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Corrected filter_connected_davidson
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@ -77,6 +77,12 @@ Documentation
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`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L222>`_
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`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L222>`_
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Min and max values of the integers of the keys of the reference
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Min and max values of the integers of the keys of the reference
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`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connections.irp.f#L10>`_
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.br
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`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connections.irp.f#L2>`_
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Number of integers to represent the connections between determinants
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_
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True if the Davidson algorithm is converged
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True if the Davidson algorithm is converged
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@ -228,15 +234,7 @@ Documentation
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idx(0) is the number of determinants that interact with key1
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idx(0) is the number of determinants that interact with key1
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`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L310>`_
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`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L310>`_
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standard filter_connected_i_H_psi but returns in addition
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Undocumented
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.br
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the array of the index of the non connected determinants to key1
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.br
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in order to know what double excitation can be repeated on key1
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.br
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idx_repeat(0) is the number of determinants that can be used
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.br
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to repeat the excitations
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`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
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`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
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Returns <S^2>
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Returns <S^2>
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@ -111,7 +111,7 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
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integer(bit_kind), intent(in) :: key2(Nint,2)
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integer(bit_kind), intent(in) :: key2(Nint,2)
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integer, intent(out) :: idx(0:sze)
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integer, intent(out) :: idx(0:sze)
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integer :: i,j,l
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integer :: i,j,k,l
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integer :: degree_x2
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integer :: degree_x2
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integer :: j_int, j_start
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integer :: j_int, j_start
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integer*8 :: itmp
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integer*8 :: itmp
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@ -141,67 +141,77 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
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enddo
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enddo
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enddo
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enddo
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! l=1
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! !DIR$ LOOP COUNT (1000)
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! do i=1,sze
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! degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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! popcnt(xor( key1(2,1,i), key2(2,1)))
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! if (degree_x2 < 5) then
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! if (idx(l) /= i) then
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! print *, l, idx(l), i
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! endif
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! idx(l) = i
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! l = l+1
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! endif
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! enddo
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else if (Nint==2) then
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else if (Nint==2) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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i = idx(0)
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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do j_int=1,N_con_int
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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itmp = det_connections(j_int,i)
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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do while (itmp /= 0_8)
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popcnt(xor( key1(2,2,i), key2(2,2)))
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j_start = ishft(j_int-1,13) + ishft(trailz(itmp),7)
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if (degree_x2 < 5) then
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do j = j_start+1, min(j_start+128,i-1)
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idx(l) = i
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degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
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l = l+1
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popcnt(xor( key1(2,1,j), key2(2,1))) + &
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endif
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popcnt(xor( key1(1,2,j), key2(1,2))) + &
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popcnt(xor( key1(2,2,j), key2(2,2)))
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if (degree_x2 < 5) then
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idx(l) = j
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l = l+1
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endif
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enddo
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itmp = iand(itmp-1_8,itmp)
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enddo
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enddo
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enddo
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else if (Nint==3) then
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else if (Nint==3) then
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!DIR$ LOOP COUNT (1000)
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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i = idx(0)
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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do j_int=1,N_con_int
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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itmp = det_connections(j_int,i)
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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do while (itmp /= 0_8)
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popcnt(xor( key1(2,2,i), key2(2,2))) + &
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j_start = ishft(j_int-1,13) + ishft(trailz(itmp),7)
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popcnt(xor( key1(3,1,i), key2(3,1))) + &
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do j = j_start+1, min(j_start+128,i-1)
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popcnt(xor( key1(3,2,i), key2(3,2)))
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degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
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if (degree_x2 < 5) then
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popcnt(xor( key1(1,2,j), key2(1,2))) + &
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idx(l) = i
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popcnt(xor( key1(2,1,j), key2(2,1))) + &
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l = l+1
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popcnt(xor( key1(2,2,j), key2(2,2))) + &
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endif
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popcnt(xor( key1(3,1,j), key2(3,1))) + &
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popcnt(xor( key1(3,2,j), key2(3,2)))
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if (degree_x2 < 5) then
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idx(l) = j
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l = l+1
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endif
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enddo
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itmp = iand(itmp-1_8,itmp)
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enddo
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enddo
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enddo
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else
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else
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!DIR$ LOOP COUNT (1000)
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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i = idx(0)
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degree_x2 = 0
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do j_int=1,N_con_int
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!DEC$ LOOP COUNT MIN(4)
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itmp = det_connections(j_int,i)
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do j=1,Nint
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do while (itmp /= 0_8)
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degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
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j_start = ishft(j_int-1,13) + ishft(trailz(itmp),7)
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popcnt(xor( key1(j,2,i), key2(j,2)))
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do j = j_start+1, min(j_start+128,i-1)
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if (degree_x2 > 4) then
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degree_x2 = 0
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exit
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!DEC$ LOOP COUNT MIN(4)
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endif
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do k=1,Nint
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degree_x2 = degree_x2+ popcnt(xor( key1(k,1,j), key2(k,1))) +&
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popcnt(xor( key1(k,2,j), key2(k,2)))
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if (degree_x2 > 4) then
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exit
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endif
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enddo
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if (degree_x2 <= 5) then
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idx(l) = j
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l = l+1
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endif
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enddo
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itmp = iand(itmp-1_8,itmp)
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enddo
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enddo
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if (degree_x2 <= 5) then
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idx(l) = i
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l = l+1
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endif
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enddo
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enddo
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endif
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endif
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@ -868,9 +868,11 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
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call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
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do jj=1,idx(0)
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do jj=1,idx(0)
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j = idx(jj)
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j = idx(jj)
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call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
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if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
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vt (i) = vt (i) + hij*u_0(j)
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call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
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vt (j) = vt (j) + hij*u_0(i)
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vt (i) = vt (i) + hij*u_0(j)
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vt (j) = vt (j) + hij*u_0(i)
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endif
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO
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