441 lines
11 KiB
Fortran
441 lines
11 KiB
Fortran
integer*8 function det_search_key(det,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Return an integer*8 corresponding to a determinant index for searching
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det(Nint,2)
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integer :: i
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i = shiftr(elec_alpha_num, bit_kind_shift)+1
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det_search_key = int(shiftr(ior(det(i,1),det(i,2)),1)+sum(det),8)
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end
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logical function is_in_wavefunction(key,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! |true| if the determinant ``det`` is in the wave function
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer, external :: get_index_in_psi_det_sorted_bit
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!DIR$ FORCEINLINE
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is_in_wavefunction = get_index_in_psi_det_sorted_bit(key,Nint) > 0
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end
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integer function get_index_in_psi_det_sorted_bit(key,Nint)
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use bitmasks
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BEGIN_DOC
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! Returns the index of the determinant in the ``psi_det_sorted_bit`` array
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! using a binary search
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END_DOC
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer :: i, ibegin, iend, istep, l
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integer*8 :: det_ref, det_search
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integer*8, external :: det_search_key
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logical :: in_wavefunction
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in_wavefunction = .False.
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get_index_in_psi_det_sorted_bit = 0
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ibegin = 1
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iend = N_det+1
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!DIR$ FORCEINLINE
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det_ref = det_search_key(key,Nint)
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!DIR$ FORCEINLINE
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det_search = det_search_key(psi_det_sorted_bit(1,1,1),Nint)
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istep = shiftr(iend-ibegin,1)
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i=ibegin+istep
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do while (istep > 0)
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!DIR$ FORCEINLINE
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det_search = det_search_key(psi_det_sorted_bit(1,1,i),Nint)
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if ( det_search > det_ref ) then
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iend = i
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else if ( det_search == det_ref ) then
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exit
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else
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ibegin = i
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endif
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istep = shiftr(iend-ibegin,1)
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i = ibegin + istep
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end do
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!DIR$ FORCEINLINE
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do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
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i = i-1
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if (i == 0) then
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exit
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endif
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enddo
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if (i >= N_det) then
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return
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endif
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i += 1
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!DIR$ FORCEINLINE
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do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
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if ( (key(1,1) /= psi_det_sorted_bit(1,1,i)).or. &
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(key(1,2) /= psi_det_sorted_bit(1,2,i)) ) then
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continue
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else
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in_wavefunction = .True.
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do l=2,Nint
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if ( (key(l,1) /= psi_det_sorted_bit(l,1,i)).or. &
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(key(l,2) /= psi_det_sorted_bit(l,2,i)) ) then
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in_wavefunction = .False.
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endif
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enddo
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if (in_wavefunction) then
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get_index_in_psi_det_sorted_bit = i
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return
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endif
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endif
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i += 1
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if (i > N_det) then
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return
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endif
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enddo
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! DEBUG is_in_wf
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! if (in_wavefunction) then
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! degree = 1
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! do i=1,N_det
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! integer :: degree
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! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
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! if (degree == 0) then
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! exit
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! endif
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! enddo
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! if (degree /=0) then
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! stop 'pouet 1'
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! endif
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! else
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! do i=1,N_det
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! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
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! if (degree == 0) then
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! stop 'pouet 2'
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! endif
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! enddo
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! endif
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! END DEBUG is_in_wf
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end
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logical function is_connected_to(key,keys,Nint,Ndet)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns |true| if determinant ``key`` is connected to ``keys``
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END_DOC
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integer, intent(in) :: Nint, Ndet
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer :: i, l
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integer :: degree_x2
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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is_connected_to = .false.
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do i=1,Ndet
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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do l=2,Nint
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degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
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popcnt(xor( key(l,2), keys(l,2,i)))
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enddo
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if (degree_x2 > 4) then
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cycle
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else
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is_connected_to = .true.
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return
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endif
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enddo
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end
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logical function is_connected_to_by_single(key,keys,Nint,Ndet)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns |true| is ``key`` is connected to ``keys`` by a single excitation.
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END_DOC
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integer, intent(in) :: Nint, Ndet
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer :: i, l
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integer :: degree_x2
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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is_connected_to_by_single = .false.
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do i=1,Ndet
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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do l=2,Nint
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degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
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popcnt(xor( key(l,2), keys(l,2,i)))
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enddo
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if (degree_x2 > 2) then
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cycle
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else
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is_connected_to_by_single = .true.
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return
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endif
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enddo
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end
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integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint, N_past_in, Ndet
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer :: N_past
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integer :: i, l
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integer :: degree_x2
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logical :: t
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double precision :: hij_elec
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BEGIN_DOC
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! input : key : a given Slater determinant
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!
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! : keys: a list of Slater determinants
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!
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! : Ndet: the number of Slater determinants in keys
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!
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! : N_past_in the number of Slater determinants for the connectivity research
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!
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! output : 0 : key not connected to the N_past_in first Slater determinants in keys
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!
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! i : key is connected to determinant i of keys
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!
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! -i : key is the ith determinant of the reference wf keys
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END_DOC
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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connected_to_ref = 0
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N_past = max(1,N_past_in)
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if (Nint == 1) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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if (degree_x2 > 4) then
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cycle
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else
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connected_to_ref = i
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return
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endif
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enddo
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return
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else if (Nint==2) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i))) + &
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popcnt(xor( key(2,1), keys(2,1,i))) + &
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popcnt(xor( key(2,2), keys(2,2,i)))
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if (degree_x2 > 4) then
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cycle
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else
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connected_to_ref = i
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return
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endif
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enddo
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return
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else if (Nint==3) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i))) + &
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popcnt(xor( key(2,1), keys(2,1,i))) + &
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popcnt(xor( key(2,2), keys(2,2,i))) + &
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popcnt(xor( key(3,1), keys(3,1,i))) + &
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popcnt(xor( key(3,2), keys(3,2,i)))
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if (degree_x2 > 4) then
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cycle
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else
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connected_to_ref = i
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return
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endif
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enddo
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return
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else
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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do l=2,Nint
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degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
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popcnt(xor( key(l,2), keys(l,2,i)))
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if (degree_x2 > 4) then
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exit
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endif
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enddo
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if (degree_x2 > 4) then
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cycle
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else
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connected_to_ref = i
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return
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endif
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enddo
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endif
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end
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integer function connected_to_ref_by_single(key,keys,Nint,N_past_in,Ndet)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns |true| is ``key`` is connected to the reference by a single excitation.
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END_DOC
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integer, intent(in) :: Nint, N_past_in, Ndet
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer :: N_past
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integer :: i, l
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integer :: degree_x2
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logical :: t
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double precision :: hij_elec
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BEGIN_DOC
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! input : key : a given Slater determinant
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!
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! : keys: a list of Slater determinants
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!
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! : Ndet: the number of Slater determinants in keys
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!
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! : N_past_in the number of Slater determinants for the connectivity research
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!
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! output : 0 : key not connected by a MONO EXCITATION to the N_past_in first Slater determinants in keys
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!
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! i : key is connected by a MONO EXCITATION to determinant i of keys
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!
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! -i : key is the ith determinant of the reference wf keys
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END_DOC
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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connected_to_ref_by_single = 0
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N_past = max(1,N_past_in)
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if (Nint == 1) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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if (degree_x2 > 3.and. degree_x2 <5) then
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cycle
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else if (degree_x2 == 4)then
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cycle
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else if(degree_x2 == 2)then
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connected_to_ref_by_single = i
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return
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endif
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enddo
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return
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else if (Nint==2) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i))) + &
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popcnt(xor( key(2,1), keys(2,1,i))) + &
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popcnt(xor( key(2,2), keys(2,2,i)))
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if (degree_x2 > 3.and. degree_x2 <5) then
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cycle
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else if (degree_x2 == 4)then
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cycle
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else if(degree_x2 == 2)then
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connected_to_ref_by_single = i
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return
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endif
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enddo
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return
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else if (Nint==3) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i))) + &
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popcnt(xor( key(2,1), keys(2,1,i))) + &
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popcnt(xor( key(2,2), keys(2,2,i))) + &
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popcnt(xor( key(3,1), keys(3,1,i))) + &
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popcnt(xor( key(3,2), keys(3,2,i)))
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if (degree_x2 > 3.and. degree_x2 <5) then
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cycle
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else if (degree_x2 == 4)then
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cycle
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else if(degree_x2 == 2)then
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connected_to_ref_by_single = i
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return
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endif
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enddo
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return
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else
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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do l=2,Nint
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degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
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popcnt(xor( key(l,2), keys(l,2,i)))
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enddo
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if (degree_x2 > 3.and. degree_x2 <5) then
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cycle
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else if (degree_x2 == 4)then
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cycle
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else if(degree_x2 == 2)then
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connected_to_ref_by_single = i
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return
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endif
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enddo
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endif
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end
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