402 lines
11 KiB
Fortran
402 lines
11 KiB
Fortran
double precision function diag_S_mat_elem(key_i,Nint)
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implicit none
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use bitmasks
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include 'utils/constants.include.F'
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integer :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2)
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BEGIN_DOC
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! Returns <i|S^2|i>
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END_DOC
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integer :: nup, ntot, i
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integer(bit_kind) :: xorvec(N_int_max), upvec(N_int_max)
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do i=1,Nint
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xorvec(i) = xor(key_i(i,1),key_i(i,2))
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enddo
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do i=1,Nint
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upvec(i) = iand(xorvec(i),key_i(i,1))
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enddo
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! nup is number of alpha unpaired
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! ntot is total number of unpaired
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nup = 0
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ntot = 0
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do i=1,Nint
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if (xorvec(i) /= 0_bit_kind) then
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ntot += popcnt(xorvec(i))
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if (upvec(i) /= 0_bit_kind) then
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nup += popcnt(upvec(i))
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endif
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endif
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enddo
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double precision :: sz
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sz = nup - 0.5d0*ntot
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!<S^2> = <S+ S-> + Sz(Sz-1)
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diag_S_mat_elem = nup + sz*(sz-1)
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end
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subroutine get_s2(key_i,key_j,Nint,s2)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Returns $\langle S^2 \rangle - S_z^2 S_z$
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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)
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integer(bit_kind), intent(in) :: key_j(Nint,2)
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double precision, intent(out) :: s2
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: phase_spsm
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integer :: nup, i
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s2 = 0.d0
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!$FORCEINLINE
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call get_excitation_degree(key_i,key_j,degree,Nint)
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select case (degree)
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case(2)
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call get_double_excitation(key_j,key_i,exc,phase_spsm,Nint)
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if (exc(0,1,1) == 1) then ! Mono alpha + mono-beta
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if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
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s2 = -phase_spsm
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endif
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endif
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case(0)
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double precision, external :: diag_S_mat_elem
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!DIR$ FORCEINLINE
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s2 = diag_S_mat_elem(key_i,Nint)
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end select
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end
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BEGIN_PROVIDER [ double precision, S_z ]
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&BEGIN_PROVIDER [ double precision, S_z2_Sz ]
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implicit none
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BEGIN_DOC
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! z component of the Spin
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END_DOC
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S_z = 0.5d0*dble(elec_alpha_num-elec_beta_num)
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S_z2_Sz = S_z*(S_z-1.d0)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, expected_s2]
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implicit none
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BEGIN_DOC
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! Expected value of |S^2| : S*(S+1)
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END_DOC
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logical :: has_expected_s2
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call ezfio_has_determinants_expected_s2(has_expected_s2)
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if (has_expected_s2) then
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call ezfio_get_determinants_expected_s2(expected_s2)
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else
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double precision :: S
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S = (elec_alpha_num-elec_beta_num)*0.5d0
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expected_s2 = S * (S+1.d0)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
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&BEGIN_PROVIDER [ double precision, s_values, (N_states) ]
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implicit none
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BEGIN_DOC
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! array of the averaged values of the S^2 operator on the various states
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END_DOC
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integer :: i
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call u_0_S2_u_0(s2_values,psi_coef,n_det,psi_det,N_int,N_states,psi_det_size)
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do i = 1, N_states
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s_values(i) = 0.5d0 *(-1.d0 + dsqrt(1.d0 + 4 * s2_values(i)))
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enddo
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END_PROVIDER
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subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
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!
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! n : number of determinants
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!
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END_DOC
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integer, intent(in) :: n,Nint, N_st, sze_8
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double precision, intent(out) :: e_0(N_st)
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double precision, intent(in) :: u_0(sze_8,N_st)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision, allocatable :: v_0(:,:)
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double precision :: u_dot_u,u_dot_v
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integer :: i,j
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allocate (v_0(sze_8,N_st))
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call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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do i=1,N_st
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
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enddo
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end
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subroutine S2_u_0(v_0,u_0,n,keys_tmp,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes v_0 = S^2|u_0>
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!
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! n : number of determinants
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!
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END_DOC
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integer, intent(in) :: n,Nint
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double precision, intent(out) :: v_0(n)
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double precision, intent(in) :: u_0(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,1,n)
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end
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subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes v_0 = S^2|u_0>
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!
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! n : number of determinants
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!
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END_DOC
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integer, intent(in) :: N_st,n,Nint, sze_8
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double precision, intent(out) :: v_0(sze_8,N_st)
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double precision, intent(in) :: u_0(sze_8,N_st)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: s2_tmp
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double precision, allocatable :: vt(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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integer, allocatable :: shortcut(:,:), sort_idx(:,:)
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integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
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integer(bit_kind) :: sorted_i(Nint)
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (n>0)
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PROVIDE ref_bitmask_energy
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allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
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v_0 = 0.d0
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call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,s2_tmp,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8)
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allocate(vt(sze_8,N_st))
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vt = 0.d0
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do sh=1,shortcut(0,1)
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!$OMP DO SCHEDULE(static,1)
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do sh2=sh,shortcut(0,1)
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exa = 0
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do ni=1,Nint
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exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
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end do
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if(exa > 2) then
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cycle
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end if
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do i=shortcut(sh,1),shortcut(sh+1,1)-1
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org_i = sort_idx(i,1)
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if(sh==sh2) then
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endi = i-1
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else
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endi = shortcut(sh2+1,1)-1
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end if
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do ni=1,Nint
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sorted_i(ni) = sorted(ni,i,1)
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enddo
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do j=shortcut(sh2,1),endi
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org_j = sort_idx(j,1)
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ext = exa
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do ni=1,Nint
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ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
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end do
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if(ext <= 4) then
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call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
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do istate=1,N_st
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vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
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vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
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enddo
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endif
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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enddo
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do sh=1,shortcut(0,2)
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!$OMP DO
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),i-1
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org_j = sort_idx(j,2)
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ext = 0
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do ni=1,Nint
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ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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end do
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if(ext == 4) then
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call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
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do istate=1,N_st
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vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
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vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
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enddo
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end if
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end do
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end do
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!$OMP END DO NOWAIT
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enddo
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!$OMP BARRIER
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do istate=1,N_st
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do i=n,1,-1
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!$OMP ATOMIC
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v_0(i,istate) = v_0(i,istate) + vt(i,istate)
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enddo
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enddo
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deallocate(vt)
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!$OMP END PARALLEL
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do i=1,n
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call get_s2(keys_tmp(1,1,i),keys_tmp(1,1,i),Nint,s2_tmp)
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do istate=1,N_st
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v_0(i,istate) += s2_tmp * u_0(i,istate)
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enddo
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enddo
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deallocate (shortcut, sort_idx, sorted, version)
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end
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subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates)
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implicit none
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use bitmasks
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integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates
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integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys)
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double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates)
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double precision, intent(out) :: s2(nstates,nstates)
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double precision :: s2_tmp,accu
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integer :: i,j,l,jj,ll,kk
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integer, allocatable :: idx(:)
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BEGIN_DOC
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! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
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! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
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END_DOC
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s2 = 0.d0
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do ll = 1, nstates
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do jj = 1, nstates
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accu = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE (i,j,kk,idx,s2_tmp) &
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!$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)&
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!$OMP REDUCTION(+:accu)
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allocate(idx(0:n))
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!$OMP DO SCHEDULE(guided)
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do i = n,1,-1 ! Better OMP scheduling
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call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),N_int,s2_tmp)
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accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj)
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call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
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do kk=1,idx(0)
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j = idx(kk)
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call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),N_int,s2_tmp)
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accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll)
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enddo
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enddo
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!$OMP END DO
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deallocate(idx)
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!$OMP END PARALLEL
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s2(ll,jj) += accu
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enddo
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enddo
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do i = 1, nstates
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do j =i+1,nstates
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accu = 0.5d0 * (s2(i,j) + s2(j,i))
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s2(i,j) = accu
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s2(j,i) = accu
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enddo
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enddo
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end
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subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_S2_psi_array)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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double precision, intent(in) :: coef(Ndet_max,Nstate)
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double precision, intent(out) :: i_S2_psi_array(Nstate)
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integer :: i, ii,j, i_in_key, i_in_coef
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double precision :: phase
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integer :: exc(0:2,2,2)
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double precision :: s2ij
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integer :: idx(0:Ndet)
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BEGIN_DOC
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! Computes $\langle i|S^2|\Psi \rangle = \sum_J c_J \langle i|S^2|J \rangle$.
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!
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! Uses filter_connected_i_H_psi0 to get all the $|J\rangle$ to which $|i\rangle$
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! is connected. The $|J\rangle$ are searched in short pre-computed lists.
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END_DOC
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ASSERT (Nint > 0)
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ASSERT (N_int == Nint)
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ASSERT (Nstate > 0)
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ASSERT (Ndet > 0)
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ASSERT (Ndet_max >= Ndet)
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i_S2_psi_array = 0.d0
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call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
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if (Nstate == 1) then
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do ii=1,idx(0)
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i_in_key = idx(ii)
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i_in_coef = idx_key(idx(ii))
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!DIR$ FORCEINLINE
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call get_s2(keys(1,1,i_in_key),key,Nint,s2ij)
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! TODO : Cache misses
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i_S2_psi_array(1) = i_S2_psi_array(1) + coef(i_in_coef,1)*s2ij
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enddo
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else
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do ii=1,idx(0)
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i_in_key = idx(ii)
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i_in_coef = idx_key(idx(ii))
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!DIR$ FORCEINLINE
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call get_s2(keys(1,1,i_in_key),key,Nint,s2ij)
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do j = 1, Nstate
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i_S2_psi_array(j) = i_S2_psi_array(j) + coef(i_in_coef,j)*s2ij
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enddo
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enddo
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endif
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end
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