subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8) use bitmasks implicit none BEGIN_DOC ! Computes e_0 = / ! ! n : number of determinants ! END_DOC integer, intent(in) :: n,Nint, N_st, sze_8 double precision, intent(out) :: e_0(N_st) double precision, intent(in) :: u_0(sze_8,N_st) integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) double precision, allocatable :: H_jj(:), v_0(:,:) double precision :: u_dot_u,u_dot_v,diag_H_mat_elem integer :: i,j allocate (H_jj(n), v_0(sze_8,N_st)) do i = 1, n H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint) enddo call H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) do i=1,N_st e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n) enddo end subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) use bitmasks implicit none BEGIN_DOC ! Computes v_0 = H|u_0> ! ! n : number of determinants ! ! H_jj : array of END_DOC integer, intent(in) :: N_st,n,Nint, sze_8 double precision, intent(out) :: v_0(sze_8,N_st) double precision, intent(in) :: u_0(sze_8,N_st) double precision, intent(in) :: H_jj(n) integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) 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, istate ASSERT (Nint > 0) ASSERT (Nint == N_int) ASSERT (n>0) PROVIDE ref_bitmask_energy allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2)) v_0 = 0.d0 call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint) call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), 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,sorted_i,istate)& !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8) allocate(vt(sze_8,N_st)) Vt = 0.d0 !$OMP DO SCHEDULE(dynamic) do sh=1,shortcut(0,1) do sh2=sh,shortcut(0,1) exa = 0 do ni=1,Nint exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1))) end do if(exa > 2) then cycle end if do i=shortcut(sh,1),shortcut(sh+1,1)-1 org_i = sort_idx(i,1) if(sh==sh2) then endi = i-1 else endi = shortcut(sh2+1,1)-1 end if do ni=1,Nint sorted_i(ni) = sorted(ni,i,1) enddo do j=shortcut(sh2,1),endi org_j = sort_idx(j,1) ext = exa do ni=1,Nint ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1))) end do if(ext <= 4) then call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij) do istate=1,N_st vt (org_i,istate) = vt (org_i,istate) + hij*u_0(org_j,istate) vt (org_j,istate) = vt (org_j,istate) + hij*u_0(org_i,istate) enddo endif enddo enddo enddo enddo !$OMP END DO NOWAIT !$OMP DO SCHEDULE(dynamic) do sh=1,shortcut(0,2) do i=shortcut(sh,2),shortcut(sh+1,2)-1 org_i = sort_idx(i,2) do j=shortcut(sh,2),i-1 org_j = sort_idx(j,2) ext = 0 do ni=1,Nint ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2))) end do if(ext == 4) then call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij) do istate=1,N_st vt (org_i,istate) = vt (org_i,istate) + hij*u_0(org_j,istate) vt (org_j,istate) = vt (org_j,istate) + hij*u_0(org_i,istate) enddo end if end do end do enddo !$OMP END DO NOWAIT !$OMP CRITICAL do istate=1,N_st do i=n,1,-1 v_0(i,istate) = v_0(i,istate) + vt(i,istate) enddo enddo !$OMP END CRITICAL deallocate(vt) !$OMP END PARALLEL do istate=1,N_st do i=1,n v_0(i,istate) += H_jj(i) * u_0(i,istate) enddo enddo deallocate (shortcut, sort_idx, sorted, version) end BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ] implicit none BEGIN_DOC ! Energy of the current wave function END_DOC call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size) END_PROVIDER