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64 lines
2.2 KiB
Fortran
64 lines
2.2 KiB
Fortran
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subroutine write_array_6_index_tensor(n_orb,array_tmp,name_file)
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implicit none
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integer, intent(in) :: n_orb
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character*(128), intent(in) :: name_file
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double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb,n_orb,n_orb,n_orb)
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'/work/'//trim(name_file)
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i_unit_output = getUnitAndOpen(output,'W')
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write(i_unit_output)array_tmp
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close(unit=i_unit_output)
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end
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subroutine read_array_6_index_tensor(n_orb,array_tmp,name_file)
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implicit none
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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integer, intent(in) :: n_orb
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character*(128), intent(in) :: name_file
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double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb,n_orb,n_orb,n_orb)
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'/work/'//trim(name_file)
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i_unit_output = getUnitAndOpen(output,'R')
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read(i_unit_output)array_tmp
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close(unit=i_unit_output)
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end
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subroutine read_fcidump_3_tc(array)
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implicit none
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double precision, intent(out) :: array(mo_num, mo_num, mo_num, mo_num, mo_num, mo_num)
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integer :: i,j,k,l,m,n,i_mo, Reason
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double precision :: integral
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print*,'Reading the THREE-body integrals from a TC FCIDUMP'
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open (unit=15, file="TCDUMP-nosym", status='old', &
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access='sequential', action='read' )
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read(15,*)i_mo
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if(i_mo.ne.mo_num)then
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print*,'Something went wrong in the read_fcidump_3_tc !'
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print*,'i_mo.ne.mo_num !'
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print*,i_mo,mo_num
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stop
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endif
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do
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read(15,*,IOSTAT=Reason)integral,i, j, m, k, l, n
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if(Reason > 0)then
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print*,'Something went wrong in the I/O of read_fcidump_3_tc'
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stop
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else if(Reason < 0)then
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exit
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else
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! 1 2 3 1 2 3
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! <i j m|k l n>
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! (ik|jl|mn)
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! integral = integral * 1.d0/3.d0 !!!! For NECI convention
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array(i,j,m,k,l,n) = integral * 3.d0
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endif
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enddo
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end
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