mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-20 04:12:21 +01:00
54 lines
1.5 KiB
Fortran
54 lines
1.5 KiB
Fortran
|
program my_program_to_print_stuffs
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! TODO : Put the documentation of the program here
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,m
|
||
|
|
double precision :: integral, accu, accu_tot, integral_cholesky
|
||
|
|
double precision :: get_ao_two_e_integral, get_two_e_integral ! declaration of the functions
|
||
|
|
print*,'AO integrals, physicist notations : <i j|k l>'
|
||
|
|
accu_tot = 0.D0
|
||
|
|
do i = 1, ao_num
|
||
|
|
do j = 1, ao_num
|
||
|
|
do k = 1, ao_num
|
||
|
|
do l = 1, ao_num
|
||
|
|
integral = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
|
||
|
|
integral_cholesky = 0.D0
|
||
|
|
do m = 1, cholesky_ao_num
|
||
|
|
integral_cholesky += cholesky_ao_transp(m,i,k) * cholesky_ao_transp(m,j,l)
|
||
|
|
enddo
|
||
|
|
accu = dabs(integral_cholesky-integral)
|
||
|
|
accu_tot += accu
|
||
|
|
if(accu.gt.1.d-10)then
|
||
|
|
print*,i,j,k,l
|
||
|
|
print*,accu, integral, integral_cholesky
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print*,'accu_tot',accu_tot
|
||
|
|
|
||
|
|
print*,'MO integrals, physicist notations : <i j|k l>'
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
do k = 1, mo_num
|
||
|
|
do l = 1, mo_num
|
||
|
|
integral = get_two_e_integral(i, j, k, l, mo_integrals_map)
|
||
|
|
accu = 0.D0
|
||
|
|
integral_cholesky = 0.D0
|
||
|
|
do m = 1, cholesky_mo_num
|
||
|
|
integral_cholesky += cholesky_mo_transp(m,i,k) * cholesky_mo_transp(m,j,l)
|
||
|
|
enddo
|
||
|
|
accu = dabs(integral_cholesky-integral)
|
||
|
|
accu_tot += accu
|
||
|
|
if(accu.gt.1.d-10)then
|
||
|
|
print*,i,j,k,l
|
||
|
|
print*,accu, integral, integral_cholesky
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
end
|