Add plugings to read the Molecular integrals
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Integrals_Monoelec Integrals_Bielec
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=============
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read_integral
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=============
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Warning: CAN NOT CHANGE THE NUMBER OF MO !
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
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* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`print_integrals <http://github.com/LCPQ/quantum_package/tree/master/plugins/read_integral/read_integrals_mo.irp.f#L1>`_
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Undocumented
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`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/read_integral/read_integrals_mo.irp.f#L8>`_
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Undocumented
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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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program print_integrals
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call run
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end
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subroutine run
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use map_module
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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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double precision, allocatable :: A(:,:)
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integer :: n_integrals
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integer(key_kind), allocatable :: buffer_i(:)
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real(integral_kind), allocatable :: buffer_values(:)
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integer(key_kind) :: key
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call ezfio_set_mo_basis_mo_tot_num(mo_tot_num)
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allocate (A(mo_tot_num_align,mo_tot_num))
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iunit = getunitandopen('kinetic_mo','r')
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do
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read (iunit,*,end=10) i,j, integral
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A(i,j) = integral
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enddo
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10 continue
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close(iunit)
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call write_one_e_integrals('mo_kinetic_integral', A, size(A,1), size(A,2))
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iunit = getunitandopen('nuclear_mo','r')
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do
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read (iunit,*,end=12) i,j, integral
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A(i,j) = integral
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enddo
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12 continue
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close(iunit)
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call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2))
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call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read")
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allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4))
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iunit = getunitandopen('bielec_mo','r')
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n_integrals=0
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do
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read (iunit,*,end=13) i,j,k,l, integral
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n_integrals += 1
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call bielec_integrals_index(i, j, k, l, buffer_i(n_integrals) )
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buffer_values(n_integrals) = integral
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enddo
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13 continue
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close(iunit)
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call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values)
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call map_sort(mo_integrals_map)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
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call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
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end
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