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qp2/src/mo_one_e_ints/mo_overlap.irp.f

39 lines
1010 B
Fortran

BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Provider to check that the MOs are indeed orthonormal.
END_DOC
integer :: i,j,n,l
double precision :: f
integer :: lmax
lmax = (ao_num/4) * 4
!$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) &
!$OMP PRIVATE(i,j,n,l) &
!$OMP SHARED(mo_overlap,mo_coef,ao_overlap, &
!$OMP mo_num,ao_num,lmax)
do j=1,mo_num
do i= 1,mo_num
mo_overlap(i,j) = 0.d0
do n = 1, lmax,4
do l = 1, ao_num
mo_overlap(i,j) = mo_overlap(i,j) + mo_coef(l,i) * &
( mo_coef(n ,j) * ao_overlap(l,n ) &
+ mo_coef(n+1,j) * ao_overlap(l,n+1) &
+ mo_coef(n+2,j) * ao_overlap(l,n+2) &
+ mo_coef(n+3,j) * ao_overlap(l,n+3) )
enddo
enddo
do n = lmax+1, ao_num
do l = 1, ao_num
mo_overlap(i,j) = mo_overlap(i,j) + mo_coef(n,j) * mo_coef(l,i) * ao_overlap(l,n)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER