mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
109 lines
2.8 KiB
Fortran
109 lines
2.8 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
|
|
|
|
iunit = getunitandopen('kinetic_ao','w')
|
|
do i=1,ao_num
|
|
do j=1,ao_num
|
|
integral = ao_kinetic_integral(i,j)
|
|
if (dabs(integral) > ao_integrals_threshold) then
|
|
write(iunit,*) i,j, integral
|
|
endif
|
|
enddo
|
|
enddo
|
|
close(iunit)
|
|
|
|
iunit = getunitandopen('overlap_ao','w')
|
|
do i=1,ao_num
|
|
do j=1,ao_num
|
|
integral = ao_overlap(i,j)
|
|
if (dabs(integral) > ao_integrals_threshold) then
|
|
write(iunit,*) i,j, integral
|
|
endif
|
|
enddo
|
|
enddo
|
|
close(iunit)
|
|
|
|
iunit = getunitandopen('nuclear_ao','w')
|
|
do i=1,ao_num
|
|
do j=1,ao_num
|
|
integral = ao_nucl_elec_integral(i,j)
|
|
if (dabs(integral) > ao_integrals_threshold) then
|
|
write(iunit,*) i,j, integral
|
|
endif
|
|
enddo
|
|
enddo
|
|
close(iunit)
|
|
|
|
! iunit = getunitandopen('pseudo_ao','w')
|
|
! do i=1,ao_num
|
|
! do j=1,ao_num
|
|
! write(iunit,*) i,j, ao_pseudo_integral(i,j)
|
|
! enddo
|
|
! enddo
|
|
! close(iunit)
|
|
|
|
PROVIDE ao_bielec_integrals_in_map
|
|
iunit = getunitandopen('bielec_ao','w')
|
|
|
|
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))
|
|
|
|
! do i8=0_8,ao_integrals_map%map_size
|
|
! n_elements = n_elements_max
|
|
! call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
|
|
! do k1=1,n_elements
|
|
! call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
|
|
! if ( (kk(1)>ao_num).or. &
|
|
! (ii(1)>ao_num).or. &
|
|
! (jj(1)>ao_num).or. &
|
|
! (ll(1)>ao_num) ) then
|
|
! cycle
|
|
! endif
|
|
! k = kk(1)
|
|
! i = ii(1)
|
|
! l = ll(1)
|
|
! j = jj(1)
|
|
! integral = values(k1)
|
|
! write (iunit,'(4(I6,X),F20.15)') k,i,l,j, integral
|
|
! enddo
|
|
! enddo
|
|
|
|
do i=1,ao_num
|
|
do k=1,ao_num
|
|
do j=1,ao_num
|
|
do l=1,ao_num
|
|
double precision, external :: get_ao_bielec_integral
|
|
integral = get_ao_bielec_integral(i,j,k,l,ao_integrals_map)
|
|
if (dabs(integral)>=1.e-15) then
|
|
write (iunit,'(4(I6),F20.15)') i,j,k,l, integral
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
close(iunit)
|
|
end
|