subroutine get_s2(key_i,key_j,phase,Nint) implicit none use bitmasks BEGIN_DOC ! Returns END_DOC integer, intent(in) :: Nint integer(bit_kind), intent(in) :: key_i(Nint,2) integer(bit_kind), intent(in) :: key_j(Nint,2) double precision, intent(out) :: phase integer :: exc(0:2,2,2) integer :: degree double precision :: phase_spsm integer :: nup, i phase = 0.d0 !$FORCEINLINE call get_excitation_degree(key_i,key_j,degree,Nint) select case (degree) case(2) call get_double_excitation(key_i,key_j,exc,phase_spsm,Nint) if (exc(0,1,1) == 1) then ! Mono alpha + mono-beta if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then phase = -phase_spsm endif endif case(0) nup = 0 do i=1,Nint nup += popcnt(iand(xor(key_i(i,1),key_i(i,2)),key_i(i,1))) enddo phase = dble(nup) end select end BEGIN_PROVIDER [ double precision, S_z ] &BEGIN_PROVIDER [ double precision, S_z2_Sz ] implicit none S_z = 0.5d0*dble(elec_alpha_num-elec_beta_num) S_z2_Sz = S_z*(S_z-1.d0) END_PROVIDER subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2) implicit none use bitmasks integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax) integer, intent(in) :: n,nmax double precision, intent(in) :: psi_coefs_tmp(nmax) double precision, intent(out) :: s2 integer :: i,j,l double precision :: s2_tmp s2 = S_z2_Sz !$OMP PARALLEL DO DEFAULT(NONE) & !$OMP PRIVATE(i,j,s2_tmp) SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int) & !$OMP REDUCTION(+:s2) SCHEDULE(dynamic) do i = 1, n call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int) ! print*,'s2_tmp = ',s2_tmp do j = 1, n call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int) if (s2_tmp == 0.d0) cycle s2 += psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp enddo enddo !$OMP END PARALLEL DO end