:orphan: .. index:: *MULPOP .. _*MULPOP: ======== \*MULPOP ======== Mulliken population analysis is performed in AO basis. The analysis is based on the concept of *labels*. Each basis function is labeled by its functional type and center (and boson irrep when in SO basis, the default). The labels are given in the output. A set of primitive labels may be collected to group labels as specified by the user. .. index:: .VECPOP .. _MULPOP_.VECPOP: .VECPOP ------- For each fermion irrep, give an :ref:`orbital_strings` of orbitals to analyze. *Default:* Analyze the occupied electronic solutions. .. index:: .NETPOP .. _MULPOP_.NETPOP: .NETPOP ------- Give Mulliken net/overlap populations in addition to gross populations. .. index:: .LABEL .. _MULPOP_.LABEL: .LABEL ------ Use pre-defined labels for use in Mulliken population analysis. The following defintions are recognized by DIRAC: :: .LABEL ATOM Provide labels for individual atoms. This is useful for getting Mulliken charges. :: .LABEL SHELL Provide labels for individual orbital types. .. index:: .LABDEF .. _MULPOP_.LABDEF: .LABDEF ------- Define labels for use in Mulliken population analysis. Give first the number of labels to define, then the label name (12 characters) and :ref:`orbital_strings` for each fermion irrep. *Example:* :: .LABDEF 4 (total number of lines to follow) Re s 1 Re p 2..4 Re d 5..10 Re f 11..20 ... 21..35 *Pitfall:* If you decide to redefine labels for the population analysis you have to reassign **all** of them, otherwise Dirac is unable to continue. The list of functions with the initial label definitions (*default: SO-labels*) can be drawn from the DIRAC output starting at the section : :: GETLAB: SO-labels Large components: 35 1 L Ag AR s 2 L Ag AR dxx 3 L Ag AR dyy 4 L Ag AR dzz etc. .. index:: .AOLAB .. _MULPOP_.AOLAB: .AOLAB ------ Base definition of labels on AO basis. *Default:* Base definition of labels on SO basis. .. index:: .INDSML .. _MULPOP_.INDSML: .INDSML ------- Use individual small component labels. *Default:* Gather all small component functions belonging to a given center and irrep, irrespective of function type. .. index:: .PRINT .. _MULPOP_.PRINT: .PRINT ------ Print level. *Default:* :: .PRINT 0