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27 lines
838 B
Fortran
27 lines
838 B
Fortran
BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)]
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implicit none
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integer :: i,j,n,l
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BEGIN_DOC
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! array of the mono electronic hamiltonian on the MOs basis :
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! sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
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END_DOC
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print*,'Providing the mono electronic integrals'
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IF (do_pseudo) THEN
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do j = 1, mo_tot_num
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do i = 1, mo_tot_num
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mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) &
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+ mo_pseudo_integral(i,j)
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enddo
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enddo
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ELSE
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do j = 1, mo_tot_num
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do i = 1, mo_tot_num
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mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
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enddo
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enddo
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END IF
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END_PROVIDER
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