grid-1d

Specify the 1D uniform grid.

  • Input block
  • Extended variant

    grid-1d:
    input-units: [string]
    output-units: [string]
    number-of-points: [integer]
    x-axis: [block]

  • Default
  • grid-1d:
      input-units      : Bohr
      output-units     : Angstrom
      number-of-points : not defined!
      x-axis           : not defined!
      
    

  • Example
  • grid-1d:
        input-units      : Bohr
        number-of-points : 100
        x-axis:
          atom: 8
          atom: 9
    

    grid-1d:
        input-units      : Bohr
        output-units     : Bohr
        number-of-points : 200
        x-axis:
          point: 0.0e0 0.0e0 0.0e0
          point: 0.0e0 0.0e0 2.0e0
          
    


grid-2d

Specify the 2D uniform grid.

  • Input block
  • Extended variant

    grid-2d:
    input-units: [string]
    output-units: [string]
    frame-buffer: [real]
    number-of-points: [formatted-string]
    x-axis: [block]
    plane-triangle: [block]
    in-plane: [string]
    in-plane: [block]
    plain-format: [block]

  • Default
  • grid-2d:
      input-units     : Bohr
      output-units    : Angstrom
      frame-buffer    : 4.0e0
      number-of-points: not defined!
      x-axis          : not defined!
      plane-triangle  : not defined!
      in-plane        : not defined!
      plain-format    : not defined!
      
    

  • Example
  • grid-2d:
        input-units      : Bohr
        number-of-points : 100x100
        frame-buffer     : 2.0e0
        in-plane         : all-atoms
        plane-triangle:
          atom:  10
          atom:  11
          point: 0.0e0 0.0e0 0.0e0
        x-axis:
          atom: 8
          atom: 9
    

    grid-2d:
        input-units      : Bohr
        number-of-points : 100x100
        frame-buffer     : 2.0e0
        in-plane:
          point: 0.0e0 0.0e0 0.0e0
          atom:  1
          atom:  8
          atom:  5
        plane-triangle:
          atom:  10
          atom:  11
          atom:  1
        x-axis:
          point: 0.0e0 0.0e0 0.0e0
          point: 0.0e0 0.0e0 2.0e0
    

    grid-2d:
        input-units      : Angstrom
        number-of-points : 50x100
        plain-format:
          origin: 0.0d0  0.0d0 -3.0d0
          x-edge: 3.0d0  0.0d0  0.0d0
          y-edge: 0.0d0  0.0d0  6.0d0
          
    


grid-3d

Specify the 3D uniform grid.

  • Input block
  • Extended variant

    grid-3d:
    input-units: [string]
    output-units: [string]
    output-format: [string]
    frame-buffer: [real]
    number-of-points: [formatted-string]
    in-cube: [string]
    in-cube: [block]
    plain-format: [block]

  • Default
  • grid-3d:
      input-units     : Bohr
      output-units    : Angstrom
      output-format   : raw
      frame-buffer    : 4.0e0
      number-of-points: not defined!
      in-cube         : not defined!
      plain-format    : not defined!
      
    

  • Example
  • grid-3d:
        input-units      : Bohr
        output-units     : Angstrom
        number-of-points : 70x70x70
        in-cube          : all-atoms
        output-format    : cube
        frame-buffer     : 2.0e0
    

    grid-3d:
        input-units:      Bohr
        frame-buffer:     3.0e0
        number-of-points: 100 x 100 x 60
        in-cube:
          atom: 3
          atom: 5
          point: 0.0e0  0.1e0  -3.0e0
    

    grid-3d:
        input-units      : Angstrom
        number-of-points : 40x40x40
        plain-format:
          origin: -6.0e0  -6.0e0  -2.0e0
          x-edge: 12.0e0   0.0e0   0.0e0
          y-edge:  0.0e0  12.0e0   0.0e0
          z-edge:  4.0e0
          
    


visualize

Define the quantity to visualize.

  • Input line
  • visualize: [string]
  • Default
  • visualize: not defined!

  • Example
  • visualize: spin-density


perturbation

Define type of the perturbation.

  • Input line
  • perturbation: [string]
  • Default
  • perturbation: 0

  • Example
  • perturbation: Bx


motype

Define the type of the input molecular orbitals.

  • Input line
  • motype: [string]
  • Default
  • motype: scf

  • Example
  • motype: lmo


select-mo

Select specific molecular orbital(s) to visualize.

  • Input line
  • select-mo: [formatted-string]
  • Default
  • select-mo: 1-N^occ    # all occupied MOs

  • Example
  • select-mo: 10

    select-mo: 5-14


print-level

Set the amount of information printed in the output file.


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Our Contacts

Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu