1651 lines
52 KiB
Fortran
1651 lines
52 KiB
Fortran
subroutine get_excitation_degree(key1,key2,degree,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 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,2)
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integer(bit_kind), intent(in) :: key2(Nint,2)
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integer, intent(out) :: degree
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integer :: l
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ASSERT (Nint > 0)
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degree = popcnt(xor( key1(1,1), key2(1,1))) + &
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popcnt(xor( key1(1,2), key2(1,2)))
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!DIR$ NOUNROLL
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do l=2,Nint
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degree = degree+ popcnt(xor( key1(l,1), key2(l,1))) + &
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popcnt(xor( key1(l,2), key2(l,2)))
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enddo
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ASSERT (degree >= 0)
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degree = ishft(degree,-1)
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end
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subroutine get_excitation(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,2)
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integer(bit_kind), intent(in) :: det2(Nint,2)
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integer, intent(out) :: exc(0:2,2,2)
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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,spin)
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! ex :
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! exc(0,1,1) = number of holes alpha
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! exc(0,2,1) = number of particle alpha
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! exc(0,2,2) = number of particle beta
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! exc(1,2,1) = first particle alpha
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! exc(1,1,1) = first hole alpha
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! exc(1,2,2) = first particle beta
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! exc(1,1,2) = first hole beta
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ASSERT (Nint > 0)
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!DIR$ FORCEINLINE
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call get_excitation_degree(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)
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call get_double_excitation(det1,det2,exc,phase,Nint)
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return
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case (1)
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call get_mono_excitation(det1,det2,exc,phase,Nint)
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return
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case(0)
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return
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end select
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end
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subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Decodes the exc arrays returned by get_excitation.
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! h1,h2 : Holes
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! p1,p2 : Particles
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! s1,s2 : Spins (1:alpha, 2:beta)
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! degree : Degree of excitation
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END_DOC
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integer, intent(in) :: exc(0:2,2,2),degree
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integer, intent(out) :: h1,h2,p1,p2,s1,s2
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ASSERT (degree > 0)
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ASSERT (degree < 3)
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select case(degree)
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case(2)
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if (exc(0,1,1) == 2) then
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h1 = exc(1,1,1)
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h2 = exc(2,1,1)
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p1 = exc(1,2,1)
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p2 = exc(2,2,1)
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s1 = 1
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s2 = 1
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else if (exc(0,1,2) == 2) then
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h1 = exc(1,1,2)
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h2 = exc(2,1,2)
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p1 = exc(1,2,2)
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p2 = exc(2,2,2)
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s1 = 2
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s2 = 2
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else
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h1 = exc(1,1,1)
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h2 = exc(1,1,2)
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p1 = exc(1,2,1)
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p2 = exc(1,2,2)
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s1 = 1
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s2 = 2
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endif
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case(1)
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if (exc(0,1,1) == 1) then
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h1 = exc(1,1,1)
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h2 = 0
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p1 = exc(1,2,1)
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p2 = 0
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s1 = 1
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s2 = 0
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else
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h1 = exc(1,1,2)
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h2 = 0
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p1 = exc(1,2,2)
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p2 = 0
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s1 = 2
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s2 = 0
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endif
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case(0)
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h1 = 0
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p1 = 0
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h2 = 0
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p2 = 0
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s1 = 0
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s2 = 0
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end select
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end
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subroutine get_double_excitation(det1,det2,exc,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 two excitation operators between two doubly excited 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,2)
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integer(bit_kind), intent(in) :: det2(Nint,2)
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integer, intent(out) :: 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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exc(0,1,1) = 0
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exc(0,2,1) = 0
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exc(0,1,2) = 0
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exc(0,2,2) = 0
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do ispin = 1,2
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idx_particle = 0
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idx_hole = 0
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ishift = 1-bit_kind_size
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do l=1,Nint
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ishift = ishift + bit_kind_size
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if (det1(l,ispin) == det2(l,ispin)) then
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cycle
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endif
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tmp = xor( det1(l,ispin), det2(l,ispin) )
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particle = iand(tmp, det2(l,ispin))
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hole = iand(tmp, det1(l,ispin))
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do while (particle /= 0_bit_kind)
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tz = trailz(particle)
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idx_particle = idx_particle + 1
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exc(0,2,ispin) = exc(0,2,ispin) + 1
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exc(idx_particle,2,ispin) = tz+ishift
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particle = iand(particle,particle-1_bit_kind)
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enddo
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if (iand(exc(0,1,ispin),exc(0,2,ispin))==2) then ! exc(0,1,ispin)==2 or exc(0,2,ispin)==2
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exit
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endif
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do while (hole /= 0_bit_kind)
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tz = trailz(hole)
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idx_hole = idx_hole + 1
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exc(0,1,ispin) = exc(0,1,ispin) + 1
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exc(idx_hole,1,ispin) = tz+ishift
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hole = iand(hole,hole-1_bit_kind)
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enddo
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if (iand(exc(0,1,ispin),exc(0,2,ispin))==2) then ! exc(0,1,ispin)==2 or exc(0,2,ispin)
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exit
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endif
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enddo
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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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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 (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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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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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 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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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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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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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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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_mono_excitation(det1,det2,exc,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 operator between two singly excited 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,2)
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integer(bit_kind), intent(in) :: det2(Nint,2)
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integer, intent(out) :: 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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exc(0,1,1) = 0
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exc(0,2,1) = 0
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exc(0,1,2) = 0
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exc(0,2,2) = 0
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do ispin = 1,2
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ishift = 1-bit_kind_size
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do l=1,Nint
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ishift = ishift + bit_kind_size
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if (det1(l,ispin) == det2(l,ispin)) then
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cycle
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endif
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tmp = xor( det1(l,ispin), det2(l,ispin) )
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particle = iand(tmp, det2(l,ispin))
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hole = iand(tmp, det1(l,ispin))
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if (particle /= 0_bit_kind) then
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tz = trailz(particle)
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exc(0,2,ispin) = 1
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exc(1,2,ispin) = tz+ishift
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endif
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if (hole /= 0_bit_kind) then
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tz = trailz(hole)
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exc(0,1,ispin) = 1
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exc(1,1,ispin) = tz+ishift
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endif
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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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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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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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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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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 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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use bitmasks
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implicit none
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BEGIN_DOC
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! Gives the inidices(+1) of the bits set to 1 in the bit string
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! For alpha/beta determinants
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint,2)
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integer, intent(out) :: list(Nint*bit_kind_size,2)
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integer, intent(out) :: n_elements(2)
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integer :: i, j, ishift
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integer(bit_kind) :: l
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n_elements(1) = 0
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n_elements(2) = 0
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ishift = 1
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do i=1,Nint
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l = string(i,1)
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do while (l /= 0_bit_kind)
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j = trailz(l)
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n_elements(1) = n_elements(1)+1
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l = ibclr(l,j)
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list(n_elements(1),1) = ishift+j
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enddo
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l = string(i,2)
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do while (l /= 0_bit_kind)
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j = trailz(l)
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n_elements(2) = n_elements(2)+1
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l = ibclr(l,j)
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list(n_elements(2),2) = ishift+j
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enddo
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ishift = ishift + bit_kind_size
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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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BEGIN_DOC
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! Gives the inidices(+1) of the bits set to 1 in the bit string
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! For alpha/beta determinants
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint,2)
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integer, intent(out) :: list(Nint*bit_kind_size,2)
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integer, intent(out) :: n_elements(2)
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integer :: i, ishift
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integer(bit_kind) :: l
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n_elements(1) = 0
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n_elements(2) = 0
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ishift = 2
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do i=1,Nint
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l = string(i,1)
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do while (l /= 0_bit_kind)
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n_elements(1) = n_elements(1)+1
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list(n_elements(1),1) = ishift+popcnt(l-1_bit_kind) - popcnt(l)
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l = iand(l,l-1_bit_kind)
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enddo
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l = string(i,2)
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do while (l /= 0_bit_kind)
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n_elements(2) = n_elements(2)+1
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list(n_elements(2),2) = ishift+popcnt(l-1_bit_kind) - popcnt(l)
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l = iand(l,l-1_bit_kind)
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enddo
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ishift = ishift + bit_kind_size
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enddo
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end
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subroutine i_H_j(key_i,key_j,Nint,hij)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns <i|H|j> where i and j are determinants
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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double precision, intent(out) :: hij
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: get_mo_bielec_integral_schwartz
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integer :: m,n,p,q
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integer :: i,j,k
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integer :: occ(Nint*bit_kind_size,2)
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double precision :: diag_H_mat_elem, phase,phase_2
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integer :: n_occ_ab(2)
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logical :: has_mipi(Nint*bit_kind_size)
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double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
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PROVIDE mo_bielec_integrals_in_map mo_integrals_map
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
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ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
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ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
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ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
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hij = 0.d0
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!DIR$ FORCEINLINE
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call get_excitation_degree(key_i,key_j,degree,Nint)
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select case (degree)
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case (2)
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha, mono beta
|
|
hij = phase*get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,1), &
|
|
exc(1,1,2), &
|
|
exc(1,2,1), &
|
|
exc(1,2,2) ,mo_integrals_map)
|
|
else if (exc(0,1,1) == 2) then
|
|
! Double alpha
|
|
hij = phase*(get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,1), &
|
|
exc(2,1,1), &
|
|
exc(1,2,1), &
|
|
exc(2,2,1) ,mo_integrals_map) - &
|
|
get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,1), &
|
|
exc(2,1,1), &
|
|
exc(2,2,1), &
|
|
exc(1,2,1) ,mo_integrals_map) )
|
|
else if (exc(0,1,2) == 2) then
|
|
! Double beta
|
|
hij = phase*(get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,2), &
|
|
exc(2,1,2), &
|
|
exc(1,2,2), &
|
|
exc(2,2,2) ,mo_integrals_map) - &
|
|
get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,2), &
|
|
exc(2,1,2), &
|
|
exc(2,2,2), &
|
|
exc(1,2,2) ,mo_integrals_map) )
|
|
endif
|
|
case (1)
|
|
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
|
|
has_mipi = .False.
|
|
if (exc(0,1,1) == 1) then
|
|
! Mono alpha
|
|
m = exc(1,1,1)
|
|
p = exc(1,2,1)
|
|
do k = 1, elec_alpha_num
|
|
i = occ(k,1)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
do k = 1, elec_beta_num
|
|
i = occ(k,2)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
|
|
do k = 1, elec_alpha_num
|
|
hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
|
|
enddo
|
|
do k = 1, elec_beta_num
|
|
hij = hij + mipi(occ(k,2))
|
|
enddo
|
|
|
|
else
|
|
! Mono beta
|
|
m = exc(1,1,2)
|
|
p = exc(1,2,2)
|
|
do k = 1, elec_beta_num
|
|
i = occ(k,2)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
do k = 1, elec_alpha_num
|
|
i = occ(k,1)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
|
|
do k = 1, elec_alpha_num
|
|
hij = hij + mipi(occ(k,1))
|
|
enddo
|
|
do k = 1, elec_beta_num
|
|
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
|
|
enddo
|
|
|
|
endif
|
|
hij = phase*(hij + mo_mono_elec_integral(m,p))
|
|
|
|
case (0)
|
|
hij = diag_H_mat_elem(key_i,Nint)
|
|
end select
|
|
end
|
|
|
|
|
|
|
|
subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Returns <i|H|j> where i and j are determinants
|
|
END_DOC
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
|
double precision, intent(out) :: hij, phase
|
|
|
|
integer,intent(out) :: exc(0:2,2,2)
|
|
integer,intent(out) :: degree
|
|
double precision :: get_mo_bielec_integral_schwartz
|
|
integer :: m,n,p,q
|
|
integer :: i,j,k
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
double precision :: diag_H_mat_elem
|
|
integer :: n_occ_ab(2)
|
|
logical :: has_mipi(Nint*bit_kind_size)
|
|
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
|
|
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (Nint == N_int)
|
|
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
|
|
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
|
|
|
hij = 0.d0
|
|
!DIR$ FORCEINLINE
|
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
|
select case (degree)
|
|
case (2)
|
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
|
if (exc(0,1,1) == 1) then
|
|
! Mono alpha, mono beta
|
|
hij = phase*get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,1), &
|
|
exc(1,1,2), &
|
|
exc(1,2,1), &
|
|
exc(1,2,2) ,mo_integrals_map)
|
|
else if (exc(0,1,1) == 2) then
|
|
! Double alpha
|
|
hij = phase*(get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,1), &
|
|
exc(2,1,1), &
|
|
exc(1,2,1), &
|
|
exc(2,2,1) ,mo_integrals_map) - &
|
|
get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,1), &
|
|
exc(2,1,1), &
|
|
exc(2,2,1), &
|
|
exc(1,2,1) ,mo_integrals_map) )
|
|
else if (exc(0,1,2) == 2) then
|
|
! Double beta
|
|
hij = phase*(get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,2), &
|
|
exc(2,1,2), &
|
|
exc(1,2,2), &
|
|
exc(2,2,2) ,mo_integrals_map) - &
|
|
get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,2), &
|
|
exc(2,1,2), &
|
|
exc(2,2,2), &
|
|
exc(1,2,2) ,mo_integrals_map) )
|
|
endif
|
|
case (1)
|
|
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
|
|
has_mipi = .False.
|
|
if (exc(0,1,1) == 1) then
|
|
! Mono alpha
|
|
m = exc(1,1,1)
|
|
p = exc(1,2,1)
|
|
do k = 1, elec_alpha_num
|
|
i = occ(k,1)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
do k = 1, elec_beta_num
|
|
i = occ(k,2)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
|
|
do k = 1, elec_alpha_num
|
|
hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
|
|
enddo
|
|
do k = 1, elec_beta_num
|
|
hij = hij + mipi(occ(k,2))
|
|
enddo
|
|
|
|
else
|
|
! Mono beta
|
|
m = exc(1,1,2)
|
|
p = exc(1,2,2)
|
|
do k = 1, elec_beta_num
|
|
i = occ(k,2)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
do k = 1, elec_alpha_num
|
|
i = occ(k,1)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
|
|
do k = 1, elec_alpha_num
|
|
hij = hij + mipi(occ(k,1))
|
|
enddo
|
|
do k = 1, elec_beta_num
|
|
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
|
|
enddo
|
|
|
|
endif
|
|
hij = phase*(hij + mo_mono_elec_integral(m,p))
|
|
|
|
case (0)
|
|
hij = diag_H_mat_elem(key_i,Nint)
|
|
end select
|
|
end
|
|
|
|
|
|
|
|
subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Returns <i|H|j> where i and j are determinants
|
|
END_DOC
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
|
double precision, intent(out) :: hij,hmono,hdouble
|
|
|
|
integer :: exc(0:2,2,2)
|
|
integer :: degree
|
|
double precision :: get_mo_bielec_integral_schwartz
|
|
integer :: m,n,p,q
|
|
integer :: i,j,k
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
double precision :: diag_H_mat_elem, phase,phase_2
|
|
integer :: n_occ_ab(2)
|
|
logical :: has_mipi(Nint*bit_kind_size)
|
|
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
|
|
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (Nint == N_int)
|
|
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
|
|
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
|
|
|
hij = 0.d0
|
|
hmono = 0.d0
|
|
hdouble = 0.d0
|
|
!DIR$ FORCEINLINE
|
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
|
select case (degree)
|
|
case (2)
|
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
|
if (exc(0,1,1) == 1) then
|
|
! Mono alpha, mono beta
|
|
hij = phase*get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,1), &
|
|
exc(1,1,2), &
|
|
exc(1,2,1), &
|
|
exc(1,2,2) ,mo_integrals_map)
|
|
else if (exc(0,1,1) == 2) then
|
|
! Double alpha
|
|
hij = phase*(get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,1), &
|
|
exc(2,1,1), &
|
|
exc(1,2,1), &
|
|
exc(2,2,1) ,mo_integrals_map) - &
|
|
get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,1), &
|
|
exc(2,1,1), &
|
|
exc(2,2,1), &
|
|
exc(1,2,1) ,mo_integrals_map) )
|
|
else if (exc(0,1,2) == 2) then
|
|
! Double beta
|
|
hij = phase*(get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,2), &
|
|
exc(2,1,2), &
|
|
exc(1,2,2), &
|
|
exc(2,2,2) ,mo_integrals_map) - &
|
|
get_mo_bielec_integral_schwartz( &
|
|
exc(1,1,2), &
|
|
exc(2,1,2), &
|
|
exc(2,2,2), &
|
|
exc(1,2,2) ,mo_integrals_map) )
|
|
endif
|
|
case (1)
|
|
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
|
|
has_mipi = .False.
|
|
if (exc(0,1,1) == 1) then
|
|
! Mono alpha
|
|
m = exc(1,1,1)
|
|
p = exc(1,2,1)
|
|
do k = 1, elec_alpha_num
|
|
i = occ(k,1)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
do k = 1, elec_beta_num
|
|
i = occ(k,2)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
|
|
do k = 1, elec_alpha_num
|
|
hdouble = hdouble + mipi(occ(k,1)) - miip(occ(k,1))
|
|
enddo
|
|
do k = 1, elec_beta_num
|
|
hdouble = hdouble + mipi(occ(k,2))
|
|
enddo
|
|
|
|
else
|
|
! Mono beta
|
|
m = exc(1,1,2)
|
|
p = exc(1,2,2)
|
|
do k = 1, elec_beta_num
|
|
i = occ(k,2)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
do k = 1, elec_alpha_num
|
|
i = occ(k,1)
|
|
if (.not.has_mipi(i)) then
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
has_mipi(i) = .True.
|
|
endif
|
|
enddo
|
|
|
|
do k = 1, elec_alpha_num
|
|
hdouble = hdouble + mipi(occ(k,1))
|
|
enddo
|
|
do k = 1, elec_beta_num
|
|
hdouble = hdouble + mipi(occ(k,2)) - miip(occ(k,2))
|
|
enddo
|
|
|
|
endif
|
|
hmono = mo_mono_elec_integral(m,p)
|
|
hij = phase*(hdouble + hmono)
|
|
|
|
case (0)
|
|
hij = diag_H_mat_elem(key_i,Nint)
|
|
end select
|
|
end
|
|
|
|
|
|
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
|
|
integer, intent(in) :: N_fullList
|
|
integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
|
|
integer,intent(out) :: idx_miniList(N_fullList), N_miniList
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind) :: key_mask(Nint, 2)
|
|
integer :: ni, i, n_a, n_b, e_a, e_b
|
|
|
|
|
|
n_a = 0
|
|
n_b = 0
|
|
do ni=1,nint
|
|
n_a = n_a + popcnt(key_mask(ni,1))
|
|
n_b = n_b + popcnt(key_mask(ni,2))
|
|
end do
|
|
|
|
if(n_a == 0) then
|
|
N_miniList = N_fullList
|
|
miniList(:,:,:) = fullList(:,:,:)
|
|
do i=1,N_fullList
|
|
idx_miniList(i) = i
|
|
end do
|
|
return
|
|
end if
|
|
|
|
N_miniList = 0
|
|
|
|
do i=1,N_fullList
|
|
e_a = n_a
|
|
e_b = n_b
|
|
do ni=1,nint
|
|
e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
|
|
e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
|
|
end do
|
|
|
|
if(e_a + e_b <= 2) then
|
|
N_miniList = N_miniList + 1
|
|
miniList(:,:,N_miniList) = fullList(:,:,i)
|
|
idx_miniList(N_miniList) = i
|
|
end if
|
|
end do
|
|
end subroutine
|
|
|
|
subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
|
|
integer, intent(in) :: N_fullList
|
|
integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
|
|
integer(bit_kind) :: subList(Nint, 2, N_fullList)
|
|
logical,intent(out) :: fullMatch
|
|
integer,intent(out) :: N_miniList
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind) :: key_mask(Nint, 2)
|
|
integer :: ni, i, k, l, N_subList
|
|
|
|
|
|
fullMatch = .false.
|
|
l = 0
|
|
N_miniList = 0
|
|
N_subList = 0
|
|
|
|
do ni = 1,Nint
|
|
l += popcnt(key_mask(ni,1)) + popcnt(key_mask(ni,2))
|
|
end do
|
|
|
|
if(l == 0) then
|
|
N_miniList = N_fullList
|
|
miniList(:,:,:N_miniList) = fullList(:,:,:N_minilist)
|
|
else
|
|
do i=N_fullList,1,-1
|
|
k = l
|
|
do ni=1,nint
|
|
k -= popcnt(iand(key_mask(ni,1), fullList(ni,1,i))) + popcnt(iand(key_mask(ni,2), fullList(ni,2,i)))
|
|
end do
|
|
if(k == 2) then
|
|
N_subList += 1
|
|
subList(:,:,N_subList) = fullList(:,:,i)
|
|
else if(k == 1) then
|
|
N_minilist += 1
|
|
miniList(:,:,N_minilist) = fullList(:,:,i)
|
|
else if(k == 0) then
|
|
fullMatch = .true.
|
|
return
|
|
end if
|
|
end do
|
|
end if
|
|
|
|
if(N_subList > 0) then
|
|
miniList(:,:,N_minilist+1:N_minilist+N_subList) = sublist(:,:,:N_subList)
|
|
N_minilist = N_minilist + N_subList
|
|
end if
|
|
end subroutine
|
|
|
|
|
|
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
|
!
|
|
! Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
|
! is connected.
|
|
! The i_H_psi_minilist is much faster but requires to build the
|
|
! minilists
|
|
END_DOC
|
|
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
|
|
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
|
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
|
double precision, intent(out) :: i_H_psi_array(Nstate)
|
|
|
|
integer :: i, ii,j
|
|
double precision :: phase
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: hij
|
|
integer :: idx(0:Ndet)
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (N_int == Nint)
|
|
ASSERT (Nstate > 0)
|
|
ASSERT (Ndet > 0)
|
|
ASSERT (Ndet_max >= Ndet)
|
|
i_H_psi_array = 0.d0
|
|
|
|
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
|
do ii=1,idx(0)
|
|
i = idx(ii)
|
|
!DIR$ FORCEINLINE
|
|
call i_H_j(keys(1,1,i),key,Nint,hij)
|
|
do j = 1, Nstate
|
|
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
|
|
subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist
|
|
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
|
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
|
double precision, intent(out) :: i_H_psi_array(Nstate)
|
|
|
|
integer :: i, ii,j, i_in_key, i_in_coef
|
|
double precision :: phase
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: hij
|
|
integer :: idx(0:Ndet)
|
|
BEGIN_DOC
|
|
! Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
|
!
|
|
! Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
|
! is connected. The |J> are searched in short pre-computed lists.
|
|
END_DOC
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (N_int == Nint)
|
|
ASSERT (Nstate > 0)
|
|
ASSERT (Ndet > 0)
|
|
ASSERT (Ndet_max >= Ndet)
|
|
i_H_psi_array = 0.d0
|
|
|
|
call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
|
|
do ii=1,idx(0)
|
|
i_in_key = idx(ii)
|
|
i_in_coef = idx_key(idx(ii))
|
|
!DIR$ FORCEINLINE
|
|
call i_H_j(keys(1,1,i_in_key),key,Nint,hij)
|
|
do j = 1, Nstate
|
|
i_H_psi_array(j) = i_H_psi_array(j) + coef(i_in_coef,j)*hij
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_interaction,interactions)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
|
|
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
|
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
|
double precision, intent(out) :: i_H_psi_array(Nstate)
|
|
double precision, intent(out) :: interactions(Ndet)
|
|
integer,intent(out) :: idx_interaction(0:Ndet)
|
|
|
|
integer :: i, ii,j
|
|
double precision :: phase
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: hij
|
|
integer :: idx(0:Ndet),n_interact
|
|
BEGIN_DOC
|
|
! <key|H|psi> for the various Nstates
|
|
END_DOC
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (N_int == Nint)
|
|
ASSERT (Nstate > 0)
|
|
ASSERT (Ndet > 0)
|
|
ASSERT (Ndet_max >= Ndet)
|
|
i_H_psi_array = 0.d0
|
|
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
|
n_interact = 0
|
|
do ii=1,idx(0)
|
|
i = idx(ii)
|
|
!DIR$ FORCEINLINE
|
|
call i_H_j(keys(1,1,i),key,Nint,hij)
|
|
if(dabs(hij).ge.1.d-8)then
|
|
if(i.ne.1)then
|
|
n_interact += 1
|
|
interactions(n_interact) = hij
|
|
idx_interaction(n_interact) = i
|
|
endif
|
|
endif
|
|
do j = 1, Nstate
|
|
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
|
enddo
|
|
enddo
|
|
idx_interaction(0) = n_interact
|
|
end
|
|
|
|
|
|
subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! <key|H|psi> for the various Nstate
|
|
!
|
|
! 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, Ndet,Ndet_max,Nstate
|
|
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
|
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
|
double precision, intent(out) :: i_H_psi_array(Nstate)
|
|
integer , intent(out) :: idx_repeat(0:Ndet)
|
|
|
|
integer :: i, ii,j
|
|
double precision :: phase
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: hij
|
|
integer :: idx(0:Ndet)
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (N_int == Nint)
|
|
ASSERT (Nstate > 0)
|
|
ASSERT (Ndet > 0)
|
|
ASSERT (Ndet_max >= Ndet)
|
|
i_H_psi_array = 0.d0
|
|
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
|
|
do ii=1,idx(0)
|
|
i = idx(ii)
|
|
!DIR$ FORCEINLINE
|
|
call i_H_j(keys(1,1,i),key,Nint,hij)
|
|
do j = 1, Nstate
|
|
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
|
|
subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! <key|H|psi> for the various Nstate
|
|
!
|
|
! 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, Ndet,Ndet_max,Nstate
|
|
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
|
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
|
double precision, intent(out) :: i_H_psi_array(Nstate)
|
|
integer , intent(out) :: idx_repeat(0:Ndet)
|
|
|
|
integer :: i, ii,j
|
|
double precision :: phase
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: hij
|
|
integer :: idx(0:Ndet)
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (N_int == Nint)
|
|
ASSERT (Nstate > 0)
|
|
ASSERT (Ndet > 0)
|
|
ASSERT (Ndet_max >= Ndet)
|
|
i_H_psi_array = 0.d0
|
|
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
|
|
print*,'--------'
|
|
do ii=1,idx(0)
|
|
print*,'--'
|
|
i = idx(ii)
|
|
!DIR$ FORCEINLINE
|
|
call i_H_j(keys(1,1,i),key,Nint,hij)
|
|
if (i==1)then
|
|
print*,'i==1 !!'
|
|
endif
|
|
print*,coef(i,1) * hij,coef(i,1),hij
|
|
do j = 1, Nstate
|
|
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
|
enddo
|
|
print*,i_H_psi_array(1)
|
|
enddo
|
|
print*,'------'
|
|
end
|
|
|
|
|
|
|
|
subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Applies get_excitation_degree to an array of determinants
|
|
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) :: degree(sze)
|
|
integer, intent(out) :: idx(0:sze)
|
|
|
|
integer :: i,l,d,m
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (sze > 0)
|
|
|
|
l=1
|
|
if (Nint==1) then
|
|
|
|
!DIR$ LOOP COUNT (1000)
|
|
do i=1,sze
|
|
d = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
|
popcnt(xor( key1(1,2,i), key2(1,2)))
|
|
if (d > 4) then
|
|
cycle
|
|
else
|
|
degree(l) = ishft(d,-1)
|
|
idx(l) = i
|
|
l = l+1
|
|
endif
|
|
enddo
|
|
|
|
else if (Nint==2) then
|
|
|
|
!DIR$ LOOP COUNT (1000)
|
|
do i=1,sze
|
|
d = 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)))
|
|
if (d > 4) then
|
|
cycle
|
|
else
|
|
degree(l) = ishft(d,-1)
|
|
idx(l) = i
|
|
l = l+1
|
|
endif
|
|
enddo
|
|
|
|
else if (Nint==3) then
|
|
|
|
!DIR$ LOOP COUNT (1000)
|
|
do i=1,sze
|
|
d = 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 (d > 4) then
|
|
cycle
|
|
else
|
|
degree(l) = ishft(d,-1)
|
|
idx(l) = i
|
|
l = l+1
|
|
endif
|
|
enddo
|
|
|
|
else
|
|
|
|
!DIR$ LOOP COUNT (1000)
|
|
do i=1,sze
|
|
d = 0
|
|
!DIR$ LOOP COUNT MIN(4)
|
|
do m=1,Nint
|
|
d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
|
|
+ popcnt(xor( key1(m,2,i), key2(m,2)))
|
|
enddo
|
|
if (d > 4) then
|
|
cycle
|
|
else
|
|
degree(l) = ishft(d,-1)
|
|
idx(l) = i
|
|
l = l+1
|
|
endif
|
|
enddo
|
|
|
|
endif
|
|
idx(0) = l-1
|
|
end
|
|
|
|
|
|
|
|
|
|
double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Computes <i|H|i> when i is at most a double excitation from
|
|
! a reference.
|
|
END_DOC
|
|
integer,intent(in) :: Nint
|
|
integer(bit_kind),intent(in) :: det_ref(Nint,2), det_pert(Nint,2)
|
|
double precision, intent(in) :: fock_diag_tmp(2,mo_tot_num+1)
|
|
|
|
integer :: degree
|
|
double precision :: phase, E0
|
|
integer :: exc(0:2,2,2)
|
|
integer :: h1, p1, h2, p2, s1, s2
|
|
|
|
call get_excitation_degree(det_ref,det_pert,degree,Nint)
|
|
E0 = fock_diag_tmp(1,mo_tot_num+1)
|
|
if (degree == 2) then
|
|
call get_double_excitation(det_ref,det_pert,exc,phase,Nint)
|
|
call decode_exc(exc,2,h1,p1,h2,p2,s1,s2)
|
|
|
|
if ( (s1 == 1).and.(s2 == 1) ) then ! alpha/alpha
|
|
diag_H_mat_elem_fock = E0 &
|
|
- fock_diag_tmp(1,h1) &
|
|
+ ( fock_diag_tmp(1,p1) - mo_bielec_integral_jj_anti(h1,p1) ) &
|
|
- ( fock_diag_tmp(1,h2) - mo_bielec_integral_jj_anti(h1,h2) &
|
|
+ mo_bielec_integral_jj_anti(p1,h2) ) &
|
|
+ ( fock_diag_tmp(1,p2) - mo_bielec_integral_jj_anti(h1,p2) &
|
|
+ mo_bielec_integral_jj_anti(p1,p2) - mo_bielec_integral_jj_anti(h2,p2) )
|
|
|
|
else if ( (s1 == 2).and.(s2 == 2) ) then ! beta/beta
|
|
diag_H_mat_elem_fock = E0 &
|
|
- fock_diag_tmp(2,h1) &
|
|
+ ( fock_diag_tmp(2,p1) - mo_bielec_integral_jj_anti(h1,p1) ) &
|
|
- ( fock_diag_tmp(2,h2) - mo_bielec_integral_jj_anti(h1,h2) &
|
|
+ mo_bielec_integral_jj_anti(p1,h2) ) &
|
|
+ ( fock_diag_tmp(2,p2) - mo_bielec_integral_jj_anti(h1,p2) &
|
|
+ mo_bielec_integral_jj_anti(p1,p2) - mo_bielec_integral_jj_anti(h2,p2) )
|
|
|
|
else ! alpha/beta
|
|
diag_H_mat_elem_fock = E0 &
|
|
- fock_diag_tmp(1,h1) &
|
|
+ ( fock_diag_tmp(1,p1) - mo_bielec_integral_jj_anti(h1,p1) ) &
|
|
- ( fock_diag_tmp(2,h2) - mo_bielec_integral_jj(h1,h2) &
|
|
+ mo_bielec_integral_jj(p1,h2) ) &
|
|
+ ( fock_diag_tmp(2,p2) - mo_bielec_integral_jj(h1,p2) &
|
|
+ mo_bielec_integral_jj(p1,p2) - mo_bielec_integral_jj_anti(h2,p2) )
|
|
|
|
endif
|
|
|
|
else if (degree == 1) then
|
|
call get_mono_excitation(det_ref,det_pert,exc,phase,Nint)
|
|
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
|
|
if (s1 == 1) then
|
|
diag_H_mat_elem_fock = E0 - fock_diag_tmp(1,h1) &
|
|
+ ( fock_diag_tmp(1,p1) - mo_bielec_integral_jj_anti(h1,p1) )
|
|
else
|
|
diag_H_mat_elem_fock = E0 - fock_diag_tmp(2,h1) &
|
|
+ ( fock_diag_tmp(2,p1) - mo_bielec_integral_jj_anti(h1,p1) )
|
|
endif
|
|
|
|
else if (degree == 0) then
|
|
diag_H_mat_elem_fock = E0
|
|
else
|
|
STOP 'Bug in diag_H_mat_elem_fock'
|
|
endif
|
|
end
|
|
|
|
double precision function diag_H_mat_elem(det_in,Nint)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Computes <i|H|i>
|
|
END_DOC
|
|
integer,intent(in) :: Nint
|
|
integer(bit_kind),intent(in) :: det_in(Nint,2)
|
|
|
|
integer(bit_kind) :: hole(Nint,2)
|
|
integer(bit_kind) :: particle(Nint,2)
|
|
integer :: i, nexc(2), ispin
|
|
integer :: occ_particle(Nint*bit_kind_size,2)
|
|
integer :: occ_hole(Nint*bit_kind_size,2)
|
|
integer(bit_kind) :: det_tmp(Nint,2)
|
|
integer :: na, nb
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
|
|
|
|
nexc(1) = 0
|
|
nexc(2) = 0
|
|
do i=1,Nint
|
|
hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1))
|
|
hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2))
|
|
particle(i,1) = iand(hole(i,1),det_in(i,1))
|
|
particle(i,2) = iand(hole(i,2),det_in(i,2))
|
|
hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
|
|
hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
|
|
nexc(1) = nexc(1) + popcnt(hole(i,1))
|
|
nexc(2) = nexc(2) + popcnt(hole(i,2))
|
|
enddo
|
|
|
|
diag_H_mat_elem = ref_bitmask_energy
|
|
if (nexc(1)+nexc(2) == 0) then
|
|
return
|
|
endif
|
|
|
|
!call debug_det(det_in,Nint)
|
|
integer :: tmp(2)
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
|
|
ASSERT (tmp(1) == nexc(1))
|
|
ASSERT (tmp(2) == nexc(2))
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
|
|
ASSERT (tmp(1) == nexc(1))
|
|
ASSERT (tmp(2) == nexc(2))
|
|
|
|
det_tmp = ref_bitmask
|
|
do ispin=1,2
|
|
na = elec_num_tab(ispin)
|
|
nb = elec_num_tab(iand(ispin,1)+1)
|
|
do i=1,nexc(ispin)
|
|
!DIR$ FORCEINLINE
|
|
call ac_operator( occ_particle(i,ispin), ispin, det_tmp, diag_H_mat_elem, Nint,na,nb)
|
|
!DIR$ FORCEINLINE
|
|
call a_operator ( occ_hole (i,ispin), ispin, det_tmp, diag_H_mat_elem, Nint,na,nb)
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Needed for diag_H_mat_elem
|
|
END_DOC
|
|
integer, intent(in) :: iorb, ispin, Nint
|
|
integer, intent(inout) :: na, nb
|
|
integer(bit_kind), intent(inout) :: key(Nint,2)
|
|
double precision, intent(inout) :: hjj
|
|
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: other_spin
|
|
integer :: k,l,i
|
|
integer :: tmp(2)
|
|
|
|
ASSERT (iorb > 0)
|
|
ASSERT (ispin > 0)
|
|
ASSERT (ispin < 3)
|
|
ASSERT (Nint > 0)
|
|
|
|
k = ishft(iorb-1,-bit_kind_shift)+1
|
|
ASSERT (k > 0)
|
|
l = iorb - ishft(k-1,bit_kind_shift)-1
|
|
key(k,ispin) = ibclr(key(k,ispin),l)
|
|
other_spin = iand(ispin,1)+1
|
|
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(key, occ, tmp, Nint)
|
|
na = na-1
|
|
|
|
hjj = hjj - mo_mono_elec_integral(iorb,iorb)
|
|
|
|
! Same spin
|
|
do i=1,na
|
|
hjj = hjj - mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
|
|
enddo
|
|
|
|
! Opposite spin
|
|
do i=1,nb
|
|
hjj = hjj - mo_bielec_integral_jj(occ(i,other_spin),iorb)
|
|
enddo
|
|
|
|
end
|
|
|
|
|
|
subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Needed for diag_H_mat_elem
|
|
END_DOC
|
|
integer, intent(in) :: iorb, ispin, Nint
|
|
integer, intent(inout) :: na, nb
|
|
integer(bit_kind), intent(inout) :: key(Nint,2)
|
|
double precision, intent(inout) :: hjj
|
|
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: other_spin
|
|
integer :: k,l,i
|
|
|
|
ASSERT (iorb > 0)
|
|
ASSERT (ispin > 0)
|
|
ASSERT (ispin < 3)
|
|
ASSERT (Nint > 0)
|
|
|
|
integer :: tmp(2)
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(key, occ, tmp, Nint)
|
|
ASSERT (tmp(1) == elec_alpha_num)
|
|
ASSERT (tmp(2) == elec_beta_num)
|
|
|
|
k = ishft(iorb-1,-bit_kind_shift)+1
|
|
ASSERT (k > 0)
|
|
l = iorb - ishft(k-1,bit_kind_shift)-1
|
|
key(k,ispin) = ibset(key(k,ispin),l)
|
|
other_spin = iand(ispin,1)+1
|
|
|
|
hjj = hjj + mo_mono_elec_integral(iorb,iorb)
|
|
|
|
! Same spin
|
|
do i=1,na
|
|
hjj = hjj + mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
|
|
enddo
|
|
|
|
! Opposite spin
|
|
do i=1,nb
|
|
hjj = hjj + mo_bielec_integral_jj(occ(i,other_spin),iorb)
|
|
enddo
|
|
na = na+1
|
|
end
|
|
|
|
subroutine get_occ_from_key(key,occ,Nint)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Returns a list of occupation numbers from a bitstring
|
|
END_DOC
|
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
|
integer , intent(in) :: Nint
|
|
integer , intent(out) :: occ(Nint*bit_kind_size,2)
|
|
integer :: tmp(2)
|
|
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(key, occ, tmp, Nint)
|
|
|
|
end
|
|
|
|
subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Computes v_0 = H|u_0>
|
|
!
|
|
! n : number of determinants
|
|
!
|
|
! H_jj : array of <j|H|j>
|
|
END_DOC
|
|
integer, intent(in) :: n,Nint
|
|
double precision, intent(out) :: v_0(n)
|
|
double precision, intent(in) :: u_0(n)
|
|
double precision, intent(in) :: H_jj(n)
|
|
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
|
integer, allocatable :: idx(:)
|
|
double precision :: hij
|
|
double precision, allocatable :: vt(:)
|
|
integer :: i,j,k,l, jj,ii
|
|
integer :: i0, j0
|
|
|
|
integer, allocatable :: shortcut(:), sort_idx(:)
|
|
integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
|
|
integer(bit_kind) :: sorted_i(Nint)
|
|
|
|
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi
|
|
double precision :: local_threshold
|
|
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (Nint == N_int)
|
|
ASSERT (n>0)
|
|
PROVIDE ref_bitmask_energy davidson_criterion
|
|
|
|
allocate (shortcut(0:n+1), sort_idx(n), sorted(Nint,n), version(Nint,n))
|
|
v_0 = 0.d0
|
|
|
|
call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,local_threshold,sorted_i)&
|
|
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,threshold_davidson,sorted,shortcut,sort_idx,version)
|
|
allocate(vt(n))
|
|
Vt = 0.d0
|
|
|
|
!$OMP DO SCHEDULE(dynamic)
|
|
do sh=1,shortcut(0)
|
|
do sh2=1,sh
|
|
exa = 0
|
|
do ni=1,Nint
|
|
exa = exa + popcnt(xor(version(ni,sh), version(ni,sh2)))
|
|
end do
|
|
if(exa > 2) then
|
|
cycle
|
|
end if
|
|
|
|
do i=shortcut(sh),shortcut(sh+1)-1
|
|
org_i = sort_idx(i)
|
|
local_threshold = threshold_davidson - dabs(u_0(org_i))
|
|
if(sh==sh2) then
|
|
endi = i-1
|
|
else
|
|
endi = shortcut(sh2+1)-1
|
|
end if
|
|
do ni=1,Nint
|
|
sorted_i(ni) = sorted(ni,i)
|
|
enddo
|
|
|
|
do j=shortcut(sh2),endi
|
|
org_j = sort_idx(j)
|
|
if ( dabs(u_0(org_j)) > local_threshold ) then
|
|
ext = exa
|
|
do ni=1,Nint
|
|
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j)))
|
|
end do
|
|
if(ext <= 4) then
|
|
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
|
vt (org_i) = vt (org_i) + hij*u_0(org_j)
|
|
vt (org_j) = vt (org_j) + hij*u_0(org_i)
|
|
endif
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP CRITICAL
|
|
do i=1,n
|
|
v_0(i) = v_0(i) + vt(i)
|
|
enddo
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(vt)
|
|
!$OMP END PARALLEL
|
|
|
|
call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,local_threshold)&
|
|
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,threshold_davidson,sorted,shortcut,sort_idx,version)
|
|
allocate(vt(n))
|
|
Vt = 0.d0
|
|
|
|
!$OMP DO SCHEDULE(dynamic)
|
|
do sh=1,shortcut(0)
|
|
do i=shortcut(sh),shortcut(sh+1)-1
|
|
org_i = sort_idx(i)
|
|
local_threshold = threshold_davidson - dabs(u_0(org_i))
|
|
do j=shortcut(sh),i-1
|
|
org_j = sort_idx(j)
|
|
if ( dabs(u_0(org_j)) > local_threshold ) then
|
|
ext = 0
|
|
do ni=1,Nint
|
|
ext = ext + popcnt(xor(sorted(ni,i), sorted(ni,j)))
|
|
end do
|
|
if(ext == 4) then
|
|
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
|
vt (org_i) = vt (org_i) + hij*u_0(org_j)
|
|
vt (org_j) = vt (org_j) + hij*u_0(org_i)
|
|
end if
|
|
end if
|
|
end do
|
|
end do
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP CRITICAL
|
|
do i=1,n
|
|
v_0(i) = v_0(i) + vt(i)
|
|
enddo
|
|
!$OMP END CRITICAL
|
|
deallocate(vt)
|
|
!$OMP END PARALLEL
|
|
|
|
do i=1,n
|
|
v_0(i) += H_jj(i) * u_0(i)
|
|
enddo
|
|
deallocate (shortcut, sort_idx, sorted, version)
|
|
end
|
|
|