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