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drt

Contents

  1. drt
    1. General keywords
      1. Title
      2. Spin
      3. Electron
      4. nactel
      5. inactive
      6. active
      7. reference
      8. symmetry
      9. CIall
    2. Expert keywords
      1. Print
  2. Depend Files
  3. Examples
  4. Insert latex

Module drt is used to generate distinct row tabular (DRT) in MRCI calculation based on graphic unitary group approach (GUGA).

General keywords

Title

The lines following this keyword are treated as title lines, until an- other keyword is encountered.

Spin

The spin degeneracy number, i.e. 2S+1.

Electron

The number of electrons to be correlated in the CI calculation.

nactel

The number of electrons in active orbitals in the reference configu- rations. The value is read from the line following the keyword, in free format. Note that this number includes only the of electrons in active orbitals. An alternative input specification is ELECTRONS. Default: 0.

inactive

The number of inactive orbitals, i.e. orbitals that have occupation numbers of 2 in all reference configurations. Specified for each of the symmetries. The values are read from the line following the keyword, in free format.

active

The number of active orbitals, i.e. orbitals that have varying occu- pation numbers in the reference configurations. Specified for each of the symmetries. The values are read from the line following the keyword, in free format. At least one of the Inactive or Active keywords must be present for a meaningful calculation. If one of them is left out, the default is 0 in all symmetries

reference

Specify selected reference configurations. The additional input that is required usually spans more than one line. The first line after the keyword contains the number of reference configurations, and the total number of active orbitals, and these two numbers are read by free format. Thereafter the input has one line per reference con- figuration, specifying the occupation number for each of the active orbitals, read by 80I1 format. Note that Reference and CIall are mutually exclusive.

symmetry

Specify the selected symmetry type (the irrep) of the wave function as a number between 1 and 8 . Default is 1, which always denote the totally symmetric irrep.

CIall

Use a Full CI within the subspace of the active orbitals as reference configurations. The symmetry of the wavefunction must be specified. The value is read from the line following the keyword, in free format. Note that CIall and Reference are mutually exclusive. One of these two alternatives must be chosen for a meaningful calculation.

Expert keywords

Print

Printlevel of the program. Default printlevel (0) produces very little output. Printlevel 5 gives some information that may be of interest. The value is read from the line following the keyword, in free format.

Depend Files

Filename

Description

Format

Examples

Insert latex

You can insert latex formula as

\begin{equation} \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i) \end{equation}

You can also insert a latex formular inline