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https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 15:53:42 +02:00
430 lines
11 KiB
Fortran
430 lines
11 KiB
Fortran
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subroutine filter_not_connected(key1,key2,Nint,sze,idx)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns the array idx which contains the index of the
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!
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! determinants in the array key1 that DO NOT interact
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!
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! via the H operator with key2.
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!
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! idx(0) is the number of determinants that DO NOT interact with key1
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END_DOC
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integer, intent(in) :: Nint, sze
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integer(bit_kind), intent(in) :: key1(Nint,2,sze)
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integer(bit_kind), intent(in) :: key2(Nint,2)
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integer, intent(out) :: idx(0:sze)
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integer :: i,j,l
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integer :: degree_x2
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ASSERT (Nint > 0)
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ASSERT (sze >= 0)
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l=1
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if (Nint==1) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
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+ popcnt( xor( key1(1,2,i), key2(1,2)))
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if (degree_x2 > 4) then
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idx(l) = i
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l = l+1
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else
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cycle
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endif
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enddo
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else if (Nint==2) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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popcnt(xor( key1(2,2,i), key2(2,2)))
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if (degree_x2 > 4) then
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idx(l) = i
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l = l+1
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else
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cycle
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endif
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enddo
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else if (Nint==3) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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popcnt(xor( key1(2,2,i), key2(2,2))) + &
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popcnt(xor( key1(3,1,i), key2(3,1))) + &
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popcnt(xor( key1(3,2,i), key2(3,2)))
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if (degree_x2 > 4) then
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idx(l) = i
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l = l+1
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else
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cycle
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endif
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enddo
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else
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = 0
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!DIR$ LOOP COUNT MIN(4)
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do j=1,Nint
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degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
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popcnt(xor( key1(j,2,i), key2(j,2)))
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if (degree_x2 > 4) then
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idx(l) = i
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l = l+1
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endif
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enddo
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if (degree_x2 <= 5) then
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exit
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endif
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enddo
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endif
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idx(0) = l-1
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end
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subroutine filter_connected(key1,key2,Nint,sze,idx)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Filters out the determinants that are not connected by H
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!
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! returns the array idx which contains the index of the
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!
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! determinants in the array key1 that interact
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!
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! via the H operator with key2.
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!
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! idx(0) is the number of determinants that interact with key1
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END_DOC
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integer, intent(in) :: Nint, sze
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integer(bit_kind), intent(in) :: key1(Nint,2,sze)
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integer(bit_kind), intent(in) :: key2(Nint,2)
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integer, intent(out) :: idx(0:sze)
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integer :: i,j,l
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integer :: degree_x2
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ASSERT (Nint > 0)
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ASSERT (sze >= 0)
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l=1
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if (Nint==1) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
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+ popcnt( xor( key1(1,2,i), key2(1,2)))
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if (degree_x2 > 4) then
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cycle
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else
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idx(l) = i
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l = l+1
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endif
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enddo
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else if (Nint==2) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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popcnt(xor( key1(2,2,i), key2(2,2)))
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if (degree_x2 > 4) then
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cycle
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else
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idx(l) = i
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l = l+1
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endif
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enddo
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else if (Nint==3) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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popcnt(xor( key1(2,2,i), key2(2,2))) + &
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popcnt(xor( key1(3,1,i), key2(3,1))) + &
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popcnt(xor( key1(3,2,i), key2(3,2)))
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if (degree_x2 > 4) then
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cycle
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else
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idx(l) = i
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l = l+1
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endif
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enddo
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else
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = 0
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!DIR$ LOOP COUNT MIN(4)
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do j=1,Nint
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degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
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popcnt(xor( key1(j,2,i), key2(j,2)))
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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 <= 5) then
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idx(l) = i
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l = l+1
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endif
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enddo
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endif
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idx(0) = l-1
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end
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subroutine getMobiles(key,key_mask, mobiles,Nint)
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use bitmasks
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implicit none
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integer(bit_kind),intent(in) :: key(Nint,2), key_mask(Nint,2)
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integer,intent(out) :: mobiles(2)
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integer,intent(in) :: Nint
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integer(bit_kind) :: mobileMask(Nint,2)
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integer :: list(Nint*bit_kind_size), nel,j
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do j=1,Nint
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mobileMask(j,1) = xor(key(j,1), key_mask(j,1))
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mobileMask(j,2) = xor(key(j,2), key_mask(j,2))
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end do
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call bitstring_to_list(mobileMask(1,1), list, nel, Nint)
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if(nel == 2) then
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mobiles(1) = list(1)
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mobiles(2) = list(2)
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else if(nel == 1) then
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mobiles(1) = list(1)
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call bitstring_to_list(mobileMask(1,2), list, nel, Nint)
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mobiles(2) = list(1) + mo_num
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else
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call bitstring_to_list(mobileMask(1,2), list, nel, Nint)
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mobiles(1) = list(1) + mo_num
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mobiles(2) = list(2) + mo_num
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end if
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end subroutine
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subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint, N_minilist
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integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2)
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integer, intent(out) :: N_microlist(0:mo_num*2), ptr_microlist(0:mo_num*2+1), idx_microlist(N_minilist*4)
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integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4)
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integer :: i,j,k,nt,n_element(2)
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integer :: list(Nint*bit_kind_size,2)
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integer, allocatable :: cur_microlist(:)
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allocate (cur_microlist(0:mo_num*2+1))
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integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
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integer :: mo_num_2
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mo_num_2 = mo_num+mo_num
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do i=1,Nint
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key_mask_neg(i,1) = not(key_mask(i,1))
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key_mask_neg(i,2) = not(key_mask(i,2))
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end do
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do i=0,mo_num_2
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N_microlist(i) = 0
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enddo
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do i=1, N_minilist
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do j=1,Nint
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mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
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mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
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end do
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call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
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call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
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if(n_element(1) + n_element(2) /= 4) then
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N_microlist(0) = N_microlist(0) + 1
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else
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do j=1,n_element(1)
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nt = list(j,1)
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N_microlist(nt) = N_microlist(nt) + 1
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end do
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do j=1,n_element(2)
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nt = list(j,2) + mo_num
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N_microlist(nt) = N_microlist(nt) + 1
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end do
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end if
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end do
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ptr_microlist(0) = 1
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do i=1,mo_num_2+1
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ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1)
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end do
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do i=0,mo_num_2+1
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cur_microlist(i) = ptr_microlist(i)
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end do
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do i=1, N_minilist
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do j=1,Nint
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mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
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mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
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end do
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call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
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call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
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if(n_element(1) + n_element(2) /= 4) then
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idx_microlist(cur_microlist(0)) = i
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do k=1,Nint
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microlist(k,1,cur_microlist(0)) = minilist(k,1,i)
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microlist(k,2,cur_microlist(0)) = minilist(k,2,i)
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enddo
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cur_microlist(0) = cur_microlist(0) + 1
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else
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do j=1,n_element(1)
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nt = list(j,1)
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idx_microlist(cur_microlist(nt)) = i
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! TODO : Page faults
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do k=1,Nint
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microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
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microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
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enddo
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cur_microlist(nt) = cur_microlist(nt) + 1
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end do
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do j=1,n_element(2)
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nt = list(j,2) + mo_num
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idx_microlist(cur_microlist(nt)) = i
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do k=1,Nint
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microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
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microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
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enddo
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cur_microlist(nt) = cur_microlist(nt) + 1
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end do
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end if
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end do
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deallocate(cur_microlist)
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end subroutine
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subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
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use bitmasks
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BEGIN_DOC
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! Returns the array idx which contains the index of the
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!
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! determinants in the array key1 that interact
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!
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! via the H operator with key2.
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!
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! idx(0) is the number of determinants that interact with key1
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END_DOC
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implicit none
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integer, intent(in) :: Nint, sze
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integer(bit_kind), intent(in) :: key1(Nint,2,sze)
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integer(bit_kind), intent(in) :: key2(Nint,2)
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integer, intent(out) :: idx(0:sze)
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integer :: i,l,m
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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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ASSERT (sze > 0)
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l=1
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if (Nint==1) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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popcnt(xor( key1(1,2,i), key2(1,2)))
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if (degree_x2 <= 4) then
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idx(l) = i
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l = l+1
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endif
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enddo
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else if (Nint==2) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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popcnt(xor( key1(2,2,i), key2(2,2)))
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if (degree_x2 <= 4) then
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idx(l) = i
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l = l+1
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endif
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enddo
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else if (Nint==3) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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popcnt(xor( key1(2,2,i), key2(2,2))) + &
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popcnt(xor( key1(3,1,i), key2(3,1))) + &
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popcnt(xor( key1(3,2,i), key2(3,2)))
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if (degree_x2 <= 4) then
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idx(l) = i
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l = l+1
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endif
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enddo
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else
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!DIR$ LOOP COUNT (1000)
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outer: do i=1,sze
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degree_x2 = 0
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!DIR$ LOOP COUNT MIN(4)
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do m=1,Nint
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if ( key1(m,1,i) /= key2(m,1)) then
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degree_x2 = degree_x2+ popcnt(xor( key1(m,1,i), key2(m,1)))
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endif
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if ( key1(m,2,i) /= key2(m,2)) then
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degree_x2 = degree_x2+ popcnt(xor( key1(m,2,i), key2(m,2)))
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endif
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if (degree_x2 > 4) then
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cycle outer
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endif
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enddo
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idx(l) = i
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l = l+1
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enddo outer
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endif
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idx(0) = l-1
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end
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