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https://github.com/LCPQ/quantum_package
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62 lines
1.3 KiB
Fortran
62 lines
1.3 KiB
Fortran
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program print_integrals
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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_mo','w')
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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write(iunit,*) i,j, mo_kinetic_integral(i,j)
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enddo
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enddo
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close(iunit)
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iunit = getunitandopen('overlap_mo','w')
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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write(iunit,*) i,j, mo_overlap(i,j)
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enddo
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enddo
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close(iunit)
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iunit = getunitandopen('nuclear_mo','w')
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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write(iunit,*) i,j, mo_nucl_elec_integral(i,j)
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enddo
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enddo
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close(iunit)
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!iunit = getunitandopen('pseudo_mo','w')
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!do i=1,mo_tot_num
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! do j=1,mo_tot_num
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! write(iunit,*) i,j, mo_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 mo_bielec_integrals_in_map
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iunit = getunitandopen('bielec_mo','w')
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do l=1,mo_tot_num
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do k=1,mo_tot_num
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do j=l,mo_tot_num
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do i=k,mo_tot_num
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!if (i>=j) then
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double precision :: get_mo_bielec_integral
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integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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if (dabs(integral) > mo_integrals_threshold) then
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write (iunit,'(4(I5,X),D22.15)') i,j,k,l, integral
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endif
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!end if
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enddo
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enddo
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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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