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save tc coef
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@ -298,6 +298,26 @@ end
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print*,' <S2> = ', s2_eigvec_tc_bi_orth(i)
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enddo
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double precision, allocatable :: buffer(:,:)
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allocate(buffer(N_det,N_states))
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do k = 1, N_states
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do i = 1, N_det
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psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)
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buffer(i,k) = leigvec_tc_bi_orth(i,k)
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enddo
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enddo
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TOUCH psi_l_coef_bi_ortho
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call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer)
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do k = 1, N_states
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do i = 1, N_det
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psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k)
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buffer(i,k) = reigvec_tc_bi_orth(i,k)
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enddo
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enddo
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TOUCH psi_r_coef_bi_ortho
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call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
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deallocate(buffer)
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END_PROVIDER
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@ -17,7 +17,8 @@ program rotate_tcscf_orbitals
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bi_ortho = .True.
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touch bi_ortho
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call maximize_overlap()
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call minimize_tc_orb_angles()
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!call maximize_overlap()
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end
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