mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-11 06:03:30 +01:00
1326 lines
38 KiB
Fortran
1326 lines
38 KiB
Fortran
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!==============================================================================!
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! !
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! Independent alpha/beta parts !
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! !
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!==============================================================================!
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use bitmasks
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integer*8 function spin_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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! Returns 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)
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integer(bit_kind), parameter :: unsigned_shift = -huge(1_bit_kind) ! 100...00
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integer :: i
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spin_det_search_key = det(1)
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do i=2,Nint
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spin_det_search_key = ieor(spin_det_search_key,det(i))
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enddo
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spin_det_search_key = spin_det_search_key+unsigned_shift
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end
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! List of $\alpha$ determinants of psi_det
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END_DOC
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integer :: i,k
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do i=1,N_det
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do k=1,N_int
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psi_det_alpha(k,i) = psi_det(k,1,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! List of $\beta$ determinants of psi_det
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END_DOC
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integer :: i,k
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do i=1,N_det
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do k=1,N_int
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psi_det_beta(k,i) = psi_det(k,2,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_TEMPLATE
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_$alpha_unique, (N_int,psi_det_size) ]
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&BEGIN_PROVIDER [ integer, N_det_$alpha_unique ]
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implicit none
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BEGIN_DOC
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! Unique $\\$alpha$ 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 :: last_key
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integer*8, external :: spin_det_search_key
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logical,allocatable :: duplicate(:)
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allocate ( iorder(N_det), bit_tmp(N_det), duplicate(N_det) )
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
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do i=1,N_det
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iorder(i) = i
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bit_tmp(i) = spin_det_search_key(psi_det_$alpha(1,i),N_int)
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enddo
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!$OMP END PARALLEL DO
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call i8sort(bit_tmp,iorder,N_det)
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N_det_$alpha_unique = 0
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last_key = 0_8
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do i=1,N_det
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last_key = bit_tmp(i)
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N_det_$alpha_unique += 1
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do k=1,N_int
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psi_det_$alpha_unique(k,N_det_$alpha_unique) = psi_det_$alpha(k,iorder(i))
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enddo
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duplicate(i) = .False.
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enddo
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j=1
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do i=1,N_det_$alpha_unique-1
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if (duplicate(i)) then
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cycle
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endif
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j = i+1
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do while (bit_tmp(j)==bit_tmp(i))
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if (duplicate(j)) then
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j += 1
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cycle
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endif
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duplicate(j) = .True.
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do k=1,N_int
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if (psi_det_$alpha_unique(k,i) /= psi_det_$alpha_unique(k,j)) then
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duplicate(j) = .False.
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exit
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endif
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enddo
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j+=1
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if (j > N_det_$alpha_unique) then
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exit
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endif
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enddo
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enddo
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j=1
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do i=2,N_det_$alpha_unique
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if (duplicate(i)) then
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cycle
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else
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j += 1
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psi_det_$alpha_unique(:,j) = psi_det_$alpha_unique(:,i)
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endif
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enddo
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N_det_$alpha_unique = j
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call write_int(6,N_det_$alpha_unique,'Number of unique $alpha determinants')
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deallocate (iorder, bit_tmp, duplicate)
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END_PROVIDER
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SUBST [ alpha ]
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alpha ;;
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beta ;;
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END_TEMPLATE
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integer function get_index_in_psi_det_alpha_unique(key,Nint)
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use bitmasks
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BEGIN_DOC
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! Returns the index of the determinant in the :c:data:`psi_det_alpha_unique` array
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END_DOC
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key(Nint)
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integer :: i, ibegin, iend, istep, l
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integer(8) :: det_ref, det_search
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integer(8), external :: spin_det_search_key
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logical :: in_wavefunction
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in_wavefunction = .False.
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get_index_in_psi_det_alpha_unique = 0
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ibegin = 1
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iend = N_det_alpha_unique + 1
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!DIR$ FORCEINLINE
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det_ref = spin_det_search_key(key,Nint)
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!DIR$ FORCEINLINE
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det_search = spin_det_search_key(psi_det_alpha_unique(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 = spin_det_search_key(psi_det_alpha_unique(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 (spin_det_search_key(psi_det_alpha_unique(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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i += 1
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ASSERT (i <= N_det_alpha_unique)
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!DIR$ FORCEINLINE
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do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
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if (key(1) /= psi_det_alpha_unique(1,i)) then
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continue
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else
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in_wavefunction = .True.
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!DIR$ IVDEP
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!DIR$ LOOP COUNT MIN(3)
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do l=2,Nint
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if (key(l) /= psi_det_alpha_unique(l,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_alpha_unique = 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_alpha_unique) then
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ASSERT (get_index_in_psi_det_alpha_unique > 0)
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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 get_index_in_psi_det_beta_unique(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 :c:data:`psi_det_beta_unique` array
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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)
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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 :: spin_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_beta_unique = 0
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ibegin = 1
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iend = N_det_beta_unique + 1
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!DIR$ FORCEINLINE
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det_ref = spin_det_search_key(key,Nint)
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!DIR$ FORCEINLINE
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det_search = spin_det_search_key(psi_det_beta_unique(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 = spin_det_search_key(psi_det_beta_unique(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 (spin_det_search_key(psi_det_beta_unique(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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i += 1
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ASSERT (i <= N_det_beta_unique)
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!DIR$ FORCEINLINE
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do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
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if (key(1) /= psi_det_beta_unique(1,i)) then
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continue
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else
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in_wavefunction = .True.
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!DIR$ IVDEP
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!DIR$ LOOP COUNT MIN(3)
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do l=2,Nint
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if (key(l) /= psi_det_beta_unique(l,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_beta_unique = 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_beta_unique) then
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ASSERT (get_index_in_psi_det_beta_unique > 0)
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return
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endif
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enddo
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end
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subroutine write_spindeterminants
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use bitmasks
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implicit none
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integer(8), allocatable :: tmpdet(:,:)
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integer :: N_int2
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integer :: i,j,k
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integer(8) :: det_8(100)
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integer(bit_kind) :: det_bk((100*8)/bit_kind)
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equivalence (det_8, det_bk)
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N_int2 = (N_int*bit_kind)/8
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call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
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call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
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call ezfio_set_spindeterminants_n_det(N_det)
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call ezfio_set_spindeterminants_n_int(N_int)
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call ezfio_set_spindeterminants_bit_kind(bit_kind)
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call ezfio_set_spindeterminants_n_states(N_states)
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allocate(tmpdet(N_int2,N_det_alpha_unique))
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do i=1,N_det_alpha_unique
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do k=1,N_int
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det_bk(k) = psi_det_alpha_unique(k,i)
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enddo
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do k=1,N_int2
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tmpdet(k,i) = det_8(k)
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique)
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deallocate(tmpdet)
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allocate(tmpdet(N_int2,N_det_beta_unique))
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do i=1,N_det_beta_unique
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do k=1,N_int
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det_bk(k) = psi_det_beta_unique(k,i)
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enddo
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do k=1,N_int2
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tmpdet(k,i) = det_8(k)
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
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deallocate(tmpdet)
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call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
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call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
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call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
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end
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BEGIN_PROVIDER [ double precision, det_alpha_norm, (N_det_alpha_unique) ]
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&BEGIN_PROVIDER [ double precision, det_beta_norm, (N_det_beta_unique) ]
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implicit none
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BEGIN_DOC
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! Norm of the $\alpha$ and $\beta$ spin determinants in the wave function:
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!
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! $||D_\alpha||_i = \sum_j C_{ij}^2$
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END_DOC
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integer :: i,j,k,l
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double precision :: f
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det_alpha_norm = 0.d0
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det_beta_norm = 0.d0
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do k=1,N_det
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i = psi_bilinear_matrix_rows(k)
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j = psi_bilinear_matrix_columns(k)
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f = 0.d0
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do l=1,N_states
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f += psi_bilinear_matrix_values(k,l)*psi_bilinear_matrix_values(k,l) * state_average_weight(l)
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enddo
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det_alpha_norm(i) += f
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det_beta_norm(j) += f
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enddo
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det_alpha_norm = det_alpha_norm
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det_beta_norm = det_beta_norm
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END_PROVIDER
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!==============================================================================!
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! !
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! Alpha x Beta Matrix !
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! !
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!==============================================================================!
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BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_rows , (N_det) ]
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&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns, (N_det) ]
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&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order , (N_det) ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
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! $D_\alpha^\dagger.C.D_\beta$
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!
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! Rows are $\alpha$ determinants and columns are $\beta$.
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!
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! Order refers to psi_det
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END_DOC
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integer :: i,j,k, l
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integer(bit_kind) :: tmp_det(N_int,2)
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integer, external :: get_index_in_psi_det_sorted_bit
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PROVIDE psi_coef_sorted_bit
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integer*8, allocatable :: to_sort(:)
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integer, external :: get_index_in_psi_det_alpha_unique
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integer, external :: get_index_in_psi_det_beta_unique
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allocate(to_sort(N_det))
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l)
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do k=1,N_det
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i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int)
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ASSERT (i>0)
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ASSERT (i<=N_det_alpha_unique)
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j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
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ASSERT (j>0)
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ASSERT (j<=N_det_beta_unique)
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do l=1,N_states
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||
|
psi_bilinear_matrix_values(k,l) = psi_coef(k,l)
|
||
|
enddo
|
||
|
psi_bilinear_matrix_rows(k) = i
|
||
|
psi_bilinear_matrix_columns(k) = j
|
||
|
to_sort(k) = int(N_det_alpha_unique,8) * int(j-1,8) + int(i,8)
|
||
|
ASSERT (to_sort(k) > 0_8)
|
||
|
psi_bilinear_matrix_order(k) = k
|
||
|
enddo
|
||
|
!$OMP END PARALLEL DO
|
||
|
call i8sort(to_sort, psi_bilinear_matrix_order, N_det)
|
||
|
!$OMP PARALLEL
|
||
|
!$OMP SINGLE
|
||
|
call iset_order(psi_bilinear_matrix_rows,psi_bilinear_matrix_order,N_det)
|
||
|
!$OMP END SINGLE
|
||
|
!$OMP SINGLE
|
||
|
call iset_order(psi_bilinear_matrix_columns,psi_bilinear_matrix_order,N_det)
|
||
|
!$OMP END SINGLE
|
||
|
!$OMP DO
|
||
|
do l=1,N_states
|
||
|
call dset_order(psi_bilinear_matrix_values(1,l),psi_bilinear_matrix_order,N_det)
|
||
|
enddo
|
||
|
!$OMP END DO
|
||
|
!$OMP END PARALLEL
|
||
|
deallocate(to_sort)
|
||
|
ASSERT (minval(psi_bilinear_matrix_rows) == 1)
|
||
|
ASSERT (minval(psi_bilinear_matrix_columns) == 1)
|
||
|
ASSERT (minval(psi_bilinear_matrix_order) == 1)
|
||
|
ASSERT (maxval(psi_bilinear_matrix_rows) == N_det_alpha_unique)
|
||
|
ASSERT (maxval(psi_bilinear_matrix_columns) == N_det_beta_unique)
|
||
|
ASSERT (maxval(psi_bilinear_matrix_order) == N_det)
|
||
|
|
||
|
END_PROVIDER
|
||
|
|
||
|
|
||
|
BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_reverse , (N_det) ]
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Order which allows to go from :c:data:`psi_bilinear_matrix` to :c:data:`psi_det`
|
||
|
END_DOC
|
||
|
integer :: k
|
||
|
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k)
|
||
|
do k=1,N_det
|
||
|
psi_bilinear_matrix_order_reverse(psi_bilinear_matrix_order(k)) = k
|
||
|
enddo
|
||
|
!$OMP END PARALLEL DO
|
||
|
ASSERT (minval(psi_bilinear_matrix_order) == 1)
|
||
|
ASSERT (maxval(psi_bilinear_matrix_order) == N_det)
|
||
|
END_PROVIDER
|
||
|
|
||
|
|
||
|
BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1) ]
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
||
|
!
|
||
|
! $D_\alpha^\dagger.C.D_\beta$
|
||
|
!
|
||
|
! Rows are $\alpha$ determinants and columns are $\beta$.
|
||
|
!
|
||
|
! Order refers to :c:data:`psi_det`
|
||
|
END_DOC
|
||
|
integer :: i,j,k, l
|
||
|
|
||
|
l = psi_bilinear_matrix_columns(1)
|
||
|
psi_bilinear_matrix_columns_loc(l) = 1
|
||
|
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k,l)
|
||
|
do k=2,N_det
|
||
|
if (psi_bilinear_matrix_columns(k) == psi_bilinear_matrix_columns(k-1)) then
|
||
|
cycle
|
||
|
else
|
||
|
l = psi_bilinear_matrix_columns(k)
|
||
|
psi_bilinear_matrix_columns_loc(l) = k
|
||
|
endif
|
||
|
if (psi_bilinear_matrix_columns(k) < 1) then
|
||
|
stop '(psi_bilinear_matrix_columns(k) < 1)'
|
||
|
endif
|
||
|
enddo
|
||
|
!$OMP END PARALLEL DO
|
||
|
psi_bilinear_matrix_columns_loc(N_det_beta_unique+1) = N_det+1
|
||
|
ASSERT (minval(psi_bilinear_matrix_columns_loc) == 1)
|
||
|
ASSERT (maxval(psi_bilinear_matrix_columns_loc) == N_det+1)
|
||
|
|
||
|
END_PROVIDER
|
||
|
|
||
|
BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_states) ]
|
||
|
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows , (N_det) ]
|
||
|
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_columns, (N_det) ]
|
||
|
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_order , (N_det) ]
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Transpose of :c:data:`psi_bilinear_matrix`
|
||
|
!
|
||
|
! $D_\beta^\dagger.C^\dagger.D_\alpha$
|
||
|
!
|
||
|
! Rows are $\alpha$ determinants and columns are $\beta$, but the matrix is stored in row major
|
||
|
! format.
|
||
|
END_DOC
|
||
|
integer :: i,j,k,l
|
||
|
|
||
|
PROVIDE psi_coef_sorted_bit
|
||
|
|
||
|
integer*8, allocatable :: to_sort(:)
|
||
|
allocate(to_sort(N_det))
|
||
|
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l)
|
||
|
do l=1,N_states
|
||
|
!$OMP DO
|
||
|
do k=1,N_det
|
||
|
psi_bilinear_matrix_transp_values (k,l) = psi_bilinear_matrix_values (k,l)
|
||
|
enddo
|
||
|
!$OMP ENDDO NOWAIT
|
||
|
enddo
|
||
|
!$OMP DO
|
||
|
do k=1,N_det
|
||
|
psi_bilinear_matrix_transp_columns(k) = psi_bilinear_matrix_columns(k)
|
||
|
ASSERT (psi_bilinear_matrix_transp_columns(k) > 0)
|
||
|
ASSERT (psi_bilinear_matrix_transp_columns(k) <= N_det)
|
||
|
|
||
|
psi_bilinear_matrix_transp_rows (k) = psi_bilinear_matrix_rows (k)
|
||
|
ASSERT (psi_bilinear_matrix_transp_rows(k) > 0)
|
||
|
ASSERT (psi_bilinear_matrix_transp_rows(k) <= N_det)
|
||
|
|
||
|
i = psi_bilinear_matrix_transp_columns(k)
|
||
|
j = psi_bilinear_matrix_transp_rows (k)
|
||
|
to_sort(k) = int(N_det_beta_unique,8) * int(j-1,8) + int(i,8)
|
||
|
ASSERT (to_sort(k) > 0)
|
||
|
psi_bilinear_matrix_transp_order(k) = k
|
||
|
enddo
|
||
|
!$OMP ENDDO
|
||
|
!$OMP END PARALLEL
|
||
|
call i8radix_sort(to_sort, psi_bilinear_matrix_transp_order, N_det,-1)
|
||
|
call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det)
|
||
|
call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det)
|
||
|
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(l)
|
||
|
do l=1,N_states
|
||
|
call dset_order(psi_bilinear_matrix_transp_values(1,l),psi_bilinear_matrix_transp_order,N_det)
|
||
|
enddo
|
||
|
!$OMP END PARALLEL DO
|
||
|
deallocate(to_sort)
|
||
|
ASSERT (minval(psi_bilinear_matrix_transp_columns) == 1)
|
||
|
ASSERT (minval(psi_bilinear_matrix_transp_rows) == 1)
|
||
|
ASSERT (minval(psi_bilinear_matrix_transp_order) == 1)
|
||
|
ASSERT (maxval(psi_bilinear_matrix_transp_columns) == N_det_beta_unique)
|
||
|
ASSERT (maxval(psi_bilinear_matrix_transp_rows) == N_det_alpha_unique)
|
||
|
ASSERT (maxval(psi_bilinear_matrix_transp_order) == N_det)
|
||
|
|
||
|
END_PROVIDER
|
||
|
|
||
|
BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows_loc, (N_det_alpha_unique+1) ]
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Location of the columns in the :c:data:`psi_bilinear_matrix`
|
||
|
END_DOC
|
||
|
integer :: i,j,k, l
|
||
|
|
||
|
l = psi_bilinear_matrix_transp_rows(1)
|
||
|
psi_bilinear_matrix_transp_rows_loc(l) = 1
|
||
|
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k,l)
|
||
|
do k=2,N_det
|
||
|
if (psi_bilinear_matrix_transp_rows(k) == psi_bilinear_matrix_transp_rows(k-1)) then
|
||
|
cycle
|
||
|
else
|
||
|
l = psi_bilinear_matrix_transp_rows(k)
|
||
|
psi_bilinear_matrix_transp_rows_loc(l) = k
|
||
|
endif
|
||
|
enddo
|
||
|
!$OMP END PARALLEL DO
|
||
|
psi_bilinear_matrix_transp_rows_loc(N_det_alpha_unique+1) = N_det+1
|
||
|
ASSERT (minval(psi_bilinear_matrix_transp_rows_loc) == 1)
|
||
|
ASSERT (maxval(psi_bilinear_matrix_transp_rows_loc) == N_det+1)
|
||
|
|
||
|
END_PROVIDER
|
||
|
|
||
|
BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_transp_reverse , (N_det) ]
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Order which allows to go from :c:data:`psi_bilinear_matrix_order_transp` to
|
||
|
! :c:data:`psi_bilinear_matrix`
|
||
|
END_DOC
|
||
|
integer :: k
|
||
|
psi_bilinear_matrix_order_transp_reverse = -1
|
||
|
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k)
|
||
|
do k=1,N_det
|
||
|
psi_bilinear_matrix_order_transp_reverse(psi_bilinear_matrix_transp_order(k)) = k
|
||
|
enddo
|
||
|
!$OMP END PARALLEL DO
|
||
|
ASSERT (minval(psi_bilinear_matrix_order_transp_reverse) == 1)
|
||
|
ASSERT (maxval(psi_bilinear_matrix_order_transp_reverse) == N_det)
|
||
|
END_PROVIDER
|
||
|
|
||
|
|
||
|
BEGIN_PROVIDER [ double precision, psi_bilinear_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Coefficient matrix if the wave function is expressed in a bilinear form :
|
||
|
!
|
||
|
! $D_\alpha^\dagger.C.D_\beta$
|
||
|
END_DOC
|
||
|
integer :: i,j,k,istate
|
||
|
psi_bilinear_matrix = 0.d0
|
||
|
do k=1,N_det
|
||
|
i = psi_bilinear_matrix_rows(k)
|
||
|
j = psi_bilinear_matrix_columns(k)
|
||
|
do istate=1,N_states
|
||
|
psi_bilinear_matrix(i,j,istate) = psi_bilinear_matrix_values(k,istate)
|
||
|
enddo
|
||
|
enddo
|
||
|
END_PROVIDER
|
||
|
|
||
|
subroutine create_wf_of_psi_bilinear_matrix(truncate)
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Generates a wave function containing all possible products
|
||
|
! of $\alpha$ and $\beta$ determinants
|
||
|
END_DOC
|
||
|
logical, intent(in) :: truncate
|
||
|
integer :: i,j,k
|
||
|
integer(bit_kind) :: tmp_det(N_int,2)
|
||
|
integer :: idx
|
||
|
integer, external :: get_index_in_psi_det_sorted_bit
|
||
|
double precision :: norm(N_states)
|
||
|
PROVIDE psi_bilinear_matrix
|
||
|
|
||
|
call generate_all_alpha_beta_det_products
|
||
|
norm = 0.d0
|
||
|
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||
|
!$OMP PRIVATE(i,j,k,idx,tmp_det) &
|
||
|
!$OMP SHARED(N_det_alpha_unique, N_det_beta_unique, N_det, &
|
||
|
!$OMP N_int, N_states, norm, psi_det_beta_unique, &
|
||
|
!$OMP psi_det_alpha_unique, psi_bilinear_matrix, &
|
||
|
!$OMP psi_coef_sorted_bit)
|
||
|
do j=1,N_det_beta_unique
|
||
|
do k=1,N_int
|
||
|
tmp_det(k,2) = psi_det_beta_unique(k,j)
|
||
|
enddo
|
||
|
do i=1,N_det_alpha_unique
|
||
|
do k=1,N_int
|
||
|
tmp_det(k,1) = psi_det_alpha_unique(k,i)
|
||
|
enddo
|
||
|
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
|
||
|
if (idx > 0) then
|
||
|
do k=1,N_states
|
||
|
psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k)
|
||
|
!$OMP ATOMIC
|
||
|
norm(k) += psi_bilinear_matrix(i,j,k)*psi_bilinear_matrix(i,j,k)
|
||
|
enddo
|
||
|
endif
|
||
|
enddo
|
||
|
enddo
|
||
|
!$OMP END PARALLEL DO
|
||
|
|
||
|
do k=1,N_states
|
||
|
norm(k) = 1.d0/dsqrt(norm(k))
|
||
|
do i=1,N_det
|
||
|
psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
|
||
|
enddo
|
||
|
enddo
|
||
|
psi_det = psi_det_sorted_bit
|
||
|
psi_coef = psi_coef_sorted_bit
|
||
|
TOUCH psi_det psi_coef
|
||
|
psi_det = psi_det_sorted
|
||
|
psi_coef = psi_coef_sorted
|
||
|
norm(1) = 0.d0
|
||
|
do i=1,N_det
|
||
|
norm(1) += psi_average_norm_contrib_sorted(i)
|
||
|
if (truncate) then
|
||
|
if (norm(1) >= 1.d0) then
|
||
|
exit
|
||
|
endif
|
||
|
if (psi_average_norm_contrib_sorted(i) == 0.d0) then
|
||
|
exit
|
||
|
endif
|
||
|
endif
|
||
|
enddo
|
||
|
N_det = min(i,N_det)
|
||
|
SOFT_TOUCH psi_det psi_coef N_det
|
||
|
|
||
|
end
|
||
|
|
||
|
subroutine generate_all_alpha_beta_det_products
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Creates a wave function from all possible $\alpha \times \beta$ determinants
|
||
|
END_DOC
|
||
|
integer :: i,j,k,l
|
||
|
integer :: iproc
|
||
|
integer, external :: get_index_in_psi_det_sorted_bit
|
||
|
integer(bit_kind), allocatable :: tmp_det(:,:,:)
|
||
|
logical, external :: is_in_wavefunction
|
||
|
PROVIDE H_apply_buffer_allocated
|
||
|
|
||
|
!$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
|
||
|
!$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
|
||
|
!$OMP N_det) &
|
||
|
!$OMP PRIVATE(i,j,k,l,tmp_det,iproc)
|
||
|
!$ iproc = omp_get_thread_num()
|
||
|
allocate (tmp_det(N_int,2,N_det_alpha_unique))
|
||
|
!$OMP DO SCHEDULE(static,8)
|
||
|
do j=1,N_det_beta_unique
|
||
|
l = 1
|
||
|
do i=1,N_det_alpha_unique
|
||
|
do k=1,N_int
|
||
|
tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
|
||
|
tmp_det(k,2,l) = psi_det_beta_unique (k,j)
|
||
|
enddo
|
||
|
if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int)) then
|
||
|
l = l+1
|
||
|
endif
|
||
|
enddo
|
||
|
call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
|
||
|
enddo
|
||
|
!$OMP END DO
|
||
|
deallocate(tmp_det)
|
||
|
!$OMP END PARALLEL
|
||
|
call copy_H_apply_buffer_to_wf
|
||
|
SOFT_TOUCH psi_det psi_coef N_det
|
||
|
end
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
!
|
||
|
! Returns the indices of all the single and double excitations in the list of
|
||
|
! unique $\alpha$ determinants.
|
||
|
!
|
||
|
! Warning: The buffer is transposed.
|
||
|
!
|
||
|
END_DOC
|
||
|
integer, intent(in) :: Nint, size_buffer, idx(size_buffer)
|
||
|
integer(bit_kind), intent(in) :: buffer(Nint,size_buffer)
|
||
|
integer(bit_kind), intent(in) :: spindet(Nint)
|
||
|
integer, intent(out) :: singles(size_buffer)
|
||
|
integer, intent(out) :: doubles(size_buffer)
|
||
|
integer, intent(out) :: n_singles
|
||
|
integer, intent(out) :: n_doubles
|
||
|
|
||
|
select case (Nint)
|
||
|
case (1)
|
||
|
call get_all_spin_singles_and_doubles_1(buffer, idx, spindet(1), size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
case (2)
|
||
|
call get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
case (3)
|
||
|
call get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
case (4)
|
||
|
call get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
case default
|
||
|
call get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
end select
|
||
|
|
||
|
end
|
||
|
|
||
|
|
||
|
subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles, n_singles)
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
!
|
||
|
! Returns the indices of all the single excitations in the list of
|
||
|
! unique $\alpha$ determinants.
|
||
|
!
|
||
|
END_DOC
|
||
|
integer, intent(in) :: Nint, size_buffer, idx(size_buffer)
|
||
|
integer(bit_kind), intent(in) :: buffer(Nint,size_buffer)
|
||
|
integer(bit_kind), intent(in) :: spindet(Nint)
|
||
|
integer, intent(out) :: singles(size_buffer)
|
||
|
integer, intent(out) :: n_singles
|
||
|
|
||
|
select case (N_int)
|
||
|
case (1)
|
||
|
call get_all_spin_singles_1(buffer, idx, spindet(1), size_buffer, singles, n_singles)
|
||
|
return
|
||
|
case (2)
|
||
|
call get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||
|
case (3)
|
||
|
call get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||
|
case (4)
|
||
|
call get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||
|
case default
|
||
|
call get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||
|
end select
|
||
|
|
||
|
end
|
||
|
|
||
|
|
||
|
subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles, n_doubles)
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
!
|
||
|
! Returns the indices of all the double excitations in the list of
|
||
|
! unique $\alpha$ determinants.
|
||
|
!
|
||
|
END_DOC
|
||
|
integer, intent(in) :: Nint, size_buffer, idx(size_buffer)
|
||
|
integer(bit_kind), intent(in) :: buffer(Nint,size_buffer)
|
||
|
integer(bit_kind), intent(in) :: spindet(Nint)
|
||
|
integer, intent(out) :: doubles(size_buffer)
|
||
|
integer, intent(out) :: n_doubles
|
||
|
|
||
|
select case (N_int)
|
||
|
case (1)
|
||
|
call get_all_spin_doubles_1(buffer, idx, spindet(1), size_buffer, doubles, n_doubles)
|
||
|
case (2)
|
||
|
call get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||
|
case (3)
|
||
|
call get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||
|
case (4)
|
||
|
call get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||
|
case default
|
||
|
call get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||
|
end select
|
||
|
|
||
|
end
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
subroutine copy_psi_bilinear_to_psi(psi, isize)
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Overwrites :c:data:`psi_det` and :c:data:`psi_coef` with the wave function
|
||
|
! in bilinear order
|
||
|
END_DOC
|
||
|
integer, intent(in) :: isize
|
||
|
integer(bit_kind), intent(out) :: psi(N_int,2,isize)
|
||
|
integer :: i,j,k,l
|
||
|
do k=1,isize
|
||
|
i = psi_bilinear_matrix_rows(k)
|
||
|
j = psi_bilinear_matrix_columns(k)
|
||
|
psi(1:N_int,1,k) = psi_det_alpha_unique(1:N_int,i)
|
||
|
psi(1:N_int,2,k) = psi_det_beta_unique(1:N_int,j)
|
||
|
enddo
|
||
|
end
|
||
|
|
||
|
|
||
|
BEGIN_PROVIDER [ integer*8, singles_alpha_csc_idx, (N_det_alpha_unique+1) ]
|
||
|
&BEGIN_PROVIDER [ integer*8, singles_alpha_csc_size ]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array
|
||
|
!
|
||
|
! singles_alpha_csc_idx : Index where the single excitations of determinant i start
|
||
|
END_DOC
|
||
|
integer :: i,j
|
||
|
integer, allocatable :: idx0(:), s(:)
|
||
|
allocate (idx0(N_det_alpha_unique))
|
||
|
do i=1, N_det_alpha_unique
|
||
|
idx0(i) = i
|
||
|
enddo
|
||
|
|
||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||
|
!$OMP SHARED(N_det_alpha_unique, psi_det_alpha_unique, &
|
||
|
!$OMP idx0, N_int, singles_alpha_csc, &
|
||
|
!$OMP elec_alpha_num, mo_num, singles_alpha_csc_idx) &
|
||
|
!$OMP PRIVATE(i,s,j)
|
||
|
allocate (s(elec_alpha_num * (mo_num-elec_alpha_num) ))
|
||
|
!$OMP DO SCHEDULE(static,64)
|
||
|
do i=1, N_det_alpha_unique
|
||
|
call get_all_spin_singles( &
|
||
|
psi_det_alpha_unique, idx0, psi_det_alpha_unique(1,i), N_int,&
|
||
|
N_det_alpha_unique, s, j)
|
||
|
singles_alpha_csc_idx(i+1) = int(j,8)
|
||
|
enddo
|
||
|
!$OMP END DO
|
||
|
deallocate(s)
|
||
|
!$OMP END PARALLEL
|
||
|
deallocate(idx0)
|
||
|
|
||
|
singles_alpha_csc_idx(1) = 1_8
|
||
|
do i=2, N_det_alpha_unique+1
|
||
|
singles_alpha_csc_idx(i) = singles_alpha_csc_idx(i) + singles_alpha_csc_idx(i-1)
|
||
|
enddo
|
||
|
singles_alpha_csc_size = singles_alpha_csc_idx(N_det_alpha_unique+1)
|
||
|
END_PROVIDER
|
||
|
|
||
|
|
||
|
BEGIN_PROVIDER [ integer, singles_alpha_csc, (singles_alpha_csc_size) ]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Indices of all single excitations
|
||
|
END_DOC
|
||
|
integer :: i, k
|
||
|
integer, allocatable :: idx0(:)
|
||
|
allocate (idx0(N_det_alpha_unique))
|
||
|
do i=1, N_det_alpha_unique
|
||
|
idx0(i) = i
|
||
|
enddo
|
||
|
|
||
|
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||
|
!$OMP SHARED(N_det_alpha_unique, psi_det_alpha_unique, &
|
||
|
!$OMP idx0, N_int, singles_alpha_csc, singles_alpha_csc_idx)&
|
||
|
!$OMP PRIVATE(i,k) SCHEDULE(static,1)
|
||
|
do i=1, N_det_alpha_unique
|
||
|
call get_all_spin_singles( &
|
||
|
psi_det_alpha_unique, idx0, psi_det_alpha_unique(1,i), N_int,&
|
||
|
N_det_alpha_unique, singles_alpha_csc(singles_alpha_csc_idx(i)),&
|
||
|
k)
|
||
|
enddo
|
||
|
!$OMP END PARALLEL DO
|
||
|
deallocate(idx0)
|
||
|
|
||
|
END_PROVIDER
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
BEGIN_PROVIDER [ integer*8, singles_beta_csc_idx, (N_det_beta_unique+1) ]
|
||
|
&BEGIN_PROVIDER [ integer*8, singles_beta_csc_size ]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array
|
||
|
!
|
||
|
! singles_beta_csc_idx : Index where the single excitations of determinant i start
|
||
|
END_DOC
|
||
|
integer :: i,j
|
||
|
integer, allocatable :: idx0(:), s(:)
|
||
|
allocate (idx0(N_det_beta_unique))
|
||
|
do i=1, N_det_beta_unique
|
||
|
idx0(i) = i
|
||
|
enddo
|
||
|
|
||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||
|
!$OMP SHARED(N_det_beta_unique, psi_det_beta_unique, &
|
||
|
!$OMP idx0, N_int, singles_beta_csc, &
|
||
|
!$OMP elec_beta_num, mo_num, singles_beta_csc_idx) &
|
||
|
!$OMP PRIVATE(i,s,j)
|
||
|
allocate (s(elec_beta_num*(mo_num-elec_beta_num)))
|
||
|
!$OMP DO SCHEDULE(static,1)
|
||
|
do i=1, N_det_beta_unique
|
||
|
call get_all_spin_singles( &
|
||
|
psi_det_beta_unique, idx0, psi_det_beta_unique(1,i), N_int,&
|
||
|
N_det_beta_unique, s, j)
|
||
|
singles_beta_csc_idx(i+1) = int(j,8)
|
||
|
enddo
|
||
|
!$OMP END DO
|
||
|
deallocate(s)
|
||
|
!$OMP END PARALLEL
|
||
|
deallocate(idx0)
|
||
|
|
||
|
singles_beta_csc_idx(1) = 1_8
|
||
|
do i=2, N_det_beta_unique+1
|
||
|
singles_beta_csc_idx(i) = singles_beta_csc_idx(i) + singles_beta_csc_idx(i-1)
|
||
|
enddo
|
||
|
singles_beta_csc_size = singles_beta_csc_idx(N_det_beta_unique+1)
|
||
|
END_PROVIDER
|
||
|
|
||
|
|
||
|
BEGIN_PROVIDER [ integer, singles_beta_csc, (singles_beta_csc_size) ]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Indices of all single excitations
|
||
|
END_DOC
|
||
|
integer :: i, k
|
||
|
integer, allocatable :: idx0(:)
|
||
|
allocate (idx0(N_det_beta_unique))
|
||
|
do i=1, N_det_beta_unique
|
||
|
idx0(i) = i
|
||
|
enddo
|
||
|
|
||
|
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||
|
!$OMP SHARED(N_det_beta_unique, psi_det_beta_unique, &
|
||
|
!$OMP idx0, N_int, singles_beta_csc, singles_beta_csc_idx)&
|
||
|
!$OMP PRIVATE(i,k) SCHEDULE(static,64)
|
||
|
do i=1, N_det_beta_unique
|
||
|
call get_all_spin_singles( &
|
||
|
psi_det_beta_unique, idx0, psi_det_beta_unique(1,i), N_int,&
|
||
|
N_det_beta_unique, singles_beta_csc(singles_beta_csc_idx(i)),&
|
||
|
k)
|
||
|
enddo
|
||
|
!$OMP END PARALLEL DO
|
||
|
deallocate(idx0)
|
||
|
|
||
|
END_PROVIDER
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
!
|
||
|
! Returns the indices of all the single and double excitations in the list of
|
||
|
! unique $\alpha$ determinants.
|
||
|
!
|
||
|
! /!\ : The buffer is transposed !
|
||
|
!
|
||
|
END_DOC
|
||
|
integer, intent(in) :: size_buffer, idx(size_buffer)
|
||
|
integer(bit_kind), intent(in) :: buffer(size_buffer)
|
||
|
integer(bit_kind), intent(in) :: spindet
|
||
|
integer, intent(out) :: singles(size_buffer)
|
||
|
integer, intent(out) :: doubles(size_buffer)
|
||
|
integer, intent(out) :: n_singles
|
||
|
integer, intent(out) :: n_doubles
|
||
|
|
||
|
integer :: i
|
||
|
include 'utils/constants.include.F'
|
||
|
integer :: degree
|
||
|
|
||
|
|
||
|
n_singles = 1
|
||
|
n_doubles = 1
|
||
|
do i=1,size_buffer
|
||
|
degree = popcnt( xor( spindet, buffer(i) ) )
|
||
|
if ( degree == 4 ) then
|
||
|
doubles(n_doubles) = idx(i)
|
||
|
n_doubles = n_doubles+1
|
||
|
else if ( degree == 2 ) then
|
||
|
singles(n_singles) = idx(i)
|
||
|
n_singles = n_singles+1
|
||
|
endif
|
||
|
enddo
|
||
|
n_singles = n_singles-1
|
||
|
n_doubles = n_doubles-1
|
||
|
|
||
|
end
|
||
|
|
||
|
|
||
|
|
||
|
subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
!
|
||
|
! Returns the indices of all the single excitations in the list of
|
||
|
! unique $\alpha$ determinants.
|
||
|
!
|
||
|
END_DOC
|
||
|
integer, intent(in) :: size_buffer, idx(size_buffer)
|
||
|
integer(bit_kind), intent(in) :: buffer(size_buffer)
|
||
|
integer(bit_kind), intent(in) :: spindet
|
||
|
integer, intent(out) :: singles(size_buffer)
|
||
|
integer, intent(out) :: n_singles
|
||
|
integer :: i
|
||
|
integer(bit_kind) :: v
|
||
|
integer :: degree
|
||
|
include 'utils/constants.include.F'
|
||
|