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qp_plugins_scemama/devel/cc/spatial_to_spin_ERI.irp.f

63 lines
1.9 KiB
Fortran

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