62 lines
1.5 KiB
Fortran
62 lines
1.5 KiB
Fortran
BEGIN_PROVIDER [double precision, core_energy]
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implicit none
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BEGIN_DOC
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! energy from the core : contains all core-core contributions
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END_DOC
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integer :: i,j,k,l
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core_energy = 0.d0
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do i = 1, n_core_orb
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j = list_core(i)
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core_energy += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_integrals_jj(j,j)
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do k = i+1, n_core_orb
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l = list_core(k)
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core_energy += 2.d0 * (2.d0 * mo_two_e_integrals_jj(j,l) - mo_two_e_integrals_jj_exchange(j,l))
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enddo
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enddo
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core_energy += nuclear_repulsion
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END_PROVIDER
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BEGIN_PROVIDER [double precision, core_fock_operator, (mo_num,mo_num)]
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implicit none
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integer :: i,j,k,l,m,n
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double precision :: get_two_e_integral
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BEGIN_DOC
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! this is the contribution to the Fock operator from the core electrons
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END_DOC
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core_fock_operator = 0.d0
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do i = 1, n_act_orb
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j = list_act(i)
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do k = 1, n_act_orb
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l = list_act(k)
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do m = 1, n_core_orb
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n = list_core(m)
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core_fock_operator(j,l) += 2.d0 * get_two_e_integral(j,n,l,n,mo_integrals_map) - get_two_e_integral(j,n,n,l,mo_integrals_map)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, h_core_ri, (mo_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! Core Hamiltonian with 3-index exchange integrals:
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!
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! $\tilde{h}{pq} = h_{pq} - \frac{1}{2}\sum_{k} g(pk,kq)$
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END_DOC
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integer :: i,j, k
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do j=1,mo_num
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do i=1,mo_num
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h_core_ri(i,j) = mo_one_e_integrals(i,j)
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enddo
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do k=1,mo_num
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do i=1,mo_num
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h_core_ri(i,j) = h_core_ri(i,j) - 0.5d0 * big_array_exchange_integrals(k,i,j)
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enddo
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enddo
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enddo
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END_PROVIDER
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