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44 lines
1.8 KiB
Fortran
44 lines
1.8 KiB
Fortran
BEGIN_PROVIDER [ double precision, KS_energy]
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&BEGIN_PROVIDER [ double precision, two_e_energy]
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&BEGIN_PROVIDER [ double precision, one_e_energy]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
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&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
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implicit none
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BEGIN_DOC
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! Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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END_DOC
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integer :: i,j
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double precision :: accu_mono,accu_fock
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KS_energy = nuclear_repulsion
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one_e_energy = 0.d0
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two_e_energy = 0.d0
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Fock_matrix_energy = 0.d0
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trace_potential_xc = 0.d0
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do j=1,ao_num
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do i=1,ao_num
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Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) + &
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Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
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two_e_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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one_e_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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trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
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enddo
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enddo
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KS_energy += e_exchange_dft + e_correlation_dft + one_e_energy + two_e_energy
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END_PROVIDER
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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 - 1/2 trace of the V_xc potential
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END_DOC
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extra_e_contrib_density = e_exchange_dft + e_correlation_dft - 0.5d0 * trace_potential_xc
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END_PROVIDER
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