138 lines
3.5 KiB
Fortran
138 lines
3.5 KiB
Fortran
program print_integrals
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print *, 'Number of AOs?'
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read(*,*) ao_num
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TOUCH ao_num
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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(:,:), B(:,:)
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double precision :: tmp_re, tmp_im
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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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call ezfio_set_ao_basis_ao_num(ao_num)
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allocate (A(ao_num,ao_num), B(ao_num,ao_num) )
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A(1,1) = huge(1.d0)
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iunit = getunitandopen('E.qp','r')
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read (iunit,*,end=9) A(1,1)
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9 continue
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close(iunit)
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if (A(1,1) /= huge(1.d0)) then
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call ezfio_set_nuclei_nuclear_repulsion(A(1,1))
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call ezfio_set_nuclei_io_nuclear_repulsion("Read")
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endif
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A = 0.d0
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B = 0.d0
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iunit = getunitandopen('T.qp','r')
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do
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read (iunit,*,end=10) i,j, tmp_re, tmp_im
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A(i,j) = tmp_re
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B(i,j) = tmp_im
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if (i.ne.j) then
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A(j,i) = tmp_re
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B(j,i) = -tmp_im
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endif
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enddo
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10 continue
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close(iunit)
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call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A(1:ao_num, 1:ao_num))
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call ezfio_set_ao_one_e_ints_ao_integrals_kinetic_imag(B(1:ao_num, 1:ao_num))
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call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic("Read")
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A = 0.d0
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B = 0.d0
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iunit = getunitandopen('S.qp','r')
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do
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read (iunit,*,end=11) i,j, tmp_re, tmp_im
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A(i,j) = tmp_re
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B(i,j) = tmp_im
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if (i.ne.j) then
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A(j,i) = tmp_re
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B(j,i) = -tmp_im
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endif
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enddo
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11 continue
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close(iunit)
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call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A(1:ao_num, 1:ao_num))
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call ezfio_set_ao_one_e_ints_ao_integrals_overlap_imag(B(1:ao_num, 1:ao_num))
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call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap("Read")
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A = 0.d0
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B = 0.d0
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iunit = getunitandopen('P.qp','r')
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do
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read (iunit,*,end=14) i,j, tmp_re, tmp_im
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A(i,j) = tmp_re
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B(i,j) = tmp_im
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if (i.ne.j) then
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A(j,i) = tmp_re
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B(j,i) = -tmp_im
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endif
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enddo
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14 continue
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close(iunit)
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call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A(1:ao_num,1:ao_num))
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call ezfio_set_ao_one_e_ints_ao_integrals_pseudo_imag(B(1:ao_num,1:ao_num))
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call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo("Read")
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A = 0.d0
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B = 0.d0
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iunit = getunitandopen('V.qp','r')
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do
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read (iunit,*,end=12) i,j, tmp_re, tmp_im
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A(i,j) = tmp_re
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B(i,j) = tmp_im
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if (i.ne.j) then
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A(j,i) = tmp_re
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B(j,i) = -tmp_im
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endif
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enddo
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12 continue
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close(iunit)
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call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A(1:ao_num, 1:ao_num))
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call ezfio_set_ao_one_e_ints_ao_integrals_n_e_imag(B(1:ao_num, 1:ao_num))
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call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e("Read")
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! allocate(buffer_i(ao_num**3), buffer_values(ao_num**3))
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! iunit = getunitandopen('W.qp','r')
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! n_integrals=0
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! buffer_values = 0.d0
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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 two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
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! buffer_values(n_integrals) = integral
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! if (n_integrals == size(buffer_i)) then
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! call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values)
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! n_integrals = 0
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! endif
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! enddo
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! 13 continue
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! close(iunit)
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!
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! if (n_integrals > 0) then
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! call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values)
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! endif
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!
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! call map_sort(ao_integrals_map)
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! call map_unique(ao_integrals_map)
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!
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! call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
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! call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
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end
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