mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-08-25 06:31:43 +02:00
Update ECP in MO basis also.
This commit is contained in:
parent
f0fca363b4
commit
eaeeee5e13
11
trex.org
11
trex.org
@ -505,8 +505,7 @@ prim_factor =
|
||||
"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "ecp" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
} ,
|
||||
#+end_src
|
||||
@ -586,12 +585,11 @@ prim_factor =
|
||||
|
||||
#+NAME: mo_1e_int
|
||||
| Variable | Type | Dimensions | Description |
|
||||
|--------------------+---------+--------------------+-----------------------------------------------------------|
|
||||
|--------------------+---------+--------------------+--------------------------------------------------------|
|
||||
| ~overlap~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert j \rangle$ |
|
||||
| ~kinetic~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{T}_e \vert j \rangle$ |
|
||||
| ~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_non_local~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ecp,nl}} \vert j \rangle$ |
|
||||
| ~ecp~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ECP}} \vert j \rangle$ |
|
||||
| ~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")
|
||||
@ -603,8 +601,7 @@ prim_factor =
|
||||
"overlap" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "kinetic" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "ecp_local" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "ecp_non_local" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "ecp" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
} ,
|
||||
#+end_src
|
||||
|
Loading…
Reference in New Issue
Block a user