mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-29 23:53:42 +02:00
26 lines
697 B
Fortran
26 lines
697 B
Fortran
BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)]
|
|
implicit none
|
|
integer :: i1,j1,i,j
|
|
double precision :: c_i1
|
|
|
|
mo_kinetic_integral = 0.d0
|
|
!$OMP PARALLEL DO DEFAULT(none) &
|
|
!$OMP PRIVATE(i,j,i1,j1,c_i1) &
|
|
!$OMP SHARED(mo_tot_num,ao_num,mo_coef,ao_Kinetic_integral, &
|
|
!$OMP mo_kinetic_integral)
|
|
do i = 1,mo_tot_num
|
|
do j = 1,mo_tot_num
|
|
do i1 = 1,ao_num
|
|
c_i1 = mo_coef(i1,i)
|
|
!DIR$ VECTOR ALIGNED
|
|
do j1 = 1,ao_num
|
|
mo_kinetic_integral(j,i) = mo_kinetic_integral(j,i) + c_i1*mo_coef(j1,j) *&
|
|
ao_Kinetic_integral(j1,i1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
END_PROVIDER
|
|
|