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Added h_core_ri

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This commit is contained in:
Anthony Scemama 2021-02-09 12:16:20 +01:00
parent 1e3e94a33c
commit 4654843146
1 changed files with 23 additions and 0 deletions
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23
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
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