Fixed Slater's Rules
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574c4f1222
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f8ee845825
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@ -246,8 +246,8 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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call map_append(map_c, key, value, idx)
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!$OMP END CRITICAL
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!!$OMP CRITICAL
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!WRITE OUTPUT
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! OMP CRITICAL
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!print *, d
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!do b=b_start,d
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! do c=c_start,c_end
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@ -259,8 +259,8 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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! enddo
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! enddo
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!enddo
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! OMP END CRITICAL
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!END WRITE OUTPUT
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!!$OMP END CRITICAL
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enddo
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@ -408,7 +408,8 @@ end subroutine
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subroutine add_comb(comb, computed, tbc, stbc, ct)
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implicit none
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integer, intent(in) :: stbc, ct
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integer*8, intent(in) :: stbc
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integer, intent(in) :: ct
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double precision, intent(in) :: comb
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logical, intent(inout) :: computed(N_det_generators)
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integer, intent(inout) :: tbc(0:stbc)
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@ -234,61 +234,66 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
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cycle
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case(1)
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high = max(exc(1,1,ispin), exc(1,2,ispin))-1
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low = min(exc(1,1,ispin), exc(1,2,ispin))
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high = max(exc(1,1,ispin), exc(1,2,ispin))
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ASSERT (low > 0)
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j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
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n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
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ASSERT (low >= 0)
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ASSERT (high > 0)
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k = ishft(high-1,-bit_kind_shift)+1
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m = iand(high-1,bit_kind_size-1)+1
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k = ishft(high,-bit_kind_shift)+1
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j = ishft(low,-bit_kind_shift)+1
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m = iand(high,bit_kind_size-1)
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n = iand(low,bit_kind_size-1)
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if (j==k) then
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nperm = nperm + popcnt(iand(det1(j,ispin), &
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iand( ibset(0_bit_kind,m-1)-1_bit_kind, &
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ibclr(-1_bit_kind,n)+1_bit_kind ) ))
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! TODO iand( not(ishft(1_bit_kind,n+1))+1_bit_kind, &
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! ishft(1_bit_kind,m)-1_bit_kind)))
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nperm = nperm + popcnt(iand(det1(j,ispin), &
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iand( ishft(1_bit_kind,m)-1_bit_kind, &
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not(ishft(1_bit_kind,n))+1_bit_kind)) )
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else
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nperm = nperm + popcnt(iand(det1(k,ispin), &
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ibset(0_bit_kind,m-1)-1_bit_kind))
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! TODO ishft(1_bit_kind,m)-1_bit_kind))
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if (n < bit_kind_size) then
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nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
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! TODO ishft(1_bit_kind,m)-1_bit_kind))
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endif
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nperm = nperm + popcnt( &
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iand(det1(j,ispin), &
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iand(not(0_bit_kind), &
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(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
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+ popcnt(iand(det1(k,ispin), &
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(ishft(1_bit_kind,m) - 1_bit_kind ) ))
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do i=j+1,k-1
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nperm = nperm + popcnt(det1(i,ispin))
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end do
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endif
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case (2)
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do i=1,2
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low = min(exc(i,1,ispin), exc(i,2,ispin))
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high = max(exc(i,1,ispin), exc(i,2,ispin))
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do l=1,2
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high = max(exc(l,1,ispin), exc(l,2,ispin))-1
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low = min(exc(l,1,ispin), exc(l,2,ispin))
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ASSERT (low > 0)
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j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
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n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
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ASSERT (high > 0)
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k = ishft(high-1,-bit_kind_shift)+1
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m = iand(high-1,bit_kind_size-1)+1
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k = ishft(high,-bit_kind_shift)+1
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j = ishft(low,-bit_kind_shift)+1
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m = iand(high,bit_kind_size-1)
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n = iand(low,bit_kind_size-1)
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if (j==k) then
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nperm = nperm + popcnt(iand(det1(j,ispin), &
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iand( ibset(0_bit_kind,m-1)-1_bit_kind, &
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ibclr(-1_bit_kind,n)+1_bit_kind ) ))
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nperm = nperm + popcnt(iand(det1(j,ispin), &
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iand( ishft(1_bit_kind,m)-1_bit_kind, &
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not(ishft(1_bit_kind,n))+1_bit_kind)) )
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else
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nperm = nperm + popcnt(iand(det1(k,ispin), &
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ibset(0_bit_kind,m-1)-1_bit_kind))
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if (n < bit_kind_size) then
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nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
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endif
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do l=j+1,k-1
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nperm = nperm + popcnt(det1(l,ispin))
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nperm = nperm + popcnt( &
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iand(det1(j,ispin), &
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iand(not(0_bit_kind), &
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(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
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+ popcnt(iand(det1(k,ispin), &
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(ishft(1_bit_kind,m) - 1_bit_kind ) ))
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do i=j+1,k-1
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nperm = nperm + popcnt(det1(i,ispin))
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end do
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endif
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enddo
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@ -297,7 +302,7 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
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b = max(exc(1,1,ispin), exc(1,2,ispin))
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c = min(exc(2,1,ispin), exc(2,2,ispin))
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d = max(exc(2,1,ispin), exc(2,2,ispin))
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if (c>a .and. c<b .and. d>b) then
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if ((a<c) .and. (c<b) .and. (b<d)) then
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nperm = nperm + 1
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endif
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exit
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@ -358,37 +363,42 @@ subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
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if ( iand(exc(0,1,ispin),exc(0,2,ispin)) /= 1) then ! exc(0,1,ispin)/=1 and exc(0,2,ispin) /= 1
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cycle
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endif
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low = min(exc(1,1,ispin),exc(1,2,ispin))
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high = max(exc(1,1,ispin),exc(1,2,ispin))
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ASSERT (low > 0)
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j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
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n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
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high = max(exc(1,1,ispin), exc(1,2,ispin))-1
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low = min(exc(1,1,ispin), exc(1,2,ispin))
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ASSERT (low >= 0)
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ASSERT (high > 0)
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k = ishft(high-1,-bit_kind_shift)+1
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m = iand(high-1,bit_kind_size-1)+1
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k = ishft(high,-bit_kind_shift)+1
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j = ishft(low,-bit_kind_shift)+1
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m = iand(high,bit_kind_size-1)
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n = iand(low,bit_kind_size-1)
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if (j==k) then
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nperm = popcnt(iand(det1(j,ispin), &
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iand(ibset(0_bit_kind,m-1)-1_bit_kind,ibclr(-1_bit_kind,n)+1_bit_kind)))
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!TODO iand( not(ishft(1_bit_kind,n+1))+1_bit_kind, &
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! ishft(1_bit_kind,m)-1_bit_kind)))
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nperm = nperm + popcnt(iand(det1(j,ispin), &
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iand( ishft(1_bit_kind,m)-1_bit_kind, &
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not(ishft(1_bit_kind,n))+1_bit_kind)) )
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else
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nperm = nperm + popcnt(iand(det1(k,ispin),ibset(0_bit_kind,m-1)-1_bit_kind))
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!TODO nperm = popcnt(iand(det1(k,ispin), ishft(1_bit_kind,m)-1_bit_kind)) + &
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! popcnt(iand(det1(j,ispin), not(ishft(1_bit_kind,n+1))+1_bit_kind))
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if (n < bit_kind_size) then
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nperm = nperm + popcnt(iand(det1(j,ispin),ibclr(-1_bit_kind,n)+1_bit_kind))
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endif
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nperm = nperm + popcnt( &
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iand(det1(j,ispin), &
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iand(not(0_bit_kind), &
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(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
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+ popcnt(iand(det1(k,ispin), &
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(ishft(1_bit_kind,m) - 1_bit_kind ) ))
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do i=j+1,k-1
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nperm = nperm + popcnt(det1(i,ispin))
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end do
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endif
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phase = phase_dble(iand(nperm,1))
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return
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enddo
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enddo
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end
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subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
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@ -428,7 +438,6 @@ subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
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enddo
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end
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subroutine bitstring_to_list_ab_old( string, list, n_elements, Nint)
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use bitmasks
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implicit none
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@ -2030,6 +2039,112 @@ subroutine get_occ_from_key(key,occ,Nint)
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end
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subroutine get_double_excitation_phase_new(det1,det2,exc,phase,Nint)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det1(Nint,2)
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integer(bit_kind), intent(in) :: det2(Nint,2)
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integer, intent(in) :: exc(0:2,2,2)
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double precision, intent(out) :: phase
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integer :: tz
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integer :: l, ispin, idx_hole, idx_particle, ishift
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integer :: nperm
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integer :: i,j,k,m,n
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integer :: high, low
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integer :: a,b,c,d
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integer(bit_kind) :: hole, particle, tmp
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double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
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ASSERT (Nint > 0)
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nperm = 0
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do ispin = 1,2
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select case (exc(0,1,ispin))
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case(0)
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cycle
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case(1)
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high = max(exc(1,1,ispin), exc(1,2,ispin))-1
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low = min(exc(1,1,ispin), exc(1,2,ispin))
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ASSERT (low >= 0)
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ASSERT (high > 0)
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k = ishft(high,-bit_kind_shift)
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j = ishft(low,-bit_kind_shift)
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m = iand(high,bit_kind_size-1)
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n = iand(low,bit_kind_size-1)
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if (j==k) then
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nperm = nperm + popcnt(iand(det1(j,ispin), &
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iand( ishft(1_bit_kind,m)-1_bit_kind, &
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not(ishft(1_bit_kind,n))+1_bit_kind)) )
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else
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nperm = nperm + popcnt( &
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iand(det1(j,ispin), &
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iand(not(0_bit_kind), &
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(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
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+ popcnt(iand(det1(k,ispin), &
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(ishft(1_bit_kind,m) - 1_bit_kind ) ))
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do i=j+1,k-1
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nperm = nperm + popcnt(det1(i,ispin))
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end do
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endif
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case (2)
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do l=1,2
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high = max(exc(l,1,ispin), exc(l,2,ispin))-1
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low = min(exc(l,1,ispin), exc(l,2,ispin))
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ASSERT (low > 0)
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ASSERT (high > 0)
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k = ishft(high,-bit_kind_shift)
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j = ishft(low,-bit_kind_shift)
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m = iand(high,bit_kind_size-1)
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n = iand(low,bit_kind_size-1)
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if (j==k) then
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nperm = nperm + popcnt(iand(det1(j,ispin), &
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iand( ishft(1_bit_kind,m)-1_bit_kind, &
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not(ishft(1_bit_kind,n))+1_bit_kind)) )
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else
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nperm = nperm + popcnt( &
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iand(det1(j,ispin), &
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iand(not(0_bit_kind), &
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(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
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+ popcnt(iand(det1(k,ispin), &
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(ishft(1_bit_kind,m) - 1_bit_kind ) ))
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do i=j+1,k-1
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nperm = nperm + popcnt(det1(i,ispin))
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end do
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endif
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enddo
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a = min(exc(1,1,ispin), exc(1,2,ispin))
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b = max(exc(1,1,ispin), exc(1,2,ispin))
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c = min(exc(2,1,ispin), exc(2,2,ispin))
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d = max(exc(2,1,ispin), exc(2,2,ispin))
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if (c>a .and. c<b .and. d>b) then
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nperm = nperm + 1
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endif
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exit
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end select
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enddo
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phase = phase_dble(iand(nperm,1))
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end
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subroutine get_double_excitation_phase(det1,det2,exc,phase,Nint)
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use bitmasks
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implicit none
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@ -2315,6 +2430,356 @@ subroutine decode_exc_spin(exc,h1,p1,h2,p2)
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end select
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end
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subroutine get_excitation_degree_spin_new(key1,key2,degree,Nint)
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use bitmasks
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include 'Utils/constants.include.F'
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implicit none
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BEGIN_DOC
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! Returns the excitation degree between two determinants
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key1(Nint)
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integer(bit_kind), intent(in) :: key2(Nint)
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integer, intent(out) :: degree
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integer(bit_kind) :: xorvec(N_int_max)
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integer :: l
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ASSERT (Nint > 0)
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select case (Nint)
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case (1)
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xorvec(1) = xor( key1(1), key2(1))
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degree = popcnt(xorvec(1))
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case (2)
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xorvec(1) = xor( key1(1), key2(1))
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xorvec(2) = xor( key1(2), key2(2))
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degree = popcnt(xorvec(1))+popcnt(xorvec(2))
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case (3)
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xorvec(1) = xor( key1(1), key2(1))
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xorvec(2) = xor( key1(2), key2(2))
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xorvec(3) = xor( key1(3), key2(3))
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degree = sum(popcnt(xorvec(1:3)))
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case (4)
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xorvec(1) = xor( key1(1), key2(1))
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xorvec(2) = xor( key1(2), key2(2))
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xorvec(3) = xor( key1(3), key2(3))
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xorvec(4) = xor( key1(4), key2(4))
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degree = sum(popcnt(xorvec(1:4)))
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case default
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do l=1,Nint
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xorvec(l) = xor( key1(l), key2(l))
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enddo
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degree = sum(popcnt(xorvec(1:Nint)))
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end select
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degree = ishft(degree,-1)
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end
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subroutine get_excitation_spin_new(det1,det2,exc,degree,phase,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns the excitation operators between two determinants and the phase
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det1(Nint)
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integer(bit_kind), intent(in) :: det2(Nint)
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integer, intent(out) :: exc(0:2,2)
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integer, intent(out) :: degree
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double precision, intent(out) :: phase
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! exc(number,hole/particle)
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! ex :
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! exc(0,1) = number of holes
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! exc(0,2) = number of particles
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! exc(1,2) = first particle
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! exc(1,1) = first hole
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ASSERT (Nint > 0)
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!DIR$ FORCEINLINE
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call get_excitation_degree_spin(det1,det2,degree,Nint)
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select case (degree)
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case (3:)
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degree = -1
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return
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||||
case (2)
|
||||
call get_double_excitation_spin(det1,det2,exc,phase,Nint)
|
||||
return
|
||||
|
||||
case (1)
|
||||
call get_mono_excitation_spin(det1,det2,exc,phase,Nint)
|
||||
return
|
||||
|
||||
case(0)
|
||||
return
|
||||
|
||||
end select
|
||||
end
|
||||
|
||||
subroutine decode_exc_spin_new(exc,h1,p1,h2,p2)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Decodes the exc arrays returned by get_excitation.
|
||||
! h1,h2 : Holes
|
||||
! p1,p2 : Particles
|
||||
END_DOC
|
||||
integer, intent(in) :: exc(0:2,2)
|
||||
integer, intent(out) :: h1,h2,p1,p2
|
||||
|
||||
select case (exc(0,1))
|
||||
case(2)
|
||||
h1 = exc(1,1)
|
||||
h2 = exc(2,1)
|
||||
p1 = exc(1,2)
|
||||
p2 = exc(2,2)
|
||||
case(1)
|
||||
h1 = exc(1,1)
|
||||
h2 = 0
|
||||
p1 = exc(1,2)
|
||||
p2 = 0
|
||||
case default
|
||||
h1 = 0
|
||||
p1 = 0
|
||||
h2 = 0
|
||||
p2 = 0
|
||||
end select
|
||||
end
|
||||
|
||||
|
||||
subroutine get_double_excitation_spin_new(det1,det2,exc,phase,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns the two excitation operators between two doubly excited spin-determinants
|
||||
! and the phase
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: det1(Nint)
|
||||
integer(bit_kind), intent(in) :: det2(Nint)
|
||||
integer, intent(out) :: exc(0:2,2)
|
||||
double precision, intent(out) :: phase
|
||||
integer :: tz
|
||||
integer :: l, idx_hole, idx_particle, ishift
|
||||
integer :: nperm
|
||||
integer :: i,j,k,m,n
|
||||
integer :: high, low
|
||||
integer :: a,b,c,d
|
||||
integer(bit_kind) :: hole, particle, tmp
|
||||
double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
nperm = 0
|
||||
exc(0,1) = 0
|
||||
exc(0,2) = 0
|
||||
|
||||
idx_particle = 0
|
||||
idx_hole = 0
|
||||
ishift = 1-bit_kind_size
|
||||
do l=1,Nint
|
||||
ishift = ishift + bit_kind_size
|
||||
if (det1(l) == det2(l)) then
|
||||
cycle
|
||||
endif
|
||||
tmp = xor( det1(l), det2(l) )
|
||||
particle = iand(tmp, det2(l))
|
||||
hole = iand(tmp, det1(l))
|
||||
do while (particle /= 0_bit_kind)
|
||||
tz = trailz(particle)
|
||||
idx_particle = idx_particle + 1
|
||||
exc(0,2) = exc(0,2) + 1
|
||||
exc(idx_particle,2) = tz+ishift
|
||||
particle = iand(particle,particle-1_bit_kind)
|
||||
enddo
|
||||
if (iand(exc(0,1),exc(0,2))==2) then ! exc(0,1)==2 or exc(0,2)==2
|
||||
exit
|
||||
endif
|
||||
do while (hole /= 0_bit_kind)
|
||||
tz = trailz(hole)
|
||||
idx_hole = idx_hole + 1
|
||||
exc(0,1) = exc(0,1) + 1
|
||||
exc(idx_hole,1) = tz+ishift
|
||||
hole = iand(hole,hole-1_bit_kind)
|
||||
enddo
|
||||
if (iand(exc(0,1),exc(0,2))==2) then ! exc(0,1)==2 or exc(0,2)==2
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
||||
select case (exc(0,1))
|
||||
|
||||
case(1)
|
||||
|
||||
high = max(exc(1,1), exc(1,2))-1
|
||||
low = min(exc(1,1), exc(1,2))
|
||||
|
||||
ASSERT (low >= 0)
|
||||
ASSERT (high > 0)
|
||||
|
||||
k = ishft(high,-bit_kind_shift)
|
||||
j = ishft(low,-bit_kind_shift)
|
||||
m = iand(high,bit_kind_size-1)
|
||||
n = iand(low,bit_kind_size-1)
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j), &
|
||||
iand( ishft(1_bit_kind,m)-1_bit_kind, &
|
||||
not(ishft(1_bit_kind,n))+1_bit_kind)) )
|
||||
else
|
||||
nperm = nperm + popcnt( &
|
||||
iand(det1(j), &
|
||||
iand(not(0_bit_kind), &
|
||||
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
|
||||
+ popcnt(iand(det1(k), &
|
||||
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
|
||||
|
||||
do i=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(i))
|
||||
end do
|
||||
|
||||
endif
|
||||
|
||||
case (2)
|
||||
|
||||
do l=1,2
|
||||
high = max(exc(l,1), exc(l,2))-1
|
||||
low = min(exc(l,1), exc(l,2))
|
||||
|
||||
ASSERT (low > 0)
|
||||
ASSERT (high > 0)
|
||||
|
||||
k = ishft(high,-bit_kind_shift)
|
||||
j = ishft(low,-bit_kind_shift)
|
||||
m = iand(high,bit_kind_size-1)
|
||||
n = iand(low,bit_kind_size-1)
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j), &
|
||||
iand( ishft(1_bit_kind,m)-1_bit_kind, &
|
||||
not(ishft(1_bit_kind,n))+1_bit_kind)) )
|
||||
else
|
||||
nperm = nperm + popcnt( &
|
||||
iand(det1(j), &
|
||||
iand(not(0_bit_kind), &
|
||||
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
|
||||
+ popcnt(iand(det1(k), &
|
||||
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
|
||||
|
||||
do i=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(i))
|
||||
end do
|
||||
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
a = min(exc(1,1), exc(1,2))
|
||||
b = max(exc(1,1), exc(1,2))
|
||||
c = min(exc(2,1), exc(2,2))
|
||||
d = max(exc(2,1), exc(2,2))
|
||||
if (c>a .and. c<b .and. d>b) then
|
||||
nperm = nperm + 1
|
||||
endif
|
||||
end select
|
||||
|
||||
phase = phase_dble(iand(nperm,1))
|
||||
|
||||
end
|
||||
|
||||
subroutine get_mono_excitation_spin_new(det1,det2,exc,phase,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns the excitation operator between two singly excited determinants and the phase
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: det1(Nint)
|
||||
integer(bit_kind), intent(in) :: det2(Nint)
|
||||
integer, intent(out) :: exc(0:2,2)
|
||||
double precision, intent(out) :: phase
|
||||
integer :: tz
|
||||
integer :: l, idx_hole, idx_particle, ishift
|
||||
integer :: nperm
|
||||
integer :: i,j,k,m,n
|
||||
integer :: high, low
|
||||
integer :: a,b,c,d
|
||||
integer(bit_kind) :: hole, particle, tmp
|
||||
double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
nperm = 0
|
||||
exc(0,1) = 0
|
||||
exc(0,2) = 0
|
||||
|
||||
ishift = 1-bit_kind_size
|
||||
do l=1,Nint
|
||||
ishift = ishift + bit_kind_size
|
||||
if (det1(l) == det2(l)) then
|
||||
cycle
|
||||
endif
|
||||
tmp = xor( det1(l), det2(l) )
|
||||
particle = iand(tmp, det2(l))
|
||||
hole = iand(tmp, det1(l))
|
||||
if (particle /= 0_bit_kind) then
|
||||
tz = trailz(particle)
|
||||
exc(0,2) = 1
|
||||
exc(1,2) = tz+ishift
|
||||
endif
|
||||
if (hole /= 0_bit_kind) then
|
||||
tz = trailz(hole)
|
||||
exc(0,1) = 1
|
||||
exc(1,1) = tz+ishift
|
||||
endif
|
||||
|
||||
if ( iand(exc(0,1),exc(0,2)) /= 1) then ! exc(0,1)/=1 and exc(0,2) /= 1
|
||||
cycle
|
||||
endif
|
||||
|
||||
high = max(exc(1,1), exc(1,2))-1
|
||||
low = min(exc(1,1), exc(1,2))
|
||||
|
||||
ASSERT (low >= 0)
|
||||
ASSERT (high > 0)
|
||||
|
||||
k = ishft(high,-bit_kind_shift)
|
||||
j = ishft(low,-bit_kind_shift)
|
||||
m = iand(high,bit_kind_size-1)
|
||||
n = iand(low,bit_kind_size-1)
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j), &
|
||||
iand( ishft(1_bit_kind,m)-1_bit_kind, &
|
||||
not(ishft(1_bit_kind,n))+1_bit_kind)) )
|
||||
else
|
||||
nperm = nperm + popcnt( &
|
||||
iand(det1(j), &
|
||||
iand(not(0_bit_kind), &
|
||||
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
|
||||
+ popcnt(iand(det1(k), &
|
||||
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
|
||||
|
||||
do i=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(i))
|
||||
end do
|
||||
|
||||
endif
|
||||
|
||||
phase = phase_dble(iand(nperm,1))
|
||||
return
|
||||
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint)
|
||||
use bitmasks
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
Pseudo Bitmask ZMQ
|
||||
Pseudo Bitmask ZMQ FourIdx
|
||||
|
|
|
|||
Loading…
Reference in New Issue