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quantum_package/plugins/read_integral/print_integrals_ao.irp.f
2017-09-26 14:54:18 +02:00

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