mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-30 00:44:28 +02:00
95 lines
2.4 KiB
FortranFixed
95 lines
2.4 KiB
FortranFixed
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program print_integrals
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PROVIDE ezfio_filename
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call ezfio_set_integrals_monoelec_disk_access_ao_one_integrals('None')
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call ezfio_set_integrals_bielec_disk_access_ao_integrals('None')
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call run
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end
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subroutine run
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implicit none
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integer :: iunit
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integer :: getunitandopen
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integer ::i,j,k,l
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double precision :: integral
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iunit = getunitandopen('kinetic_ao','w')
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do i=1,ao_num
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do j=1,ao_num
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integral = ao_kinetic_integral(i,j)
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if (dabs(integral) > ao_integrals_threshold) then
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write(iunit,*) i,j, integral
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endif
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enddo
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enddo
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close(iunit)
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iunit = getunitandopen('overlap_ao','w')
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do i=1,ao_num
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do j=1,ao_num
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integral = ao_overlap(i,j)
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if (dabs(integral) > ao_integrals_threshold) then
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write(iunit,*) i,j, integral
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endif
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enddo
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enddo
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close(iunit)
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iunit = getunitandopen('nuclear_ao','w')
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do i=1,ao_num
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do j=1,ao_num
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integral = ao_nucl_elec_integral(i,j)
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if (dabs(integral) > ao_integrals_threshold) then
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write(iunit,*) i,j, integral
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endif
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enddo
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enddo
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close(iunit)
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! iunit = getunitandopen('pseudo_ao','w')
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! do i=1,ao_num
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! do j=1,ao_num
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! write(iunit,*) i,j, ao_pseudo_integral(i,j)
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! enddo
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! enddo
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! close(iunit)
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PROVIDE ao_bielec_integrals_in_map
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iunit = getunitandopen('bielec_ao','w')
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integer*8 :: i8
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integer :: i_idx, n_elements_max, k1, n_elements
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integer :: ii(8), jj(8), kk(8), ll(8)
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double precision, external :: ao_bielec_integral
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integer(key_kind), allocatable :: keys(:)
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double precision, allocatable :: values(:)
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call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
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allocate(keys(n_elements_max), values(n_elements_max))
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do i8=0_8,ao_integrals_map%map_size
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n_elements = n_elements_max
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call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
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do k1=1,n_elements
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call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
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if ( (kk(1)>ao_num).or. &
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(ii(1)>ao_num).or. &
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(jj(1)>ao_num).or. &
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(ll(1)>ao_num) ) then
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cycle
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endif
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k = kk(1)
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i = ii(1)
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l = ll(1)
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j = jj(1)
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integral = values(k1)
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write (iunit,'(4(I5,X),D22.15)') k,i,l,j, integral
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enddo
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enddo
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close(iunit)
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end
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