposition of the long range ERI |
#+CALL: json(data=mo_2e_int, title="mo_2e_int")
@ -677,12 +677,12 @@ prim_factor =
:results:
#+begin_src python :tangle trex.json
"mo_2e_int": {
"eri" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "eri_lr" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "eri_cholesky_num" : [ "dim" , [] ]
, "eri_cholesky" : [ "float sparse", [ "rdm.2e_cholesky_num", "mo.num", "mo.num" ] ]
, "eri_lr_cholesky_num" : [ "dim" , [] ]
, "eri_lr_cholesky" : [ "float sparse", [ "rdm.2e_cholesky_num", "mo.num", "mo.num" ] ]
"eri" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "eri_lr" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "eri_cholesky_num" : [ "dim" , [] ]
, "eri_cholesky" : [ "float sparse", [ "mo_2e_int.eri_cholesky_num", "mo.num", "mo.num" ] ]
, "eri_lr_cholesky_num" : [ "dim" , [] ]
, "eri_lr_cholesky" : [ "float sparse", [ "mo_2e_int.eri_lr_cholesky_num", "mo.num", "mo.num" ] ]
} ,
#+end_src
:end: