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Anthony Scemama 2023-01-01 14:57:28 +01:00
parent afd4936df7
commit 8b1af1a8f6
1 changed files with 9 additions and 11 deletions
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@ -813,18 +813,16 @@ prim_factor =
\hat{T}_2 = \frac{1}{4} \sum_{ijab} t_{ij}^{ab}\, \hat{a}^\dagger_a \hat{a}^\dagger_b \hat{a}_j \hat{a}_i \hat{T}_2 = \frac{1}{4} \sum_{ijab} t_{ij}^{ab}\, \hat{a}^\dagger_a \hat{a}^\dagger_b \hat{a}_j \hat{a}_i
\], \],
/etc/. /etc/. Indices $i,j,a,b$ denote molecular orbital indices.
Wave functions obtained with perturbation theory of configuration Wave functions obtained with perturbation theory of configuration
interaction are of the form interaction are of the form
[\
\Phi = \hat{T} \Psi \[ |\Phi\rangle = \hat{T}|\Psi\rangle \]
\]
and coupled-cluster wave functions are of the form and coupled-cluster wave functions are of the form
[\
\Phi = e^{\hat{T}} \Psi \[ |\Phi\rangle = e^{\hat{T}}| \Psi \rangle \]
\]
The reference wave function is stored using the ~determinant~ and/or The reference wave function is stored using the ~determinant~ and/or
~csf~ groups, and the amplitudes are stored using the current group. ~csf~ groups, and the amplitudes are stored using the current group.
@ -840,8 +838,8 @@ prim_factor =
#+NAME: amplitude #+NAME: amplitude
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|-----------------+----------------+-------------------------------------------------------------+-------------------------------------------------| |-----------------+----------------+-------------------------------------------------------------+-------------------------------------------------|
| ~single~ | ~float~ | ~(mo.num,mo.num)~ | Single excitation amplitudes | | ~single~ | ~float sparse~ | ~(mo.num,mo.num)~ | Single excitation amplitudes |
| ~single_exp~ | ~float~ | ~(mo.num,mo.num)~ | Exponentialized single excitation amplitudes | | ~single_exp~ | ~float sparse~ | ~(mo.num,mo.num)~ | Exponentialized single excitation amplitudes |
| ~double~ | ~float sparse~ | ~(mo.num,mo.num,mo.num,mo.num)~ | Double excitation amplitudes | | ~double~ | ~float sparse~ | ~(mo.num,mo.num,mo.num,mo.num)~ | Double excitation amplitudes |
| ~double_exp~ | ~float sparse~ | ~(mo.num,mo.num,mo.num,mo.num)~ | Exponentialized double excitation amplitudes | | ~double_exp~ | ~float sparse~ | ~(mo.num,mo.num,mo.num,mo.num)~ | Exponentialized double excitation amplitudes |
| ~triple~ | ~float sparse~ | ~(mo.num,mo.num,mo.num,mo.num,mo.num,mo.num)~ | Triple excitation amplitudes | | ~triple~ | ~float sparse~ | ~(mo.num,mo.num,mo.num,mo.num,mo.num,mo.num)~ | Triple excitation amplitudes |
@ -855,8 +853,8 @@ prim_factor =
:results: :results:
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"amplitude": { "amplitude": {
"single" : [ "float" , [ "mo.num", "mo.num" ] ] "single" : [ "float sparse", [ "mo.num", "mo.num" ] ]
, "single_exp" : [ "float" , [ "mo.num", "mo.num" ] ] , "single_exp" : [ "float sparse", [ "mo.num", "mo.num" ] ]
, "double" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "double" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "double_exp" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "double_exp" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "triple" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "triple" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num" ] ]