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Update ECP in MO basis also.

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Anthony Scemama 2022-02-23 18:51:57 +01:00
parent f0fca363b4
commit eaeeee5e13
1 changed files with 9 additions and 12 deletions
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@ -505,8 +505,7 @@ prim_factor =
"overlap" : [ "float", [ "ao.num", "ao.num" ] ] "overlap" : [ "float", [ "ao.num", "ao.num" ] ]
, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ] , "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ] , "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ] , "ecp" : [ "float", [ "ao.num", "ao.num" ] ]
, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ] , "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
} , } ,
#+end_src #+end_src
@ -585,14 +584,13 @@ prim_factor =
the basis of molecular orbitals. the basis of molecular orbitals.
#+NAME: mo_1e_int #+NAME: mo_1e_int
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|--------------------+---------+--------------------+-----------------------------------------------------------| |--------------------+---------+--------------------+--------------------------------------------------------|
| ~overlap~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert j \rangle$ | | ~overlap~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert j \rangle$ |
| ~kinetic~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{T}_e \vert j \rangle$ | | ~kinetic~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{T}_e \vert j \rangle$ |
| ~potential_n_e~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle$ | | ~potential_n_e~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle$ |
| ~ecp_local~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ecp,l}} \vert j \rangle$ | | ~ecp~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ECP}} \vert j \rangle$ |
| ~ecp_non_local~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ecp,nl}} \vert j \rangle$ | | ~core_hamiltonian~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{h} \vert j \rangle$ |
| ~core_hamiltonian~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{h} \vert j \rangle$ |
#+CALL: json(data=mo_1e_int, title="mo_1e_int") #+CALL: json(data=mo_1e_int, title="mo_1e_int")
@ -603,8 +601,7 @@ prim_factor =
"overlap" : [ "float", [ "mo.num", "mo.num" ] ] "overlap" : [ "float", [ "mo.num", "mo.num" ] ]
, "kinetic" : [ "float", [ "mo.num", "mo.num" ] ] , "kinetic" : [ "float", [ "mo.num", "mo.num" ] ]
, "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ] , "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ]
, "ecp_local" : [ "float", [ "mo.num", "mo.num" ] ] , "ecp" : [ "float", [ "mo.num", "mo.num" ] ]
, "ecp_non_local" : [ "float", [ "mo.num", "mo.num" ] ]
, "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ] , "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ]
} , } ,
#+end_src #+end_src