mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 12:43:52 +01:00
26 lines
716 B
Fortran
26 lines
716 B
Fortran
|
subroutine get_average(array,density,average)
|
||
|
|
implicit none
|
||
|
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
||
|
|
double precision, intent(in) :: density(mo_tot_num_align,mo_tot_num)
|
||
|
|
double precision, intent(out):: average
|
||
|
|
integer :: i,j
|
||
|
|
BEGIN_DOC
|
||
|
|
! computes the average value of a pure MONO ELECTRONIC OPERATOR
|
||
|
|
! whom integrals on the MO basis are stored in "array"
|
||
|
|
! and with the density is stored in "density"
|
||
|
|
END_DOC
|
||
|
|
average = 0.d0
|
||
|
|
|
||
|
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||
|
|
!$OMP PRIVATE(i,j) &
|
||
|
|
!$OMP SHARED(mo_tot_num,array,density) &
|
||
|
|
!$OMP REDUCTION(+:average)
|
||
|
|
do i = 1, mo_tot_num
|
||
|
|
do j = 1, mo_tot_num
|
||
|
|
average += density(j,i) * array(j,i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END PARALLEL DO
|
||
|
|
|
||
|
|
end
|