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