From 5e7978304d5a258aa49905813c3205d08e2f2d88 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 11 Jan 2022 11:25:48 +0100
Subject: [PATCH] Documentation

---
 src/two_body_rdm/two_e_dm_mo.irp.f | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/two_body_rdm/two_e_dm_mo.irp.f b/src/two_body_rdm/two_e_dm_mo.irp.f
index 4dadd2e6..a4dea15f 100644
--- a/src/two_body_rdm/two_e_dm_mo.irp.f
+++ b/src/two_body_rdm/two_e_dm_mo.irp.f
@@ -1,9 +1,8 @@
 BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
    implicit none
    BEGIN_DOC
-   ! two_e_dm_bb_mo(i,j,k,l,istate) =  STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
-   !
-   ! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
+   ! \sum_{\sigma \sigma'}
+   ! <Psi| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi>
    !
    ! where the indices (i,j,k,l) belong to all MOs.
    !
@@ -12,7 +11,7 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
    !  !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero
    ! The state-averaged two-electron energy :
    !
-   !   \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < ii jj | kk ll >
+   !   \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < kk ll | ii jj >
    END_DOC
    two_e_dm_mo = 0.d0
    integer                        :: i,j,k,l,iorb,jorb,korb,lorb,istate