orbital values on dft grid

Peter Knowles P.J.Knowles at bham.ac.uk
Wed May 8 06:01:17 BST 2002

Here are some hints:
mxva is level 2 BLAS: matrix times vector
grid_orbital_values calculates values of the basis functions
(symmetry-adapted AOs) on the grid, and what you are seeing is the
transformation of that data through either the MO coefficients or the
density matrix.
If you want to see the density on the grid, you can simply do
At Tue, 7 May 2002 12:55:17 +0200 (MET DST),
Claudine Gutle wrote:
> Dear Molpro users, 
> I need to access the orbital values on the dft grid. Therefore,  
> I have looked in the dft subroutine grid_orbital_values, but the 
> result provided in the variable "orbval" is obviously not the orbital value. 
> I have looked in the subroutine cube_evaluate which is devoted to plot 
> orbitals on the grid specified to cube. 
> In this routine, grid_orbital_values is called once, 
> and then the routine mxva is called. I believe the result of mxva is 
> the orbital value on the grid. 
> Does anyone know what the routine mxva is supposed to do, so that I 
> can do the same for the dft grid as for the cube grid?  
> Another possibility is perhaps to extract the information from the 
> subroutine dft_rho which computes the density on the dft grid.  
> In this subroutine, the density is not simply the square of the orbital 
> values. It is multiplied by the variable help at every grid point. 
> Does anyone know what the variable help is doing? 
> Thanks for your help,
> Claudine Gutle
> Laboratoire de Chimie Theorique
> CNRS and Universite Pierre et Marie Curie
> F-75252 Paris, France
> tel : 33 1 44 27 42 11
> fax : 33 1 44 27 41 17 

Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/

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