From 0b0ec5e1c0b517ee92e41b9aec30a9305962a60f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 2 Dec 2022 09:46:30 +0100 Subject: [PATCH] Fixed dimensions --- trex.org | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/trex.org b/trex.org index 2632f6c..44721be 100644 --- a/trex.org +++ b/trex.org @@ -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: