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Merge branch 'dev' into csf

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Anthony Scemama 2021-02-09 12:16:28 +01:00
commit 5f8ed8bb9d
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src/mo_two_e_ints/core_quantities.irp.f
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@ -36,3 +36,26 @@ BEGIN_PROVIDER [double precision, core_fock_operator, (mo_num,mo_num)]
enddo enddo
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, h_core_ri, (mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Core Hamiltonian with 3-index exchange integrals:
!
! $\tilde{h}{pq} = h_{pq} - \frac{1}{2}\sum_{k} g(pk,kq)$
END_DOC
integer :: i,j, k
do j=1,mo_num
do i=1,mo_num
h_core_ri(i,j) = mo_one_e_integrals(i,j)
enddo
do k=1,mo_num
do i=1,mo_num
h_core_ri(i,j) = h_core_ri(i,j) - big_array_exchange_integrals(i,k,j)
enddo
enddo
enddo
END_PROVIDER