2019-01-25 11:39:31 +01:00
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BEGIN_PROVIDER [double precision, extra_e_contrib_density]
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implicit none
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BEGIN_DOC
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! Extra contribution to the SCF energy coming from the density.
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!
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! For a Hartree-Fock calculation: extra_e_contrib_density = 0
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!
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! For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
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END_DOC
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extra_e_contrib_density = 0.D0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, HF_energy]
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&BEGIN_PROVIDER [ double precision, HF_two_electron_energy]
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&BEGIN_PROVIDER [ double precision, HF_one_electron_energy]
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implicit none
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BEGIN_DOC
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! Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
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END_DOC
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integer :: i,j
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HF_energy = nuclear_repulsion
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2019-02-06 16:49:32 +01:00
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HF_two_electron_energy = 0.d0
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HF_one_electron_energy = 0.d0
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2019-01-25 11:39:31 +01:00
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do j=1,ao_num
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do i=1,ao_num
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HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
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+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
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HF_one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
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enddo
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enddo
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HF_energy += HF_two_electron_energy + HF_one_electron_energy
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END_PROVIDER
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