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https://github.com/LCPQ/quantum_package
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26 lines
716 B
Fortran
26 lines
716 B
Fortran
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subroutine get_average(array,density,average)
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implicit none
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double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
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double precision, intent(in) :: density(mo_tot_num_align,mo_tot_num)
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double precision, intent(out):: average
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integer :: i,j
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BEGIN_DOC
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! computes the average value of a pure MONO ELECTRONIC OPERATOR
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! whom integrals on the MO basis are stored in "array"
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! and with the density is stored in "density"
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END_DOC
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average = 0.d0
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j) &
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!$OMP SHARED(mo_tot_num,array,density) &
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!$OMP REDUCTION(+:average)
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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average += density(j,i) * array(j,i)
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enddo
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enddo
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!$OMP END PARALLEL DO
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end
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