mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-12 00:13:39 +01:00
40 lines
1011 B
Fortran
40 lines
1011 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
|
|
|