39 lines
1.1 KiB
Fortran
39 lines
1.1 KiB
Fortran
BEGIN_PROVIDER [double precision, core_energy_erf]
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implicit none
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BEGIN_DOC
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! energy from the core : contains all core-core contributionswith the erf interaction
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END_DOC
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integer :: i,j,k,l
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core_energy_erf = 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_erf += mo_two_e_int_erf_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_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l))
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enddo
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enddo
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core_energy_erf += nuclear_repulsion
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END_PROVIDER
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BEGIN_PROVIDER [double precision, core_fock_operator_erf, (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_mo_two_e_integral_erf
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BEGIN_DOC
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! this is the contribution to the Fock operator from the core electrons with the erf interaction
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END_DOC
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core_fock_operator_erf = 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_erf(j,l) += 2.d0 * get_mo_two_e_integral_erf(j,n,l,n,mo_integrals_erf_map) - get_mo_two_e_integral_erf(j,n,n,l,mo_integrals_erf_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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