subroutine filter_connected(key1,key2,Nint,sze,idx) use bitmasks implicit none BEGIN_DOC ! Filters out the determinants that are not connected by H ! ! returns the array idx which contains the index of the ! ! determinants in the array key1 that interact ! ! via the H operator with key2. ! ! idx(0) is the number of determinants that interact with key1 END_DOC integer, intent(in) :: Nint, sze integer(bit_kind), intent(in) :: key1(Nint,2,sze) integer(bit_kind), intent(in) :: key2(Nint,2) integer, intent(out) :: idx(0:sze) integer :: i,j,l integer :: degree_x2 ASSERT (Nint > 0) ASSERT (sze >= 0) l=1 if (Nint==1) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) & + popcnt( xor( key1(1,2,i), key2(1,2))) if (degree_x2 > 4) then cycle else idx(l) = i l = l+1 endif enddo else if (Nint==2) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(2,1,i), key2(2,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) + & popcnt(xor( key1(2,2,i), key2(2,2))) if (degree_x2 > 4) then cycle else idx(l) = i l = l+1 endif enddo else if (Nint==3) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) + & popcnt(xor( key1(2,1,i), key2(2,1))) + & popcnt(xor( key1(2,2,i), key2(2,2))) + & popcnt(xor( key1(3,1,i), key2(3,1))) + & popcnt(xor( key1(3,2,i), key2(3,2))) if (degree_x2 > 4) then cycle else idx(l) = i l = l+1 endif enddo else !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = 0 !DEC$ LOOP COUNT MIN(4) do j=1,Nint degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +& popcnt(xor( key1(j,2,i), key2(j,2))) if (degree_x2 > 4) then exit endif enddo if (degree_x2 <= 5) then idx(l) = i l = l+1 endif enddo endif idx(0) = l-1 end subroutine getMobiles(key,key_mask, mobiles,Nint) use bitmasks integer(bit_kind),intent(in) :: key(Nint,2), key_mask(Nint,2) integer,intent(out) :: mobiles(2) integer,intent(in) :: Nint integer(bit_kind) :: mobileMask(2) if(Nint /= 1) then print *, "GETMOBILES UNIMPLEMENTED" stop end if mobileMask(1) = xor(key(1,1), key_mask(1,1)) mobileMask(2) = xor(key(1,2), key_mask(1,2)) if(mobileMask(1) /= 0 .and. mobileMask(2) /= 0) then mobiles(1) = trailz(mobileMask(1)) + 1 mobiles(2) = bit_kind*8 - leadz(mobileMask(2)) + mo_tot_num else if(mobileMask(1) /= 0) then mobiles(1) = trailz(mobileMask(1)) + 1 mobiles(2) = bit_kind*8 - leadz(mobileMask(1)) else mobiles(1) = (trailz(mobileMask(2)) + 1) + mo_tot_num mobiles(2) = bit_kind*8 - leadz(mobileMask(2)) + mo_tot_num end if end subroutine subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, Nint) use bitmasks integer, intent(in) :: Nint, N_minilist integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2) integer, intent(out) :: N_microlist(mo_tot_num*2), idx_microlist(N_minilist, mo_tot_num*2) integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist, mo_tot_num*2) integer :: i,j,k N_microlist(:) = N_minilist do i=1,mo_tot_num*2 microlist(:,:,:,i) = minilist(:,:,:) end do do i=1,N_minilist idx_microlist(i,:) = i end do end subroutine subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx) use bitmasks BEGIN_DOC ! returns the array idx which contains the index of the ! ! determinants in the array key1 that interact ! ! via the H operator with key2. ! ! idx(0) is the number of determinants that interact with key1 END_DOC implicit none integer, intent(in) :: Nint, sze integer(bit_kind), intent(in) :: key1(Nint,2,sze) integer(bit_kind), intent(in) :: key2(Nint,2) integer, intent(out) :: idx(0:sze) integer :: i,l,m integer :: degree_x2 ASSERT (Nint > 0) ASSERT (Nint == N_int) ASSERT (sze > 0) l=1 if (Nint==1) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) if (degree_x2 <= 4) then idx(l) = i l = l+1 endif enddo else if (Nint==2) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(2,1,i), key2(2,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) + & popcnt(xor( key1(2,2,i), key2(2,2))) if (degree_x2 <= 4) then idx(l) = i l = l+1 endif enddo else if (Nint==3) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) + & popcnt(xor( key1(2,1,i), key2(2,1))) + & popcnt(xor( key1(2,2,i), key2(2,2))) + & popcnt(xor( key1(3,1,i), key2(3,1))) + & popcnt(xor( key1(3,2,i), key2(3,2))) if (degree_x2 <= 4) then idx(l) = i l = l+1 endif enddo else integer, save :: icount(4) = (/0,0,0,0/) !DIR$ LOOP COUNT (1000) outer: do i=1,sze degree_x2 = 0 !DEC$ LOOP COUNT MIN(4) do m=1,Nint if ( key1(m,1,i) /= key2(m,1)) then degree_x2 = degree_x2+ popcnt(xor( key1(m,1,i), key2(m,1))) endif if ( key1(m,2,i) /= key2(m,2)) then degree_x2 = degree_x2+ popcnt(xor( key1(m,2,i), key2(m,2))) endif if (degree_x2 > 4) then cycle outer endif enddo idx(l) = i l = l+1 icount(3) = icount(3) + 1_8 enddo outer endif idx(0) = l-1 end subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat) use bitmasks BEGIN_DOC ! standard filter_connected_i_H_psi but returns in addition ! ! the array of the index of the non connected determinants to key1 ! ! in order to know what double excitation can be repeated on key1 ! ! idx_repeat(0) is the number of determinants that can be used ! ! to repeat the excitations END_DOC implicit none integer, intent(in) :: Nint, sze integer(bit_kind), intent(in) :: key1(Nint,2,sze) integer(bit_kind), intent(in) :: key2(Nint,2) integer, intent(out) :: idx(0:sze) integer, intent(out) :: idx_repeat(0:sze) integer :: i,l,l_repeat,m integer :: degree_x2 ASSERT (Nint > 0) ASSERT (Nint == N_int) ASSERT (sze > 0) integer :: degree degree = popcnt(xor( ref_bitmask(1,1), key2(1,1))) + & popcnt(xor( ref_bitmask(1,2), key2(1,2))) !DEC$ NOUNROLL do m=2,Nint degree = degree+ popcnt(xor( ref_bitmask(m,1), key2(m,1))) + & popcnt(xor( ref_bitmask(m,2), key2(m,2))) enddo degree = ishft(degree,-1) l_repeat=1 l=1 if(degree == 2)then if (Nint==1) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) if (degree_x2 < 5) then if(degree_x2 .ne. 0)then idx(l) = i l = l+1 endif elseif(degree_x2>6)then idx_repeat(l_repeat) = i l_repeat = l_repeat + 1 endif enddo else if (Nint==2) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(2,1,i), key2(2,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) + & popcnt(xor( key1(2,2,i), key2(2,2))) if (degree_x2 < 5) then if(degree_x2 .ne. 0)then idx(l) = i l = l+1 endif elseif(degree_x2>6)then idx_repeat(l_repeat) = i l_repeat = l_repeat + 1 endif enddo else if (Nint==3) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) + & popcnt(xor( key1(2,1,i), key2(2,1))) + & popcnt(xor( key1(2,2,i), key2(2,2))) + & popcnt(xor( key1(3,1,i), key2(3,1))) + & popcnt(xor( key1(3,2,i), key2(3,2))) if(degree_x2>6)then idx_repeat(l_repeat) = i l_repeat = l_repeat + 1 else if (degree_x2 < 5) then if(degree_x2 .ne. 0)then idx(l) = i l = l+1 endif endif enddo else !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = 0 !DEC$ LOOP COUNT MIN(4) do m=1,Nint degree_x2 = degree_x2+ popcnt(xor( key1(m,1,i), key2(m,1))) +& popcnt(xor( key1(m,2,i), key2(m,2))) if (degree_x2 > 4) then exit endif enddo if (degree_x2 <= 5) then if(degree_x2 .ne. 0)then idx(l) = i l = l+1 endif elseif(degree_x2>6)then idx_repeat(l_repeat) = i l_repeat = l_repeat + 1 endif enddo endif elseif(degree==1)then if (Nint==1) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) if (degree_x2 < 5) then if(degree_x2 .ne. 0)then idx(l) = i l = l+1 endif else idx_repeat(l_repeat) = i l_repeat = l_repeat + 1 endif enddo else if (Nint==2) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(2,1,i), key2(2,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) + & popcnt(xor( key1(2,2,i), key2(2,2))) if (degree_x2 < 5) then if(degree_x2 .ne. 0)then idx(l) = i l = l+1 endif else idx_repeat(l_repeat) = i l_repeat = l_repeat + 1 endif enddo else if (Nint==3) then !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & popcnt(xor( key1(1,2,i), key2(1,2))) + & popcnt(xor( key1(2,1,i), key2(2,1))) + & popcnt(xor( key1(2,2,i), key2(2,2))) + & popcnt(xor( key1(3,1,i), key2(3,1))) + & popcnt(xor( key1(3,2,i), key2(3,2))) if (degree_x2 < 5) then if(degree_x2 .ne. 0)then idx(l) = i l = l+1 endif else idx_repeat(l_repeat) = i l_repeat = l_repeat + 1 endif enddo else !DIR$ LOOP COUNT (1000) do i=1,sze degree_x2 = 0 !DEC$ LOOP COUNT MIN(4) do m=1,Nint degree_x2 = degree_x2+ popcnt(xor( key1(m,1,i), key2(m,1))) +& popcnt(xor( key1(m,2,i), key2(m,2))) if (degree_x2 > 4) then exit endif enddo if (degree_x2 <= 5) then if(degree_x2 .ne. 0)then idx(l) = i l = l+1 endif else idx_repeat(l_repeat) = i l_repeat = l_repeat + 1 endif enddo endif else ! print*,'more than a double excitation, can not apply the ' ! print*,'SC2 dressing of the diagonal element .....' ! print*,'stop !!' ! print*,'degree = ',degree ! stop idx(0) = 0 idx_repeat(0) = 0 endif idx(0) = l-1 idx_repeat(0) = l_repeat-1 end