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added no_ov_natorb
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1
etc/openmp.rc
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1
etc/openmp.rc
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@ -0,0 +1 @@
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export OMP_NESTED=True
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@ -262,17 +262,48 @@ subroutine set_natural_mos
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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(one_e_dm_mo(iorb,jorb).ne. 0.d0)then
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print*,'AHAHAH'
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print*,iorb,jorb,one_e_dm_mo(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(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
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soft_touch mo_occ
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end
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subroutine set_natorb_no_ov_rot
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implicit none
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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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! in the |MO| basis
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END_DOC
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character*(64) :: label
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double precision, allocatable :: tmp(:,:)
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allocate(tmp(mo_num, mo_num))
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label = "Natural"
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tmp = one_e_dm_mo
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integer :: i,j,iorb,jorb
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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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tmp(iorb, jorb) = 0.d0
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tmp(jorb, iorb) = 0.d0
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enddo
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enddo
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call mo_as_svd_vectors_of_mo_matrix_eig(tmp,size(tmp,1),mo_num,mo_num,mo_occ,label)
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soft_touch mo_occ
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end
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subroutine save_natural_mos_no_ov_rot
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implicit none
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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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! the |MO| basis
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END_DOC
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call set_natorb_no_ov_rot
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call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
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call orthonormalize_mos
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call save_mos
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end
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subroutine save_natural_mos
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implicit none
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BEGIN_DOC
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25
src/tools/save_natorb_no_ov_rot.irp.f
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25
src/tools/save_natorb_no_ov_rot.irp.f
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@ -0,0 +1,25 @@
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program save_natorb
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implicit none
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BEGIN_DOC
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! Save natural |MOs| into the |EZFIO|.
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!
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! This program reads the wave function stored in the |EZFIO| directory,
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! extracts the corresponding natural orbitals and setd them as the new
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! |MOs|.
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!
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! If this is a multi-state calculation, the density matrix that produces
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! the natural orbitals is obtained from an average of the density
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! matrices of each state with the corresponding
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! :option:`determinants state_average_weight`
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END_DOC
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read_wf = .True.
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touch read_wf
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call save_natural_mos_no_ov_rot
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call save_ref_determinant
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call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('None')
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call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
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call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
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call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None')
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call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
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end
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