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bug fixed in print tc integrals
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@ -305,16 +305,8 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
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if(read_tc_integ) then
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao', action="read")
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao', action="read")
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do i = 1, ao_num
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read(11) tc_grad_and_lapl_ao
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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read(11) tc_grad_and_lapl_ao(l,k,j,i)
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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(11)
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close(11)
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else
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else
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@ -374,18 +366,12 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
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endif
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endif
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if(write_tc_integ) then
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if(write_tc_integ.and.mpi_master) then
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open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao', action="write")
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao', action="write")
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do i = 1, ao_num
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call ezfio_set_work_empty(.False.)
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do j = 1, ao_num
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write(11) tc_grad_and_lapl_ao
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do k = 1, ao_num
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do l = 1, ao_num
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write(11) tc_grad_and_lapl_ao(l,k,j,i)
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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(11)
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close(11)
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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endif
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endif
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call wall_time(time1)
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call wall_time(time1)
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