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Merge pull request #139 from TREX-CoE/transrdm

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Added 1e and 2e transition density matrices for GammCor
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Anthony Scemama 2024-02-21 13:01:48 +01:00 committed by GitHub
commit c368ac4c9d
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1 changed files with 72 additions and 68 deletions
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@ -327,7 +327,7 @@
#+NAME: basis #+NAME: basis
| Variable | Type | Dimensions | Description | | | Variable | Type | Dimensions | Description | |
|---------------------+---------+----------------------------------------------+------------------------------------------------------------------------------+---| |---------------------+---------+-----------------------------------------------+------------------------------------------------------------------------------+---|
| ~type~ | ~str~ | | Type of basis set: "Gaussian", "Slater", "Numerical" or "PW" for plane waves | | | ~type~ | ~str~ | | Type of basis set: "Gaussian", "Slater", "Numerical" or "PW" for plane waves | |
| ~prim_num~ | ~dim~ | | Total number of primitives | | | ~prim_num~ | ~dim~ | | Total number of primitives | |
| ~shell_num~ | ~dim~ | | Total number of shells | | | ~shell_num~ | ~dim~ | | Total number of shells | |
@ -1125,14 +1125,16 @@ power = [
#+NAME: rdm #+NAME: rdm
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|------------------------+----------------+----------------------------------------------+-----------------------------------------------------------------------| |------------------------+----------------+---------------------------------------------------------+-----------------------------------------------------------------------|
| ~1e~ | ~float~ | ~(mo.num, mo.num)~ | One body density matrix | | ~1e~ | ~float~ | ~(mo.num, mo.num)~ | One body density matrix |
| ~1e_up~ | ~float~ | ~(mo.num, mo.num)~ | \uparrow-spin component of the one body density matrix | | ~1e_up~ | ~float~ | ~(mo.num, mo.num)~ | \uparrow-spin component of the one body density matrix |
| ~1e_dn~ | ~float~ | ~(mo.num, mo.num)~ | \downarrow-spin component of the one body density matrix | | ~1e_dn~ | ~float~ | ~(mo.num, mo.num)~ | \downarrow-spin component of the one body density matrix |
| ~1e_transition~ | ~float~ | ~(mo.num, mo.num, state.num, state.num) | One-particle transition density matrices |
| ~2e~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Two-body reduced density matrix (spin trace) | | ~2e~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Two-body reduced density matrix (spin trace) |
| ~2e_upup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\uparrow component of the two-body reduced density matrix | | ~2e_upup~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\uparrow component of the two-body reduced density matrix |
| ~2e_dndn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\downarrow component of the two-body reduced density matrix | | ~2e_dndn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \downarrow\downarrow component of the two-body reduced density matrix |
| ~2e_updn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\downarrow component of the two-body reduced density matrix | | ~2e_updn~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | \uparrow\downarrow component of the two-body reduced density matrix |
| ~2e_transition~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num, state.num, state.num) | Two-particle transition density matrices |
| ~2e_cholesky_num~ | ~dim~ | | Number of Cholesky vectors | | ~2e_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
| ~2e_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_cholesky_num)~ | Cholesky decomposition of the two-body RDM (spin trace) | | ~2e_cholesky~ | ~float sparse~ | ~(mo.num, mo.num, rdm.2e_cholesky_num)~ | Cholesky decomposition of the two-body RDM (spin trace) |
| ~2e_upup_cholesky_num~ | ~dim~ | | Number of Cholesky vectors | | ~2e_upup_cholesky_num~ | ~dim~ | | Number of Cholesky vectors |
@ -1151,10 +1153,12 @@ power = [
"1e" : [ "float" , [ "mo.num", "mo.num" ] ] "1e" : [ "float" , [ "mo.num", "mo.num" ] ]
, "1e_up" : [ "float" , [ "mo.num", "mo.num" ] ] , "1e_up" : [ "float" , [ "mo.num", "mo.num" ] ]
, "1e_dn" : [ "float" , [ "mo.num", "mo.num" ] ] , "1e_dn" : [ "float" , [ "mo.num", "mo.num" ] ]
, "1e_transition" : [ "float" , [ "state.num", "state.num", "mo.num", "mo.num" ] ]
, "2e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "2e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_upup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "2e_upup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_transition" : [ "float sparse", [ "state.num", "state.num", "mo.num", "mo.num", "mo.num", "mo.num" ] ]
, "2e_cholesky_num" : [ "dim" , [] ] , "2e_cholesky_num" : [ "dim" , [] ]
, "2e_cholesky" : [ "float sparse", [ "rdm.2e_cholesky_num", "mo.num", "mo.num" ] ] , "2e_cholesky" : [ "float sparse", [ "rdm.2e_cholesky_num", "mo.num", "mo.num" ] ]
, "2e_upup_cholesky_num" : [ "dim" , [] ] , "2e_upup_cholesky_num" : [ "dim" , [] ]
@ -1326,7 +1330,7 @@ power = [
#+name: jastrow #+name: jastrow
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|---------------+----------+---------------------+-----------------------------------------------------------------| |---------------+---------+---------------------+-----------------------------------------------------------------|
| ~type~ | ~str~ | | Type of Jastrow factor: ~CHAMP~ or ~Mu~ | | ~type~ | ~str~ | | Type of Jastrow factor: ~CHAMP~ or ~Mu~ |
| ~en_num~ | ~dim~ | | Number of Electron-nucleus parameters | | ~en_num~ | ~dim~ | | Number of Electron-nucleus parameters |
| ~ee_num~ | ~dim~ | | Number of Electron-electron parameters | | ~ee_num~ | ~dim~ | | Number of Electron-electron parameters |