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https://github.com/QuantumPackage/qp2.git
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@ -481,7 +481,7 @@ BEGIN_PROVIDER [ complex*16, S_half_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num
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allocate(U(ao_num_per_kpt,ao_num_per_kpt),Vt(ao_num_per_kpt,ao_num_per_kpt),D(ao_num_per_kpt))
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do kk=1,kpt_num
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call svd_complex(ao_overlap_kpts(1,1,k),size(ao_overlap_kpts,1),U,size(U,1),D,Vt,size(Vt,1),ao_num_per_kpt,ao_num_per_kpt)
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call svd_complex(ao_overlap_kpts(1,1,kk),size(ao_overlap_kpts,1),U,size(U,1),D,Vt,size(Vt,1),ao_num_per_kpt,ao_num_per_kpt)
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do i=1,ao_num_per_kpt
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D(i) = dsqrt(D(i))
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@ -1040,6 +1040,15 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
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y = (0.d0,0.d0)
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s_ = (0.d0,0.d0)
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s_tmp = (0.d0,0.d0)
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W = (0.d0,0.d0)
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S = (0.e0,0.e0)
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S_d = (0.d0,0.d0)
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h_p = (0.d0,0.d0)
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residual_norm = 0.d0
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s2 = 0.d0
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y_s = (0.e0,0.e0)
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lambda = 0.d0
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ASSERT (N_st > 0)
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@ -797,9 +797,9 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze)
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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integer, intent(in) :: N_st,sze
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complex*16, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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complex*16, intent(inout) :: u_0(sze,N_st)
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!complex*16, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st), u_0(sze,N_st)
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!complex*16, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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!complex*16, intent(inout) :: u_0(sze,N_st)
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complex*16, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st), u_0(sze,N_st)
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integer :: k
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complex*16, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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@ -884,7 +884,8 @@ subroutine H_S2_u_0_nstates_openmp_work_complex_$N_int(v_t,s_t,u_t,N_st,sze,ista
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complex*16, intent(in) :: u_t(N_st,N_det)
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complex*16, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
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complex*16 :: hij, sij
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complex*16 :: hij
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double precision :: sij
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integer :: i,j,k,l,kk
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integer :: k_a, k_b, l_a, l_b, m_a, m_b
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integer :: istate
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@ -1389,7 +1390,7 @@ compute_singles=.True.
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double precision, external :: diag_H_mat_elem, diag_S_mat_elem
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hij = dcmplx(diag_H_mat_elem(tmp_det,$N_int),0.d0)
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sij = dcmplx(diag_S_mat_elem(tmp_det,$N_int),0.d0)
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sij = diag_s_mat_elem(tmp_det,$N_int)
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!DIR$ LOOP COUNT AVG(4)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
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