2015-09-22 13:26:20 +02:00
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BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num_align,ao_num)]
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&BEGIN_PROVIDER [ double precision, ao_mono_elec_integral_diag,(ao_num)]
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2014-04-24 12:31:15 +02:00
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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 AOs basis
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! : sum of the kinetic and nuclear electronic potential
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END_DOC
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do j = 1, ao_num
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2015-09-22 13:26:20 +02:00
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!DIR$ VECTOR ALIGNED
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2014-04-24 12:31:15 +02:00
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do i = 1, ao_num
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2015-05-11 17:58:42 +02:00
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ao_mono_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + ao_kinetic_integral(i,j) + ao_pseudo_integral(i,j)
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2014-04-24 12:31:15 +02:00
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enddo
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2015-09-22 13:26:20 +02:00
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ao_mono_elec_integral_diag(j) = ao_mono_elec_integral(j,j)
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2014-04-24 12:31:15 +02:00
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enddo
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END_PROVIDER
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