mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 12:00:56 +02:00
45 lines
1.2 KiB
Fortran
45 lines
1.2 KiB
Fortran
|
program print_integrals
|
||
|
|
|
||
|
|
PROVIDE ezfio_filename
|
||
|
|
call ezfio_set_integrals_monoelec_disk_access_ao_one_integrals('None')
|
||
|
|
call ezfio_set_integrals_bielec_disk_access_ao_integrals('None')
|
||
|
|
call run
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine run
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer :: iunit
|
||
|
|
integer :: getunitandopen
|
||
|
|
|
||
|
|
integer ::i,j,k,l
|
||
|
|
double precision :: integral
|
||
|
|
|
||
|
|
PROVIDE ao_bielec_integrals_in_map
|
||
|
|
iunit = getunitandopen('eri.out','r')
|
||
|
|
|
||
|
|
integer*8 :: i8
|
||
|
|
integer :: i_idx, n_elements_max, k1, n_elements
|
||
|
|
integer :: ii(8), jj(8), kk(8), ll(8)
|
||
|
|
double precision, external :: ao_bielec_integral
|
||
|
|
integer(key_kind), allocatable :: keys(:)
|
||
|
|
double precision, allocatable :: values(:)
|
||
|
|
|
||
|
|
|
||
|
|
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
|
||
|
|
allocate(keys(n_elements_max), values(n_elements_max))
|
||
|
|
|
||
|
|
double precision, external :: get_ao_bielec_integral
|
||
|
|
double precision :: integral_read
|
||
|
|
do
|
||
|
|
read (iunit,*, END=10) i,j,k,l, integral_read
|
||
|
|
integral = get_ao_bielec_integral(i,j,k,l,ao_integrals_map)
|
||
|
|
if (dabs(1.d0 - integral_read/integral) > 1.d-3) then
|
||
|
|
print '(4(I6),2F20.15)', i,j,k,l,integral_read,integral
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
10 continue
|
||
|
|
|
||
|
|
close(iunit)
|
||
|
|
end
|