mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-15 00:38:34 +02:00
45 lines
938 B
Fortran
45 lines
938 B
Fortran
program bi_ort_ints
|
|
implicit none
|
|
BEGIN_DOC
|
|
! TODO : Put the documentation of the program here
|
|
END_DOC
|
|
my_grid_becke = .True.
|
|
my_n_pt_r_grid = 10
|
|
my_n_pt_a_grid = 14
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
call test_3e
|
|
end
|
|
|
|
subroutine test_3e
|
|
implicit none
|
|
integer :: i,k,j,l,m,n,ipoint
|
|
double precision :: accu, contrib,new,ref
|
|
i = 1
|
|
k = 1
|
|
accu = 0.d0
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do l = 1, mo_num
|
|
do m = 1, mo_num
|
|
do n = 1, mo_num
|
|
call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
|
|
call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref)
|
|
contrib = dabs(new - ref)
|
|
accu += contrib
|
|
if(contrib .gt. 1.d-10)then
|
|
print*,'pb !!'
|
|
print*,i,k,j,l,m,n
|
|
print*,ref,new,contrib
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'accu = ',accu/dble(mo_num)**6
|
|
|
|
|
|
end
|