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https://github.com/LCPQ/quantum_package
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S2
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@ -581,7 +581,7 @@ END_PROVIDER
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double precision, allocatable :: mrcc(:)
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double precision :: E_CI_before!, relative_error
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double precision, save :: target_error = 0d0
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double precision, save :: target_error = 1d-4
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allocate(mrcc(N_states))
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@ -177,7 +177,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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usf = 0d0
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num = 0d0
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print *, "TARGET ERROR :", relative_error
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delta = 0d0
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delta_s2 = 0d0
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allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
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@ -310,7 +309,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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end if
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end do
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if(cur_cp == 0) then
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print *, "no checkpoint reached so far..."
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cycle pullLoop
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end if
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!!!!!!!!!!!!
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@ -337,7 +335,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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print '(I5,F15.7,E12.4,F10.2)', cur_cp, E(mrcc_stoch_istate)+E0+avg, eqt, time-timeInit
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end if
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if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
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if (((dabs(eqt)/(E(mrcc_stoch_istate)+E0+avg) < relative_error) .and. cps_N(cur_cp) >= 10) .or. total_computed == N_det_generators) then
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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call sleep(1)
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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@ -254,9 +254,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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dressing_column_h, size(dressing_column_h,1), s_tmp, size(s_tmp,1), &
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1.d0, W(1,shift+1), size(W,1))
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! call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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! dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), &
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! 1.d0, S(1,shift+1), size(S,1))
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call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), &
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1.d0, S(1,shift+1), size(S,1))
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call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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@ -267,13 +267,13 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
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1.d0, W(1,shift+1), size(W,1))
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! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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! dressing_column_s, size(dressing_column_s,1), &
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! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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!
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! call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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! psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
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! 1.d0, S(1,shift+1), size(S,1))
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call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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dressing_column_s, size(dressing_column_s,1), &
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U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
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1.d0, S(1,shift+1), size(S,1))
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endif
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