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https://github.com/LCPQ/quantum_package
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Guess based on the overlap matrix of AOs to remove linear dependencies
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14
src/MOGuess/guess_overlap.irp.f
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14
src/MOGuess/guess_overlap.irp.f
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program guess_mimi
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BEGIN_DOC
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! Produce `H_core` MO orbital
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END_DOC
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implicit none
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character*(64) :: label
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mo_coef = ao_ortho_lowdin_coef
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TOUCH mo_coef
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label = "Guess"
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call mo_as_eigvectors_of_mo_matrix(-ao_overlap, &
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size(ao_overlap,1), &
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size(ao_overlap,2),label)
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call save_mos
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end
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10
src/MOGuess/truncate_mos.irp.f
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src/MOGuess/truncate_mos.irp.f
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program prog_truncate_mo
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BEGIN_DOC
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! Truncate MO set
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END_DOC
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implicit none
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integer :: n
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write(*,*) 'Number of MOs to keep'
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read (*,*) n
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call save_mos_truncated(n)
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end
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@ -21,6 +21,29 @@ subroutine save_mos
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end
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end
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subroutine save_mos_truncated(n)
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implicit none
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double precision, allocatable :: buffer(:,:)
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integer :: i,j,n
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call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
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call ezfio_set_mo_basis_mo_tot_num(n)
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call ezfio_set_mo_basis_mo_label(mo_label)
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call ezfio_set_mo_basis_ao_md5(ao_md5)
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allocate ( buffer(ao_num,n) )
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buffer = 0.d0
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do j = 1, n
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do i = 1, ao_num
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buffer(i,j) = mo_coef(i,j)
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enddo
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enddo
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call ezfio_set_mo_basis_mo_coef(buffer)
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call ezfio_set_mo_basis_mo_occ(mo_occ)
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deallocate (buffer)
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end
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subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
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subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
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implicit none
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implicit none
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integer,intent(in) :: n,m
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integer,intent(in) :: n,m
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