From eaeeee5e13f09a4738dedc295c100c32a291e9a6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 23 Feb 2022 18:51:57 +0100 Subject: [PATCH] Update ECP in MO basis also. --- trex.org | 21 +++++++++------------ 1 file changed, 9 insertions(+), 12 deletions(-) diff --git a/trex.org b/trex.org index 7829ecd..61233c9 100644 --- a/trex.org +++ b/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 @@ -585,14 +584,13 @@ prim_factor = the basis of molecular orbitals. #+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)~ | $\langle i \vert \hat{V}_{\text{ecp,nl}} \vert j \rangle$ | - | ~core_hamiltonian~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{h} \vert j \rangle$ | + | 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~ | ~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