mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-06 22:24:00 +01:00
48 lines
1.4 KiB
FortranFixed
48 lines
1.4 KiB
FortranFixed
|
BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num_align,mo_tot_num)]
|
||
|
|
implicit none
|
||
|
|
integer :: i,j,n,l
|
||
|
|
double precision :: f
|
||
|
|
integer :: lmax
|
||
|
|
lmax = iand(ao_num,-4)
|
||
|
|
!$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) &
|
||
|
|
!$OMP PRIVATE(i,j,n,l) &
|
||
|
|
!$OMP SHARED(mo_overlap,mo_coef,ao_overlap, &
|
||
|
|
!$OMP mo_tot_num,ao_num,lmax)
|
||
|
|
do j=1,mo_tot_num
|
||
|
|
do i= 1,mo_tot_num
|
||
|
|
mo_overlap(i,j) = 0.d0
|
||
|
|
do n = 1, lmax,4
|
||
|
|
!DIR$ VECTOR ALIGNED
|
||
|
|
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
|
||
|
|
!DIR$ VECTOR ALIGNED
|
||
|
|
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
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)]
|
||
|
|
implicit none
|
||
|
|
integer :: i,j,n,l
|
||
|
|
BEGIN_DOC
|
||
|
|
! array of the mono electronic hamiltonian on the MOs basis
|
||
|
|
! : sum of the kinetic and nuclear electronic potential
|
||
|
|
END_DOC
|
||
|
|
do i = 1, mo_tot_num
|
||
|
|
do j = 1, mo_tot_num
|
||
|
|
mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|