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https://github.com/LCPQ/quantum_package
synced 2025-01-03 18:16:12 +01:00
Added sorting with 3 1st electrons
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94cb029ba6
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@ -153,6 +153,7 @@ let run ezfio_filename =
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let tasks = [
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Nuclei ;
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Ao_basis;
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Electrons ;
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Bielec_integrals ;
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Hartree_fock ;
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@ -368,6 +368,166 @@ END_PROVIDER
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END_PROVIDER
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subroutine int_of_3_highest_electrons( det_in, res, Nint )
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implicit none
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use bitmasks
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integer,intent(in) :: Nint
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integer(bit_kind) :: det_in(Nint)
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integer*8 :: res
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BEGIN_DOC
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! Returns an integer*8 as :
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!
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! |_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
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!
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! |0<--- i1 ---><--- i2 ---><--- i3 --->|
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!
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! It encodes the value of the indices of the 3 highest MOs
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! in descending order
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!
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END_DOC
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integer :: i, k, icount
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integer(bit_kind) :: ix
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res = 0_8
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icount = 3
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do k=Nint,1,-1
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ix = det_in(k)
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do while (ix /= 0_bit_kind)
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i = bit_kind_size-1-leadz(ix)
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ix = ibclr(ix,i)
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res = ior(ishft(res, 21), i+ishft(k-1,bit_kind_shift))
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icount -= 1
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if (icount == 0) then
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return
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endif
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enddo
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enddo
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end
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subroutine filter_3_highest_electrons( det_in, det_out, Nint )
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implicit none
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use bitmasks
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integer,intent(in) :: Nint
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integer(bit_kind) :: det_in(Nint), det_out(Nint)
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BEGIN_DOC
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! Returns a determinant with only the 3 highest electrons
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END_DOC
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integer :: i, k, icount
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integer(bit_kind) :: ix
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det_out = 0_8
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icount = 3
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do k=Nint,1,-1
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ix = det_in(k)
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do while (ix /= 0_bit_kind)
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i = bit_kind_size-1-leadz(ix)
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ix = ibclr(ix,i)
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det_out(k) = ibset(det_out(k),i)
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icount -= 1
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if (icount == 0) then
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return
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endif
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enddo
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enddo
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end
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_ab, (N_int,2,N_det) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_ab, (N_det,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_det_sorted_next_ab, (2,N_det) ]
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implicit none
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BEGIN_DOC
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! Determinants on which we apply <i|H|j>.
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! They are sorted by the 3 highest electrons in the alpha part,
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! then by the 3 highest electrons in the beta part to accelerate
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! the research of connected determinants.
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END_DOC
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integer :: i,j,k
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integer, allocatable :: iorder(:)
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integer*8, allocatable :: bit_tmp(:)
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integer*8, external :: det_search_key
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allocate ( iorder(N_det), bit_tmp(N_det) )
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! Sort alpha dets
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! ---------------
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integer(bit_kind) :: det_tmp(N_int)
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do i=1,N_det
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iorder(i) = i
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call int_of_3_highest_electrons(psi_det(1,1,i),bit_tmp(i),N_int)
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enddo
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call i8sort(bit_tmp,iorder,N_det)
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!DIR$ IVDEP
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do i=1,N_det
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do j=1,N_int
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psi_det_sorted_ab(j,1,i) = psi_det(j,1,iorder(i))
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psi_det_sorted_ab(j,2,i) = psi_det(j,2,iorder(i))
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enddo
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do k=1,N_states
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psi_coef_sorted_ab(i,k) = psi_coef(iorder(i),k)
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enddo
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enddo
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! Find next alpha
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! ---------------
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integer :: next
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next = N_det+1
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psi_det_sorted_next_ab(1,N_det) = next
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do i=N_det-1,1,-1
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if (bit_tmp(i) /= bit_tmp(i+1)) then
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next = i+1
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endif
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psi_det_sorted_next_ab(1,i) = next
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enddo
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! Sort beta dets
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! --------------
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integer :: istart, iend
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integer(bit_kind), allocatable :: psi_det_sorted_ab_temp (:,:)
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allocate ( psi_det_sorted_ab_temp (N_int,N_det) )
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do i=1,N_det
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do j=1,N_int
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psi_det_sorted_ab_temp(j,i) = psi_det_sorted_ab(j,2,i)
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enddo
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iorder(i) = i
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call int_of_3_highest_electrons(psi_det_sorted_ab_temp(1,i),bit_tmp(i),N_int)
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enddo
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istart=1
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do while ( istart<N_det )
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iend = psi_det_sorted_next_ab(1,istart)
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call i8sort(bit_tmp(istart),iorder(istart),iend-istart)
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!DIR$ IVDEP
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do i=istart,iend-1
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do j=1,N_int
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psi_det_sorted_ab(j,2,i) = psi_det_sorted_ab_temp(j,iorder(i))
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enddo
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do k=1,N_states
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psi_coef_sorted_ab(i,k) = psi_coef(iorder(i),k)
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enddo
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enddo
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next = iend
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psi_det_sorted_next_ab(2,iend-1) = next
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do i=iend-2,1,-1
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if (bit_tmp(i) /= bit_tmp(i+1)) then
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next = i+1
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endif
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psi_det_sorted_next_ab(2,i) = next
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enddo
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istart = iend
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enddo
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deallocate(iorder, bit_tmp, psi_det_sorted_ab_temp)
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END_PROVIDER
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!==============================================================================!
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! !
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! Read/write routines !
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@ -98,6 +98,68 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
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end
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subroutine filter_connected_sorted_ab(key1,key2,next,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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! returns the array idx which contains the index of the
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! determinants in the array key1 that interact
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! via the H operator with key2.
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! idx(0) is the number of determinants that interact with key1
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!
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! Determinants are taken from the psi_det_sorted_ab array
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END_DOC
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integer, intent(in) :: Nint, sze
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integer, intent(in) :: next(2,N_det)
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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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integer(bit_kind) :: det3_1(Nint,2), det3_2(Nint,2)
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ASSERT (Nint > 0)
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ASSERT (sze >= 0)
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l=1
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call filter_3_highest_electrons( key2(1,1), det3_2(1,1), Nint)
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if (Nint==1) then
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i = 1
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do while ( i<= sze )
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call filter_3_highest_electrons( key1(1,1,i), det3_1(1,1), Nint)
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degree_x2 = popcnt( xor( det3_1(1,1), det3_2(1,1)))
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if (degree_x2 > 4) then
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i = next(1,i)
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cycle
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else
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degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1)) )
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if (degree_x2 <= 4) then
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degree_x2 += 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 += 1
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endif
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endif
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i += 1
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endif
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enddo
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else
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print *, 'Not implemented', irp_here
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stop 1
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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_davidson(key1,key2,Nint,sze,idx)
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use bitmasks
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implicit none
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@ -60,3 +60,101 @@ END_PROVIDER
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_selectors_ab, (N_int,2,psi_selectors_size) ]
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&BEGIN_PROVIDER [ double precision, psi_selectors_coef_ab, (psi_selectors_size,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_selectors_next_ab, (2,psi_selectors_size) ]
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implicit none
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BEGIN_DOC
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! Determinants on which we apply <i|H|j>.
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! They are sorted by the 3 highest electrons in the alpha part,
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! then by the 3 highest electrons in the beta part to accelerate
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! the research of connected determinants.
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END_DOC
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integer :: i,j,k
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integer, allocatable :: iorder(:)
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integer*8, allocatable :: bit_tmp(:)
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integer*8, external :: det_search_key
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allocate ( iorder(N_det_selectors), bit_tmp(N_det_selectors) )
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! Sort alpha dets
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! ---------------
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integer(bit_kind) :: det_tmp(N_int)
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do i=1,N_det_selectors
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iorder(i) = i
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call int_of_3_highest_electrons(psi_selectors(1,1,i),bit_tmp(i),N_int)
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enddo
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call i8sort(bit_tmp,iorder,N_det_selectors)
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!DIR$ IVDEP
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do i=1,N_det_selectors
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do j=1,N_int
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psi_selectors_ab(j,1,i) = psi_selectors(j,1,iorder(i))
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psi_selectors_ab(j,2,i) = psi_selectors(j,2,iorder(i))
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enddo
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do k=1,N_states
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psi_coef_sorted_ab(i,k) = psi_selectors_coef(iorder(i),k)
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enddo
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enddo
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! Find next alpha
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! ---------------
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integer :: next
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next = N_det_selectors+1
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psi_selectors_next_ab(1,N_det_selectors) = next
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do i=N_det_selectors-1,1,-1
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if (bit_tmp(i) /= bit_tmp(i+1)) then
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next = i+1
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endif
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psi_selectors_next_ab(1,i) = next
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enddo
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! Sort beta dets
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! --------------
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integer :: istart, iend
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integer(bit_kind), allocatable :: psi_selectors_ab_temp (:,:)
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allocate ( psi_selectors_ab_temp (N_int,N_det_selectors) )
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do i=1,N_det_selectors
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do j=1,N_int
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psi_selectors_ab_temp(j,i) = psi_selectors_ab(j,2,i)
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enddo
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iorder(i) = i
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call int_of_3_highest_electrons(psi_selectors_ab_temp(1,i),bit_tmp(i),N_int)
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enddo
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istart=1
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do while ( istart<N_det_selectors )
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iend = psi_selectors_next_ab(1,istart)
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call i8sort(bit_tmp(istart),iorder(istart),iend-istart)
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!DIR$ IVDEP
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do i=istart,iend-1
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do j=1,N_int
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psi_selectors_ab(j,2,i) = psi_selectors_ab_temp(j,iorder(i))
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enddo
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do k=1,N_states
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psi_coef_sorted_ab(i,k) = psi_coef(iorder(i),k)
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enddo
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enddo
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next = iend
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psi_selectors_next_ab(2,iend-1) = next
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do i=iend-2,1,-1
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if (bit_tmp(i) /= bit_tmp(i+1)) then
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next = i+1
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endif
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psi_selectors_next_ab(2,i) = next
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enddo
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istart = iend
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enddo
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deallocate(iorder, bit_tmp, psi_selectors_ab_temp)
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END_PROVIDER
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