diff --git a/src/davidson/davidson_parallel.irp.f b/src/davidson/davidson_parallel.irp.f index e898585f..583eb937 100644 --- a/src/davidson/davidson_parallel.irp.f +++ b/src/davidson/davidson_parallel.irp.f @@ -916,7 +916,7 @@ end subroutine subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze) - !todo: implement for complex + !todo: maybe make separate zmq_put_psi_complex? print*,irp_here,' not implemented for complex' stop -1 use omp_lib @@ -1019,7 +1019,6 @@ subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze) integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag integer, external :: zmq_put_cdmatrix - !todo: size/2 for complex? if (size(u_t) < 8388608) then ni = size(u_t) nj = 1 diff --git a/src/davidson/u0_h_u0.irp.f b/src/davidson/u0_h_u0.irp.f index 1f95b72b..383e70ea 100644 --- a/src/davidson/u0_h_u0.irp.f +++ b/src/davidson/u0_h_u0.irp.f @@ -719,9 +719,7 @@ END_TEMPLATE !==============================================================================! subroutine u_0_H_u_0_complex(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze) - !todo: implement for complex - print*,irp_here,' not implemented for complex' - stop -1 + !todo: check normalization for complex use bitmasks implicit none BEGIN_DOC @@ -788,9 +786,6 @@ end subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze) - !todo: implement for complex - print*,irp_here,' not implemented for complex' - stop -1 use bitmasks implicit none BEGIN_DOC @@ -812,7 +807,6 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze) enddo v_t = (0.d0,0.d0) s_t = (0.d0,0.d0) - !todo: just transpose, no conjg? call cdtranspose( & u_0, & size(u_0, 1), & @@ -823,7 +817,6 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze) call h_s2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,1,N_det,0,1) deallocate(u_t) - !todo: just transpose, no conjg? call cdtranspose( & v_t, & size(v_t, 1), & @@ -846,9 +839,6 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze) end subroutine h_s2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - !todo: implement for complex - print*,irp_here,' not implemented for complex' - stop -1 use bitmasks implicit none BEGIN_DOC @@ -880,9 +870,6 @@ end BEGIN_TEMPLATE subroutine H_S2_u_0_nstates_openmp_work_complex_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - !todo: implement for complex - print*,irp_here,' not implemented for complex' - stop -1 use bitmasks implicit none BEGIN_DOC @@ -1128,7 +1115,7 @@ compute_singles=.True. tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) !todo: check arg order conjg/noconjg call i_h_j_double_alpha_beta_complex(tmp_det,tmp_det2,$N_int,hij) - call get_s2_complex(tmp_det,tmp_det2,$N_int,sij) + call get_s2(tmp_det,tmp_det2,$N_int,sij) !DIR$ LOOP COUNT AVG(4) do l=1,N_st !todo: check arg order conjg/noconjg