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Added debug_cfg
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@ -125,6 +125,41 @@ subroutine bitstring_to_str( output, string, Nint )
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output(ibuf:ibuf) = '|'
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end
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subroutine configuration_to_str( output, string, Nint )
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use bitmasks
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implicit none
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BEGIN_DOC
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! Transform the bit string of a configuration to a string for printing
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END_DOC
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character*(*), intent(out) :: output
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint,2)
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integer :: i, j, ibuf
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integer(bit_kind) :: itemp
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ibuf = 1
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output = ''
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output(ibuf:ibuf) = '|'
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ibuf = ibuf+1
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do i=1,Nint
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itemp = 1_bit_kind
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do j=1,bit_kind_size
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if (iand(itemp,string(i,2)) == itemp) then
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output(ibuf:ibuf) = '2'
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else if (iand(itemp,string(i,1)) == itemp) then
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output(ibuf:ibuf) = '1'
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else
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output(ibuf:ibuf) = '0'
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endif
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ibuf = ibuf+1
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itemp = shiftl(itemp,1)
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enddo
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enddo
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output(ibuf:ibuf) = '|'
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end
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subroutine bitstring_to_hexa( output, string, Nint )
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use bitmasks
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@ -166,6 +201,25 @@ subroutine debug_det(string,Nint)
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end
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subroutine debug_cfg(string,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Subroutine to print the content of a determinant in '+-' notation and
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! hexadecimal representation.
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint,2)
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character*(2048) :: output(2)
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call bitstring_to_hexa( output(1), string(1,1), Nint )
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call bitstring_to_hexa( output(2), string(1,2), Nint )
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print *, trim(output(1)) , '|', trim(output(2))
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call configuration_to_str( output(1), string, Nint )
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print *, trim(output(1))
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end
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subroutine print_det(string,Nint)
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use bitmasks
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implicit none
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@ -99,7 +99,8 @@ logical function is_spin_flip_possible(key_in,i_flip,ispin)
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other_spin(1) = 2
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other_spin(2) = 1
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if(popcnt(iand(key_tmp(k,1),key_in(k,ispin))) == 1 .and. popcnt(iand(key_tmp(k,1),key_in(k,other_spin(ispin)))) == 0 )then
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! There is a spin "ispin" in the orbital i_flip AND There is no electron of opposit spin in the same orbital "i_flip"
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! There is a spin "ispin" in the orbital i_flip AND
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! There is no electron of opposit spin in the same orbital "i_flip"
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is_spin_flip_possible = .True.
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return
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else
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