mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-09 07:33:53 +01:00
32 lines
549 B
Fortran
32 lines
549 B
Fortran
|
program check_ortho
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
call do_print
|
||
|
|
print *, '--'
|
||
|
|
print *, '--'
|
||
|
|
call orthonormalize_mos
|
||
|
|
call do_print
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine do_print
|
||
|
|
implicit none
|
||
|
|
integer :: i,j
|
||
|
|
real :: off_diag, diag
|
||
|
|
|
||
|
|
off_diag = 0.
|
||
|
|
diag = 0.
|
||
|
|
do j=1,mo_tot_num
|
||
|
|
do i=1,mo_tot_num
|
||
|
|
off_diag += abs(mo_overlap(i,j))
|
||
|
|
enddo
|
||
|
|
diag += abs(mo_overlap(j,j))
|
||
|
|
off_diag -= abs(mo_overlap(j,j))
|
||
|
|
enddo
|
||
|
|
print *, 'Diag = ', abs(1.d0-diag/dble(mo_tot_num))
|
||
|
|
print *, 'Off-Diag = ', off_diag/(dble(mo_tot_num)**2-dble(mo_tot_num))
|
||
|
|
print *, '--'
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
|