2021-01-30 00:29:07 +01:00
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use bitmasks
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2021-02-17 14:59:25 +01:00
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BEGIN_PROVIDER [ integer, spin_multiplicity ]
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implicit none
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BEGIN_DOC
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! n_alpha - n_beta + 1
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END_DOC
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spin_multiplicity = elec_alpha_num - elec_beta_num + 1
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END_PROVIDER
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2021-01-30 00:29:07 +01:00
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subroutine configuration_of_det(d,o,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Transforms a determinant to a configuration
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!
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! occ(:,1) : Single occupations
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!
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! occ(:,2) : Double occupations
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!
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END_DOC
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integer ,intent(in) :: Nint
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integer(bit_kind),intent(in) :: d(Nint,2)
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integer(bit_kind),intent(out) :: o(Nint,2)
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integer :: k
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do k=1,Nint
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o(k,1) = ieor(d(k,1),d(k,2))
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o(k,2) = iand(d(k,1),d(k,2))
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enddo
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end
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subroutine configuration_to_dets_size(o,sze,n_alpha,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Number of possible determinants for a given configuration
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END_DOC
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integer ,intent(in) :: Nint, n_alpha
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integer(bit_kind),intent(in) :: o(Nint,2)
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integer, intent(out) :: sze
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integer :: amax,bmax,k
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double precision, external :: binom_func
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bmax = 0
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amax = n_alpha
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do k=1,Nint
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bmax += popcnt( o(k,1) )
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amax -= popcnt( o(k,2) )
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enddo
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if (binom_int(bmax, amax) > huge(1)) then
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print *, bmax, amax
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print *, irp_here, ': Too many determinants to generate'
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stop 1
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endif
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sze = int(binom_int(bmax, amax),4)
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end
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subroutine configuration_to_dets(o,d,sze,n_alpha,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Generate all possible determinants for a given configuration
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!
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! Input :
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! o : configuration : (doubly occupied, singly occupied)
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! sze : Number of produced determinants, computed by `configuration_to_dets_size`
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! n_alpha : Number of $\alpha$ electrons
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! Nint : N_int
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!
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! Output:
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! d : determinants
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!
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END_DOC
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integer ,intent(in) :: Nint
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integer ,intent(in) :: n_alpha ! Number of alpha electrons
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integer ,intent(inout) :: sze ! Dimension of the output dets
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integer(bit_kind),intent(in) :: o(Nint,2) ! Configurations
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integer(bit_kind),intent(out) :: d(Nint,2,sze) ! Output determinants
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integer :: i, k, n, ispin, ispin2
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! Extract list of singly occupied MOs as (int,pos) pairs
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! ------------------------------------------------------
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integer :: iint(2*n_alpha), ipos(2*n_alpha)
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integer(bit_kind) :: v, t, tt, diff, v_prev
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integer :: n_alpha_in_single
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n=0
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n_alpha_in_single = n_alpha
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do i=1,Nint
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v = o(i,1)
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do while(v /= 0_bit_kind)
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n = n+1
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iint(n) = i
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ipos(n) = trailz(v)
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v = iand(v,v-1)
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enddo
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n_alpha_in_single = n_alpha_in_single - popcnt( o(i,2) )
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enddo
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v = shiftl(1,n_alpha_in_single) - 1
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! Initialize first determinant
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d(:,1,1) = o(:,2)
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d(:,2,1) = o(:,2)
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do k=1,n_alpha_in_single
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d(iint(k),1,1) = ibset( d(iint(k),1,1), ipos(k) )
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enddo
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do k=n_alpha_in_single+1,n
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d(iint(k),2,1) = ibset( d(iint(k),2,1), ipos(k) )
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enddo
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sze = int(binom_int(n,n_alpha_in_single),4)
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if ( (shiftl(n_alpha_in_single,1) == n).and.n>0 ) then
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! Time reversal symmetry
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d(:,1,2) = d(:,2,1)
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d(:,2,2) = d(:,1,1)
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do i=3,sze,2
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! Generate next permutation with Anderson's algorithm
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v_prev = v
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t = ior(v,v-1)
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tt = t+1
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v = ior(tt, shiftr( and(not(t),tt) - 1, trailz(v)+1) )
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! Find what has changed between v_prev and v
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diff = ieor(v,v_prev)
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! Initialize with previous determinant
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d(:,1,i) = d(:,1,i-2)
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d(:,2,i) = d(:,2,i-2)
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! Swap bits only where they have changed from v_prev to v
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do while (diff /= 0_bit_kind)
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k = trailz(diff)+1
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if (btest(v,k-1)) then
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d(iint(k),1,i) = ibset( d(iint(k),1,i), ipos(k) )
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d(iint(k),2,i) = ibclr( d(iint(k),2,i), ipos(k) )
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else
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d(iint(k),1,i) = ibclr( d(iint(k),1,i), ipos(k) )
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d(iint(k),2,i) = ibset( d(iint(k),2,i), ipos(k) )
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endif
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diff = iand(diff,diff-1_bit_kind)
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enddo
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! Time reversal symmetry
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d(:,1,i+1) = d(:,2,i)
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d(:,2,i+1) = d(:,1,i)
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enddo
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else
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do i=2,sze
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! Generate next permutation with Anderson's algorithm
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v_prev = v
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t = ior(v,v-1)
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tt = t+1
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v = ior(tt, shiftr( and(not(t),tt) - 1, trailz(v)+1) )
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! Find what has changed between v_prev and v
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diff = ieor(v,v_prev)
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! Initialize with previous determinant
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d(:,1,i) = d(:,1,i-1)
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d(:,2,i) = d(:,2,i-1)
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! Swap bits only where they have changed from v_prev to v
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do while (diff /= 0_bit_kind)
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k = trailz(diff)+1
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if (btest(v,k-1)) then
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d(iint(k),1,i) = ibset( d(iint(k),1,i), ipos(k) )
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d(iint(k),2,i) = ibclr( d(iint(k),2,i), ipos(k) )
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else
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d(iint(k),1,i) = ibclr( d(iint(k),1,i), ipos(k) )
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d(iint(k),2,i) = ibset( d(iint(k),2,i), ipos(k) )
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endif
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diff = iand(diff,diff-1_bit_kind)
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enddo
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enddo
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endif
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2021-02-06 18:19:38 +01:00
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end
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subroutine configuration_to_dets_tree_addressing(o,d,sze,n_alpha,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Generate all possible determinants for a given configuration
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!
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! This function preserves the tree addressing i.e.
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! the time-reversal determinants are at the opposite ends
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! and not one after the other as in the parent function.
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!
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! Input :
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! o : configuration : (doubly occupied, singly occupied)
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! sze : Number of produced determinants, computed by `configuration_to_dets_size`
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! n_alpha : Number of $\alpha$ electrons
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! Nint : N_int
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!
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! Output:
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! d : determinants
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!
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END_DOC
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integer ,intent(in) :: Nint
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integer ,intent(in) :: n_alpha ! Number of alpha electrons
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integer ,intent(inout) :: sze ! Dimension of the output dets
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integer(bit_kind),intent(in) :: o(Nint,2) ! Configurations
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integer(bit_kind),intent(out) :: d(Nint,2,sze) ! Output determinants
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integer :: i, k, n, ispin, ispin2
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! Extract list of singly occupied MOs as (int,pos) pairs
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! ------------------------------------------------------
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integer :: iint(2*n_alpha), ipos(2*n_alpha)
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integer(bit_kind) :: v, t, tt, diff, v_prev
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integer :: n_alpha_in_single
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n=0
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n_alpha_in_single = n_alpha
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do i=1,Nint
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v = o(i,1)
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do while(v /= 0_bit_kind)
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n = n+1
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iint(n) = i
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ipos(n) = trailz(v)
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v = iand(v,v-1)
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enddo
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n_alpha_in_single = n_alpha_in_single - popcnt( o(i,2) )
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enddo
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v = shiftl(1,n_alpha_in_single) - 1
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! Initialize first determinant
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d(:,1,1) = o(:,2)
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d(:,2,1) = o(:,2)
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do k=1,n_alpha_in_single
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d(iint(k),1,1) = ibset( d(iint(k),1,1), ipos(k) )
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enddo
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do k=n_alpha_in_single+1,n
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d(iint(k),2,1) = ibset( d(iint(k),2,1), ipos(k) )
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enddo
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sze = int(binom_int(n,n_alpha_in_single),4)
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if ( (shiftl(n_alpha_in_single,1) == n).and.n>0 ) then
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! Time reversal symmetry
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d(:,1,sze) = d(:,2,1)
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d(:,2,sze) = d(:,1,1)
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do i=2,sze/2,1
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! Generate next permutation with Anderson's algorithm
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v_prev = v
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t = ior(v,v-1)
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tt = t+1
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v = ior(tt, shiftr( and(not(t),tt) - 1, trailz(v)+1) )
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! Find what has changed between v_prev and v
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diff = ieor(v,v_prev)
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! Initialize with previous determinant
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d(:,1,i) = d(:,1,i-1)
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d(:,2,i) = d(:,2,i-1)
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! Swap bits only where they have changed from v_prev to v
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do while (diff /= 0_bit_kind)
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k = trailz(diff)+1
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if (btest(v,k-1)) then
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d(iint(k),1,i) = ibset( d(iint(k),1,i), ipos(k) )
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d(iint(k),2,i) = ibclr( d(iint(k),2,i), ipos(k) )
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else
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d(iint(k),1,i) = ibclr( d(iint(k),1,i), ipos(k) )
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d(iint(k),2,i) = ibset( d(iint(k),2,i), ipos(k) )
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endif
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diff = iand(diff,diff-1_bit_kind)
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enddo
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! Time reversal symmetry
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d(:,1,sze-i+1) = d(:,2,i)
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d(:,2,sze-i+1) = d(:,1,i)
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enddo
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else
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do i=2,sze
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! Generate next permutation with Anderson's algorithm
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v_prev = v
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t = ior(v,v-1)
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tt = t+1
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v = ior(tt, shiftr( and(not(t),tt) - 1, trailz(v)+1) )
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! Find what has changed between v_prev and v
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diff = ieor(v,v_prev)
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! Initialize with previous determinant
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d(:,1,i) = d(:,1,i-1)
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d(:,2,i) = d(:,2,i-1)
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! Swap bits only where they have changed from v_prev to v
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do while (diff /= 0_bit_kind)
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k = trailz(diff)+1
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if (btest(v,k-1)) then
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d(iint(k),1,i) = ibset( d(iint(k),1,i), ipos(k) )
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d(iint(k),2,i) = ibclr( d(iint(k),2,i), ipos(k) )
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else
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d(iint(k),1,i) = ibclr( d(iint(k),1,i), ipos(k) )
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d(iint(k),2,i) = ibset( d(iint(k),2,i), ipos(k) )
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endif
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diff = iand(diff,diff-1_bit_kind)
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enddo
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enddo
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endif
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2021-01-30 00:29:07 +01:00
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end
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BEGIN_PROVIDER [ integer(bit_kind), psi_configuration, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ integer, N_configuration ]
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implicit none
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BEGIN_DOC
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! Array of the configurations present in the wave function.
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!
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! psi_configuration(:,1,j) = j-th configuration of the wave function : represents all the single occupations
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!
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! psi_configuration(:,2,j) = j-th configuration of the wave function : represents all the double occupations
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!
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! The occ patterns are sorted by :c:func:`configuration_search_key`
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END_DOC
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integer :: i,j,k
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! create
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do i = 1, N_det
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do k = 1, N_int
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psi_configuration(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i))
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psi_configuration(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i))
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
|
|
|
|
! Sort
|
|
|
|
integer, allocatable :: iorder(:)
|
|
|
|
integer*8, allocatable :: bit_tmp(:)
|
|
|
|
integer*8, external :: configuration_search_key
|
|
|
|
integer(bit_kind), allocatable :: tmp_array(:,:,:)
|
|
|
|
logical,allocatable :: duplicate(:)
|
|
|
|
logical :: dup
|
|
|
|
|
|
|
|
|
|
|
|
allocate ( iorder(N_det), duplicate(N_det), bit_tmp(N_det), tmp_array(N_int,2,N_det) )
|
|
|
|
|
|
|
|
do i=1,N_det
|
|
|
|
iorder(i) = i
|
|
|
|
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
|
|
|
|
enddo
|
|
|
|
|
|
|
|
call i8sort(bit_tmp,iorder,N_det)
|
|
|
|
|
|
|
|
|
|
|
|
!$OMP PARALLEL DEFAULT(shared) PRIVATE(i,j,k,dup)
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
do i=1,N_det
|
|
|
|
do k=1,N_int
|
|
|
|
tmp_array(k,1,i) = psi_configuration(k,1,iorder(i))
|
|
|
|
tmp_array(k,2,i) = psi_configuration(k,2,iorder(i))
|
|
|
|
enddo
|
|
|
|
duplicate(i) = .False.
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
|
|
|
|
! Find duplicates
|
|
|
|
!$OMP DO
|
|
|
|
do i=1,N_det-1
|
|
|
|
if (duplicate(i)) then
|
|
|
|
cycle
|
|
|
|
endif
|
|
|
|
j = i+1
|
|
|
|
do while (bit_tmp(j)==bit_tmp(i))
|
|
|
|
if (duplicate(j)) then
|
|
|
|
j+=1
|
|
|
|
if (j>N_det) then
|
|
|
|
exit
|
|
|
|
endif
|
|
|
|
cycle
|
|
|
|
endif
|
|
|
|
dup = .True.
|
|
|
|
do k=1,N_int
|
|
|
|
dup = dup .and. (tmp_array(k,1,i) == tmp_array(k,1,j)) &
|
|
|
|
.and. (tmp_array(k,2,i) == tmp_array(k,2,j))
|
|
|
|
enddo
|
|
|
|
if (dup) then
|
|
|
|
duplicate(j) = .True.
|
|
|
|
endif
|
|
|
|
j = j+1
|
|
|
|
if (j>N_det) then
|
|
|
|
exit
|
|
|
|
endif
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
! Copy filtered result
|
|
|
|
N_configuration=0
|
|
|
|
do i=1,N_det
|
|
|
|
if (duplicate(i)) then
|
|
|
|
cycle
|
|
|
|
endif
|
|
|
|
N_configuration += 1
|
|
|
|
do k=1,N_int
|
|
|
|
psi_configuration(k,1,N_configuration) = tmp_array(k,1,i)
|
|
|
|
psi_configuration(k,2,N_configuration) = tmp_array(k,2,i)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
|
|
|
|
!- Check
|
|
|
|
! print *, 'Checking for duplicates in configuration'
|
|
|
|
! do i=1,N_configuration
|
|
|
|
! do j=i+1,N_configuration
|
|
|
|
! duplicate(1) = .True.
|
|
|
|
! do k=1,N_int
|
|
|
|
! if (psi_configuration(k,1,i) /= psi_configuration(k,1,j)) then
|
|
|
|
! duplicate(1) = .False.
|
|
|
|
! exit
|
|
|
|
! endif
|
|
|
|
! if (psi_configuration(k,2,i) /= psi_configuration(k,2,j)) then
|
|
|
|
! duplicate(1) = .False.
|
|
|
|
! exit
|
|
|
|
! endif
|
|
|
|
! enddo
|
|
|
|
! if (duplicate(1)) then
|
|
|
|
! call debug_det(psi_configuration(1,1,i),N_int)
|
|
|
|
! call debug_det(psi_configuration(1,1,j),N_int)
|
|
|
|
! stop 'DUPLICATE'
|
|
|
|
! endif
|
|
|
|
! enddo
|
|
|
|
! enddo
|
|
|
|
! print *, 'No duplicates'
|
|
|
|
!-
|
|
|
|
deallocate(iorder,duplicate,bit_tmp,tmp_array)
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
2022-06-08 18:06:41 +02:00
|
|
|
BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num+2) ]
|
2021-02-06 12:23:28 +01:00
|
|
|
&BEGIN_PROVIDER [ integer, cfg_nsomo_max ]
|
2022-06-06 17:28:48 +02:00
|
|
|
&BEGIN_PROVIDER [ integer, cfg_nsomo_min ]
|
2021-01-30 00:29:07 +01:00
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! Returns the index in psi_configuration of the first cfg with
|
|
|
|
! the requested seniority
|
2021-02-06 12:23:28 +01:00
|
|
|
!
|
|
|
|
! cfg_nsomo_max : Max number of SOMO in the current wave function
|
2021-01-30 00:29:07 +01:00
|
|
|
END_DOC
|
2022-06-06 17:28:48 +02:00
|
|
|
integer :: i, k, s, sold, soldmin
|
2021-01-30 00:29:07 +01:00
|
|
|
cfg_seniority_index(:) = -1
|
|
|
|
sold = -1
|
2022-06-06 17:28:48 +02:00
|
|
|
soldmin = 2000
|
2021-02-06 12:23:28 +01:00
|
|
|
cfg_nsomo_max = 0
|
2021-01-30 00:29:07 +01:00
|
|
|
do i=1,N_configuration
|
|
|
|
s = 0
|
|
|
|
do k=1,N_int
|
|
|
|
if (psi_configuration(k,1,i) == 0_bit_kind) cycle
|
|
|
|
s = s + popcnt(psi_configuration(k,1,i))
|
|
|
|
enddo
|
|
|
|
if (s /= sold) then
|
|
|
|
sold = s
|
|
|
|
cfg_seniority_index(s) = i
|
2021-02-06 12:23:28 +01:00
|
|
|
cfg_nsomo_max = s
|
2021-01-30 00:29:07 +01:00
|
|
|
endif
|
2022-06-06 17:28:48 +02:00
|
|
|
if (soldmin .GT. s ) then
|
|
|
|
soldmin = s
|
|
|
|
cfg_nsomo_min = s
|
|
|
|
endif
|
2021-01-30 00:29:07 +01:00
|
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! Returns the index of the configuration for each determinant
|
|
|
|
END_DOC
|
|
|
|
integer :: i,j,k,r,l
|
|
|
|
integer*8 :: key, key2
|
|
|
|
integer(bit_kind) :: occ(N_int,2)
|
|
|
|
logical :: found
|
|
|
|
integer*8, allocatable :: bit_tmp(:)
|
|
|
|
integer*8, external :: configuration_search_key
|
|
|
|
|
|
|
|
allocate(bit_tmp(0:N_configuration))
|
|
|
|
bit_tmp(0) = 0
|
|
|
|
do i=1,N_configuration
|
|
|
|
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
|
|
|
|
enddo
|
|
|
|
|
|
|
|
!$OMP PARALLEL DO DEFAULT(SHARED) &
|
|
|
|
!$OMP PRIVATE(i,k,j,r,l,key,found,occ)
|
|
|
|
do i=1,N_det
|
|
|
|
do k = 1, N_int
|
|
|
|
occ(k,1) = ieor(psi_det(k,1,i),psi_det(k,2,i))
|
|
|
|
occ(k,2) = iand(psi_det(k,1,i),psi_det(k,2,i))
|
|
|
|
enddo
|
|
|
|
|
|
|
|
key = configuration_search_key(occ,N_int)
|
|
|
|
|
|
|
|
! Binary search
|
|
|
|
l = 0
|
|
|
|
r = N_configuration+1
|
|
|
|
j = shiftr(r-l,1)
|
|
|
|
do while (j>=1)
|
|
|
|
j = j+l
|
|
|
|
if (bit_tmp(j) == key) then
|
|
|
|
do while (bit_tmp(j) == bit_tmp(j-1))
|
|
|
|
j = j-1
|
|
|
|
enddo
|
|
|
|
do while (bit_tmp(j) == key)
|
|
|
|
found = .True.
|
|
|
|
do k=1,N_int
|
|
|
|
found = found .and. (psi_configuration(k,1,j) == occ(k,1)) &
|
|
|
|
.and. (psi_configuration(k,2,j) == occ(k,2))
|
|
|
|
enddo
|
|
|
|
if (found) then
|
|
|
|
det_to_configuration(i) = j
|
|
|
|
exit
|
|
|
|
endif
|
|
|
|
j = j+1
|
|
|
|
enddo
|
|
|
|
if (found) exit
|
|
|
|
else if (bit_tmp(j) > key) then
|
|
|
|
r = j
|
|
|
|
else
|
|
|
|
l = j
|
|
|
|
endif
|
|
|
|
j = shiftr(r-l,1)
|
|
|
|
enddo
|
|
|
|
|
|
|
|
enddo
|
|
|
|
!$OMP END PARALLEL DO
|
|
|
|
deallocate(bit_tmp)
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, psi_configuration_Hii, (N_configuration) ]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! $\langle I|H|I \rangle$ where $|I\rangle$ is a configuration.
|
|
|
|
! This is the minimum $H_{ii}$, where the $|i\rangle$ are the
|
|
|
|
! determinants of $|I\rangle$.
|
|
|
|
END_DOC
|
|
|
|
integer :: j, i
|
|
|
|
|
|
|
|
psi_configuration_Hii(:) = huge(1.d0)
|
|
|
|
do i=1,N_det
|
|
|
|
j = det_to_configuration(i)
|
|
|
|
psi_configuration_Hii(j) = min(psi_configuration_Hii(j), psi_det_Hii(i))
|
|
|
|
enddo
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, weight_configuration, (N_configuration,N_states) ]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! Weight of the configurations in the wave function
|
|
|
|
END_DOC
|
|
|
|
integer :: i,j,k
|
|
|
|
weight_configuration = 0.d0
|
|
|
|
do i=1,N_det
|
|
|
|
j = det_to_configuration(i)
|
|
|
|
do k=1,N_states
|
|
|
|
weight_configuration(j,k) += psi_coef(i,k) * psi_coef(i,k)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, weight_configuration_average, (N_configuration) ]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! State-average weight of the configurations in the wave function
|
|
|
|
END_DOC
|
|
|
|
integer :: i,j,k
|
|
|
|
weight_configuration_average(:) = 0.d0
|
|
|
|
do i=1,N_det
|
|
|
|
j = det_to_configuration(i)
|
|
|
|
do k=1,N_states
|
|
|
|
weight_configuration_average(j) += psi_coef(i,k) * psi_coef(i,k) * state_average_weight(k)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_configuration_sorted, (N_int,2,N_configuration) ]
|
|
|
|
&BEGIN_PROVIDER [ double precision, weight_configuration_average_sorted, (N_configuration) ]
|
|
|
|
&BEGIN_PROVIDER [ integer, psi_configuration_sorted_order, (N_configuration) ]
|
|
|
|
&BEGIN_PROVIDER [ integer, psi_configuration_sorted_order_reverse, (N_configuration) ]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! Configurations sorted by weight
|
|
|
|
END_DOC
|
|
|
|
integer :: i,j,k
|
|
|
|
integer, allocatable :: iorder(:)
|
|
|
|
allocate ( iorder(N_configuration) )
|
|
|
|
do i=1,N_configuration
|
|
|
|
weight_configuration_average_sorted(i) = -weight_configuration_average(i)
|
|
|
|
iorder(i) = i
|
|
|
|
enddo
|
|
|
|
call dsort(weight_configuration_average_sorted,iorder,N_configuration)
|
|
|
|
do i=1,N_configuration
|
|
|
|
do j=1,N_int
|
|
|
|
psi_configuration_sorted(j,1,i) = psi_configuration(j,1,iorder(i))
|
|
|
|
psi_configuration_sorted(j,2,i) = psi_configuration(j,2,iorder(i))
|
|
|
|
enddo
|
|
|
|
psi_configuration_sorted_order(iorder(i)) = i
|
|
|
|
psi_configuration_sorted_order_reverse(i) = iorder(i)
|
|
|
|
weight_configuration_average_sorted(i) = -weight_configuration_average_sorted(i)
|
|
|
|
enddo
|
|
|
|
|
|
|
|
deallocate(iorder)
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
|
|
subroutine make_s2_eigenfunction
|
|
|
|
implicit none
|
|
|
|
integer :: i,j,k
|
|
|
|
integer :: smax, s
|
|
|
|
integer(bit_kind), allocatable :: d(:,:,:), det_buffer(:,:,:)
|
|
|
|
integer :: N_det_new, ithread, omp_get_thread_num
|
|
|
|
integer, parameter :: bufsze = 1000
|
|
|
|
logical, external :: is_in_wavefunction
|
|
|
|
logical :: update
|
|
|
|
|
|
|
|
update=.False.
|
|
|
|
call write_int(6,N_configuration,'Number of configurations')
|
|
|
|
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
|
|
!$OMP SHARED(N_configuration, psi_configuration, elec_alpha_num,N_int,update) &
|
|
|
|
!$OMP PRIVATE(s,ithread, d, det_buffer, smax, N_det_new,i,j,k)
|
|
|
|
N_det_new = 0
|
|
|
|
call configuration_to_dets_size(psi_configuration(1,1,1),s,elec_alpha_num,N_int)
|
|
|
|
allocate (d(N_int,2,s+64), det_buffer(N_int,2,bufsze) )
|
|
|
|
smax = s
|
|
|
|
ithread=0
|
|
|
|
!$ ithread = omp_get_thread_num()
|
|
|
|
!$OMP DO SCHEDULE (dynamic,1000)
|
|
|
|
do i=1,N_configuration
|
|
|
|
call configuration_to_dets_size(psi_configuration(1,1,i),s,elec_alpha_num,N_int)
|
|
|
|
s += 1
|
|
|
|
if (s > smax) then
|
|
|
|
deallocate(d)
|
|
|
|
allocate ( d(N_int,2,s+64) )
|
|
|
|
smax = s
|
|
|
|
endif
|
|
|
|
call configuration_to_dets(psi_configuration(1,1,i),d,s,elec_alpha_num,N_int)
|
|
|
|
do j=1,s
|
|
|
|
if ( is_in_wavefunction(d(1,1,j), N_int) ) then
|
|
|
|
cycle
|
|
|
|
endif
|
|
|
|
update = .true.
|
|
|
|
N_det_new += 1
|
|
|
|
det_buffer(:,:,N_det_new) = d(:,:,j)
|
|
|
|
if (N_det_new == bufsze) then
|
|
|
|
call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,ithread)
|
|
|
|
N_det_new = 0
|
|
|
|
endif
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO NOWAIT
|
|
|
|
|
|
|
|
if (N_det_new > 0) then
|
|
|
|
call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,ithread)
|
|
|
|
endif
|
|
|
|
!$OMP BARRIER
|
|
|
|
deallocate(d,det_buffer)
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
if (update) then
|
|
|
|
call copy_H_apply_buffer_to_wf
|
|
|
|
TOUCH N_det psi_coef psi_det psi_configuration N_configuration
|
|
|
|
endif
|
|
|
|
call write_time(6)
|
|
|
|
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, dominant_cfg, (N_states) ]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! Configuration of the determinants with the largest weight, for each state
|
|
|
|
END_DOC
|
|
|
|
integer :: k
|
2021-02-13 16:20:03 +01:00
|
|
|
dominant_cfg(1) = det_to_configuration(dominant_det(1))
|
|
|
|
if (N_det < N_states) then
|
|
|
|
dominant_cfg(:) = dominant_cfg(1)
|
|
|
|
else
|
|
|
|
do k=1,N_states
|
|
|
|
dominant_cfg(k) = det_to_configuration(dominant_det(k))
|
|
|
|
enddo
|
|
|
|
endif
|
2021-01-30 00:29:07 +01:00
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, N_dominant_dets_of_cfgs ]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! Number of determinants in all dominant determinants
|
|
|
|
END_DOC
|
|
|
|
integer :: k, sze
|
|
|
|
|
|
|
|
N_dominant_dets_of_cfgs = 0
|
|
|
|
do k=1,N_states
|
|
|
|
call configuration_to_dets_size( &
|
|
|
|
psi_configuration(1,1,dominant_cfg(k)), &
|
|
|
|
sze, elec_alpha_num, N_int)
|
|
|
|
N_dominant_dets_of_cfgs += sze
|
|
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), dominant_dets_of_cfgs, (N_int,2,N_dominant_dets_of_cfgs) ]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! Configuration of the determinants with the largest weight, for each state
|
|
|
|
END_DOC
|
|
|
|
integer :: i,k,sze
|
|
|
|
i=1
|
|
|
|
do k=1,N_states
|
|
|
|
sze = N_dominant_dets_of_cfgs
|
|
|
|
call configuration_to_dets( &
|
|
|
|
psi_configuration(1,1,dominant_cfg(k)), &
|
|
|
|
dominant_dets_of_cfgs(1,1,i), &
|
|
|
|
sze,elec_alpha_num,N_int)
|
|
|
|
i += sze
|
|
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
2022-06-06 17:28:48 +02:00
|
|
|
subroutine binary_search_cfg(cfgInp,addcfg,bit_tmp)
|
2021-02-10 23:12:04 +01:00
|
|
|
use bitmasks
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! Documentation for binary_search
|
2022-06-06 17:28:48 +02:00
|
|
|
!
|
|
|
|
! Does a binary search to find
|
2021-02-10 23:12:04 +01:00
|
|
|
! the address of a configuration in a list of
|
|
|
|
! configurations.
|
|
|
|
END_DOC
|
|
|
|
integer(bit_kind), intent(in) :: cfgInp(N_int,2)
|
|
|
|
integer , intent(out) :: addcfg
|
2022-06-06 17:28:48 +02:00
|
|
|
integer*8, intent(in) :: bit_tmp(0:N_configuration+1)
|
|
|
|
|
|
|
|
logical :: found
|
|
|
|
integer :: l, r, j, k
|
|
|
|
integer*8 :: key
|
|
|
|
|
|
|
|
integer*8, external :: configuration_search_key
|
|
|
|
|
|
|
|
key = configuration_search_key(cfgInp,N_int)
|
|
|
|
|
|
|
|
! Binary search
|
|
|
|
l = 0
|
|
|
|
r = N_configuration+1
|
|
|
|
IRP_IF WITHOUT_SHIFTRL
|
|
|
|
j = ishft(r-l,-1)
|
|
|
|
IRP_ELSE
|
|
|
|
j = shiftr(r-l,1)
|
|
|
|
IRP_ENDIF
|
|
|
|
do while (j>=1)
|
|
|
|
j = j+l
|
|
|
|
if (bit_tmp(j) == key) then
|
|
|
|
! Find 1st element which matches the key
|
|
|
|
if (j > 1) then
|
|
|
|
do while (j>1 .and. bit_tmp(j-1) == key)
|
|
|
|
j = j-1
|
|
|
|
enddo
|
|
|
|
endif
|
|
|
|
! Find correct element matching the key
|
|
|
|
do while (bit_tmp(j) == key)
|
|
|
|
found = .True.
|
|
|
|
do k=1,N_int
|
|
|
|
found = found .and. (psi_configuration(k,1,j) == cfgInp(k,1))&
|
|
|
|
.and. (psi_configuration(k,2,j) == cfgInp(k,2))
|
|
|
|
enddo
|
|
|
|
if (found) then
|
|
|
|
addcfg = j
|
|
|
|
return
|
|
|
|
endif
|
|
|
|
j = j+1
|
|
|
|
enddo
|
|
|
|
addcfg = -1
|
|
|
|
return
|
|
|
|
else if (bit_tmp(j) > key) then
|
|
|
|
r = j
|
|
|
|
else
|
|
|
|
l = j
|
2021-02-10 23:12:04 +01:00
|
|
|
endif
|
2022-06-06 17:28:48 +02:00
|
|
|
IRP_IF WITHOUT_SHIFTRL
|
|
|
|
j = ishft(r-l,-1)
|
|
|
|
IRP_ELSE
|
|
|
|
j = shiftr(r-l,1)
|
|
|
|
IRP_ENDIF
|
2021-02-10 23:12:04 +01:00
|
|
|
enddo
|
|
|
|
|
2022-06-06 17:28:48 +02:00
|
|
|
addcfg = -1
|
|
|
|
return
|
|
|
|
|
2021-02-10 23:12:04 +01:00
|
|
|
end subroutine
|
|
|
|
|
2022-06-06 17:28:48 +02:00
|
|
|
!subroutine binary_search_cfg(cfgInp,addcfg)
|
|
|
|
! use bitmasks
|
|
|
|
! implicit none
|
|
|
|
! BEGIN_DOC
|
|
|
|
! ! Documentation for binary_search
|
|
|
|
! !
|
|
|
|
! ! Does a binary search to find
|
|
|
|
! ! the address of a configuration in a list of
|
|
|
|
! ! configurations.
|
|
|
|
! END_DOC
|
|
|
|
! integer(bit_kind), intent(in) :: cfgInp(N_int,2)
|
|
|
|
! integer , intent(out) :: addcfg
|
|
|
|
! integer :: i,j,k,r,l
|
|
|
|
! integer*8 :: key, key2
|
|
|
|
! logical :: found
|
|
|
|
! !integer*8, allocatable :: bit_tmp(:)
|
|
|
|
! !integer*8, external :: configuration_search_key
|
|
|
|
!
|
|
|
|
! !allocate(bit_tmp(0:N_configuration))
|
|
|
|
! !bit_tmp(0) = 0
|
|
|
|
! do i=1,N_configuration
|
|
|
|
! !bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
|
|
|
|
! found = .True.
|
|
|
|
! do k=1,N_int
|
|
|
|
! found = found .and. (psi_configuration(k,1,i) == cfgInp(k,1)) &
|
|
|
|
! .and. (psi_configuration(k,2,i) == cfgInp(k,2))
|
|
|
|
! enddo
|
|
|
|
! if (found) then
|
|
|
|
! addcfg = i
|
|
|
|
! exit
|
|
|
|
! endif
|
|
|
|
! enddo
|
|
|
|
!
|
|
|
|
!end subroutine
|
|
|
|
!
|
2021-01-30 00:29:07 +01:00
|
|
|
BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det, (2,N_configuration) ]
|
2022-01-20 20:10:50 +01:00
|
|
|
&BEGIN_PROVIDER [ integer, psi_configuration_n_det, (N_configuration) ]
|
2021-01-30 00:29:07 +01:00
|
|
|
&BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det_data, (N_det) ]
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! psi_configuration_to_psi_det_data(k) -> i : i is the index of the
|
|
|
|
! determinant in psi_det.
|
|
|
|
!
|
|
|
|
! psi_configuration_to_psi_det(1:2,k) gives the first and last index of the
|
|
|
|
! determinants of configuration k in array psi_configuration_to_psi_det_data.
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
integer :: i, k, iorder
|
|
|
|
integer, allocatable :: confs(:)
|
|
|
|
allocate (confs(N_det))
|
|
|
|
|
|
|
|
do i=1,N_det
|
|
|
|
psi_configuration_to_psi_det_data(i) = i
|
|
|
|
confs(i) = det_to_configuration(i)
|
|
|
|
enddo
|
|
|
|
|
|
|
|
call isort(confs, psi_configuration_to_psi_det_data, N_det)
|
|
|
|
k=1
|
|
|
|
psi_configuration_to_psi_det(1,1) = 1
|
|
|
|
do i=2,N_det
|
|
|
|
if (confs(i) /= confs(i-1)) then
|
|
|
|
psi_configuration_to_psi_det(2,k) = i-1
|
|
|
|
k = k+1
|
|
|
|
psi_configuration_to_psi_det(1,k) = i
|
|
|
|
endif
|
|
|
|
enddo
|
|
|
|
psi_configuration_to_psi_det(2,k) = N_det
|
|
|
|
|
2021-02-06 12:23:28 +01:00
|
|
|
|
|
|
|
! Reorder determinants according to generation
|
|
|
|
! --------------------------------------------
|
|
|
|
|
|
|
|
integer(bit_kind), allocatable :: dets(:,:,:)
|
|
|
|
integer :: nmax, sze, degree, istart, iend, j
|
|
|
|
integer, allocatable :: old_order(:)
|
|
|
|
|
|
|
|
|
|
|
|
nmax = 1000
|
|
|
|
allocate(dets(N_int,2,nmax), old_order(nmax))
|
|
|
|
|
|
|
|
do k=1,N_configuration
|
|
|
|
istart = psi_configuration_to_psi_det(1,k)
|
|
|
|
iend = psi_configuration_to_psi_det(2,k)
|
|
|
|
|
|
|
|
if (iend-istart+1 > nmax) then
|
|
|
|
nmax = iend-istart+1
|
|
|
|
deallocate(dets)
|
|
|
|
allocate(dets(N_int,2,nmax))
|
|
|
|
endif
|
|
|
|
|
|
|
|
sze = nmax
|
2021-02-06 18:19:38 +01:00
|
|
|
call configuration_to_dets_tree_addressing( &
|
2021-02-06 12:23:28 +01:00
|
|
|
psi_configuration(1,1,k), &
|
|
|
|
dets, sze, elec_alpha_num, N_int)
|
|
|
|
|
|
|
|
if (sze /= iend-istart+1) then
|
|
|
|
print *, 'bug in ', irp_here
|
|
|
|
stop -1
|
|
|
|
endif
|
|
|
|
|
|
|
|
do i=1,sze
|
|
|
|
old_order(i) = psi_configuration_to_psi_det_data(i-1+istart)
|
|
|
|
enddo
|
|
|
|
|
|
|
|
do i=1,sze
|
|
|
|
do j=1,sze
|
|
|
|
|
|
|
|
if (old_order(j) == 0) cycle
|
|
|
|
|
|
|
|
call get_excitation_degree(dets(1,1,i), &
|
|
|
|
psi_det(1, 1, old_order(j)), degree, N_int)
|
|
|
|
|
|
|
|
if (degree == 0) then
|
|
|
|
psi_configuration_to_psi_det_data(i-1+istart) = old_order(j)
|
|
|
|
old_order(j) = 0
|
|
|
|
exit
|
|
|
|
endif
|
|
|
|
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
deallocate(dets, old_order)
|
2022-01-20 20:10:50 +01:00
|
|
|
integer :: ndet_conf
|
|
|
|
do i = 1, N_configuration
|
|
|
|
ndet_conf = psi_configuration_to_psi_det(2,i) - psi_configuration_to_psi_det(1,i) + 1
|
|
|
|
psi_configuration_n_det(i) = ndet_conf
|
|
|
|
enddo
|
2021-02-06 12:23:28 +01:00
|
|
|
|
2021-01-30 00:29:07 +01:00
|
|
|
END_PROVIDER
|
|
|
|
|
2022-01-20 20:10:50 +01:00
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, n_elec_alpha_for_psi_configuration, (N_configuration)]
|
|
|
|
implicit none
|
|
|
|
integer :: i,j,k,l
|
|
|
|
integer(bit_kind) :: det_tmp(N_int,2),det_alpha(N_int)
|
|
|
|
n_elec_alpha_for_psi_configuration = 0
|
|
|
|
do i = 1, N_configuration
|
|
|
|
j = psi_configuration_to_psi_det(2,i)
|
|
|
|
det_tmp(:,:) = psi_det(:,:,j)
|
|
|
|
k = 0
|
|
|
|
do l = 1, N_int
|
|
|
|
det_alpha(N_int) = iand(det_tmp(l,1),psi_configuration(l,1,i))
|
|
|
|
k += popcnt(det_alpha(l))
|
|
|
|
enddo
|
|
|
|
n_elec_alpha_for_psi_configuration(i) = k
|
|
|
|
enddo
|
|
|
|
|
|
|
|
END_PROVIDER
|