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complex nos
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@ -248,11 +248,6 @@ BEGIN_PROVIDER [ double precision, one_e_spin_density_mo, (mo_num,mo_num) ]
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END_PROVIDER
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END_PROVIDER
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subroutine set_natural_mos
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subroutine set_natural_mos
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!todo: modify/implement for complex
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if (is_complex) then
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print*,irp_here,' not implemented for complex'
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stop -1
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endif
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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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! Set natural orbitals, obtained by diagonalization of the one-body density matrix
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! Set natural orbitals, obtained by diagonalization of the one-body density matrix
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@ -263,6 +258,20 @@ subroutine set_natural_mos
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label = "Natural"
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label = "Natural"
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integer :: i,j,iorb,jorb
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integer :: i,j,iorb,jorb
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if (is_complex) then
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do i = 1, n_virt_orb
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iorb = list_virt(i)
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do j = 1, n_core_inact_act_orb
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jorb = list_core_inact_act(j)
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if(cdabs(one_e_dm_mo_complex(iorb,jorb)).ne. 0.d0)then
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print*,'AHAHAH'
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print*,iorb,jorb,one_e_dm_mo_complex(iorb,jorb)
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stop
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endif
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enddo
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enddo
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call mo_as_svd_vectors_of_mo_matrix_eig_complex(one_e_dm_mo_complex,size(one_e_dm_mo_complex,1),mo_num,mo_num,mo_occ,label)
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else
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do i = 1, n_virt_orb
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do i = 1, n_virt_orb
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iorb = list_virt(i)
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iorb = list_virt(i)
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do j = 1, n_core_inact_act_orb
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do j = 1, n_core_inact_act_orb
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@ -275,15 +284,11 @@ subroutine set_natural_mos
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enddo
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enddo
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enddo
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enddo
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call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
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call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
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endif
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soft_touch mo_occ
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soft_touch mo_occ
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end
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end
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subroutine save_natural_mos
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subroutine save_natural_mos
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!todo: modify/implement for complex
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if (is_complex) then
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print*,irp_here,' not implemented for complex'
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stop -1
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endif
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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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! Save natural orbitals, obtained by diagonalization of the one-body density matrix in
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! Save natural orbitals, obtained by diagonalization of the one-body density matrix in
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