2019-09-09 16:51:15 +02:00
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BEGIN_PROVIDER [ double precision, dbERI, (spin_mo_num,spin_mo_num,spin_mo_num,spin_mo_num) ]
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implicit none
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BEGIN_DOC
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! Anti-symmetrized Electron repulsion integrals in spin-orbital basis
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END_DOC
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! Local variables
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integer :: p,q,r,s
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double precision,external :: Kronecker_delta
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! Output variables
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double precision, external :: get_two_e_integral
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double precision :: pqrs, pqsr
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PROVIDE mo_two_e_integrals_in_map
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do s=1,spin_mo_num
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do r=1,spin_mo_num
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do q=1,spin_mo_num
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do p=1,spin_mo_num
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2019-09-10 13:35:20 +02:00
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pqrs = 0.d0
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pqsr = 0.d0
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if ( ( iand(p,1) == iand(r,1) ) .and. &
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( iand(q,1) == iand(s,1) ) ) then
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! pqrs = Kronecker_delta(mod(p,2),mod(r,2)) &
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! * Kronecker_delta(mod(q,2),mod(s,2)) &
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! * get_two_e_integral( &
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pqrs = get_two_e_integral( &
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(p+1)/2, &
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(q+1)/2, &
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(r+1)/2, &
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(s+1)/2, &
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mo_two_e_integrals_in_map)
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endif
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if ( ( iand(p,1) == iand(s,1) ) .and. &
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( iand(q,1) == iand(r,1) ) ) then
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! pqsr = Kronecker_delta(mod(p,2),mod(s,2)) &
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! * Kronecker_delta(mod(q,2),mod(r,2)) &
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! * get_two_e_integral( &
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pqsr = get_two_e_integral( &
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(p+1)/2, &
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(q+1)/2, &
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(s+1)/2, &
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(r+1)/2, &
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mo_two_e_integrals_in_map)
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endif
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2019-09-09 16:51:15 +02:00
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dbERI(p,q,r,s) = pqrs - pqsr
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enddo
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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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