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few modif in tc-scf
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@ -386,7 +386,7 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
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thr_diag = 1d-06
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thr_diag = 1d-06
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thr_norm = 1d+10
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thr_norm = 1d+10
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call check_EIGVEC(n, n, A, WR, VL, VR, thr_diag, thr_norm, .false.)
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!call check_EIGVEC(n, n, A, WR, VL, VR, thr_diag, thr_norm, .false.)
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!
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!
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! -------------------------------------------------------------------------------------
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! -------------------------------------------------------------------------------------
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@ -479,15 +479,16 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
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return
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return
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! accu_nd is modified after adding the normalization
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! accu_nd is modified after adding the normalization
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!elseif( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv))/dble(n_real_eigv) .gt. thr_d) ) then
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elseif( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv))/dble(n_real_eigv) .gt. thr_d) ) then
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! print *, ' lapack vectors are not normalized but bi-orthogonalized'
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print *, ' lapack vectors are not normalized but bi-orthogonalized'
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! call check_biorthog_binormalize(n, n_real_eigv, leigvec, reigvec, thr_d, thr_nd, .true.)
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call check_biorthog_binormalize(n, n_real_eigv, leigvec, reigvec, thr_d, thr_nd, .true.)
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! call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, thr_diag, thr_norm, .true.)
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call check_biorthog(n, n_real_eigv, leigvec, reigvec, accu_d, accu_nd, S, thr_d, thr_nd, .true.)
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call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, thr_diag, thr_norm, .true.)
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! deallocate(S)
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deallocate(S)
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! return
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return
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else
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else
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@ -1865,10 +1865,11 @@ subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_
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, Vl, size(Vl, 1), Vr, size(Vr, 1) &
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, Vl, size(Vl, 1), Vr, size(Vr, 1) &
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, 0.d0, S, size(S, 1) )
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, 0.d0, S, size(S, 1) )
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print *, ' overlap matrix:'
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! print ca juste s'il y a besoin
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do i = 1, m
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!print *, ' overlap matrix:'
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write(*,'(1000(F16.10,X))') S(i,:)
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!do i = 1, m
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enddo
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! write(*,'(1000(F16.10,X))') S(i,:)
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!enddo
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accu_d = 0.d0
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accu_d = 0.d0
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accu_nd = 0.d0
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accu_nd = 0.d0
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@ -1888,7 +1889,7 @@ subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_
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print *, ' accu_nd = ', accu_nd
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print *, ' accu_nd = ', accu_nd
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print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
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print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
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else
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else
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print *, ' vectors are bi-orthogonaly'
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print *, ' vectors are bi-orthogonals'
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endif
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endif
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! ---
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! ---
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@ -1,38 +0,0 @@
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! ---
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BEGIN_PROVIDER [integer, nC_orb]
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&BEGIN_PROVIDER [integer, nO_orb]
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&BEGIN_PROVIDER [integer, nV_orb]
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&BEGIN_PROVIDER [integer, nR_orb]
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&BEGIN_PROVIDER [integer, nS_exc]
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BEGIN_DOC
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!
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! nC_orb = number of core orbitals
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! nO_orb = number of occupied orbitals
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! nV_orb = number of virtual orbitals
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! nR_orb = number of Rydberg orbitals
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! nS_exc = number of single excitation
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!
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END_DOC
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implicit none
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nC_orb = 0
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nO_orb = elec_beta_num - nC_orb
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nV_orb = mo_num - (nC_orb + nO_orb)
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nR_orb = 0
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nS_exc = (nO_orb-nC_orb) * (nV_orb-nR_orb)
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print *, ' nC_orb = ', nC_orb
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print *, ' nO_orb = ', nO_orb
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print *, ' nV_orb = ', nV_orb
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print *, ' nR_orb = ', nR_orb
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print *, ' nS_exc = ', nS_exc
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END_PROVIDER
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! ---
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