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gridv.man
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AIMPAC Utilities gridv(3)
NAME
gridv - calculates grid of values of rho or del2rho (in atomic
units) in a user specified plane of a molecule.
It differs from grid only in that it is vectorized and
is thus much faster and is capable of doing finer
grids in reasonable time - it is dimensioned to do
a 400x400 grid currently.
SYNOPSIS
gridv infile wfnfile
DESCRIPTION
The gridv program reads the input data from the inffile
and the wavefuction from the wfnfile and calculates
a square grid of values of the requested property.
ARGUMENTS
infile (for example 'hcoh.inf')
The input file describes the type and characteristics of the
desired calculation.
wfnfile (for example 'hcoh.wfn')
The wavefunciton file contains the basis set and optimized
coefficients from a SCF calculation describing the charge
distribution of that molecule.
FORMAT
The input to GRIDV is free format with the first seven characters
of each card being ignored by the routine and used by the user
as labels for ease of use. An example of the input is given here.
If the magnitude of the current density is being calculated then
there is a sixth and seventh card in which the first seven characters
are NOT ignored - i.e. put in only the relevant numbers.
TITLE: Formaldehyde HF/3-21G//HF/3-21G rho
INCRM: 10.0 0.100
CENTR: 0.0 0.0 0.0
PLANE: 0 1 2 3 4
NFUNC: 1
The cards are used as follows:
TITLE: Formaldehyde HF/3-21G//HF/3-21G rho
The first card is a 60 character title card.
INCRM: 10.0 0.100
The second card defines the grid size and density. The first real
number (N1) is the length of either axis of the grid in atomic
units (all values are in atomic units). The second real number (N2)
is the distance between each grid point along the axis. This
defines the density of the grid as there will be N1/N2 points
along each axis and hence (N1/N2)**2 grid points in total.
CENTR: 0.0 0.0 0.0
The third card defines the center of the plot in the molecular
frame of reference. The grid will be evenly placed about this
point.
PLANE: 0 1 2 3 4
The fourth card allows the user to define the plane of interest
for this calculation rotating it to the XY plane of the plotter.
The user has a choice of two methods for description of the plane,
inertial axis or Euler angles. The first integer read determines
which method is used. If the integer value is zero inertial axis
is to be used. The integers following are the atom numbers of
those atoms within the plane. Any number of atoms (up to 30) may
be used to define the plane (three atoms define a plane, but more
may be entered). In this case, the user has requested that atoms
1, 2, 3, and 4 be placed in the plane. If the atoms do not define
a plane, the routine will make a best fit to the plane and the
results will most likely not be desirable. If the integer value
is 1 then Euler angles will be used. The first real number is
the rotation, in degrees, about the molecular Z axis. (Positive
rotations correspond to clockwise rotations when viewing down
that axis toward the origin from the positive axis) The second
real number is the rotation about the molecular X axis. The third
is the rotation about the Z axis of the plotter's frame. For
example if the formaldehyde molecule were in the YZ plane in
the wavefunction file the following card would place the molecule
in the plotter's XY plane.
PLANE: 1 90.0 90.0 0.0
This corresponds to rotation about the Z axis, placing the molecule
in the XZ plane. The second rotation about the X axis places
the molecule in the XY plane. And the user has decided not to
reorient the molecule now that it is in the XY plane, hence the
third angle is 0.0.
NFUNC: 1
The fifth card chooses the function to be calculated at each point
in the grid. An integer value of 1 chooses rho while a value of
2 chooses del-squared rho.
OUTPUT
GRIDV generates a file containing the requested grid of data.
This file will have the file extension '.grd'. The grid may
be processed by running it through either contor or relief.
EXAMPLES
gridv hcoh hcoh
This requests a calculation of the grid described in hcoh.inf
using the wavefuction in hcoh.wfn.
INSTALLATION
Compile with full vectorization optimization. Make sure you
are using the appropriate Matrix multiplication routines in the
GAUS subroutine.
SEE ALSO
contor(3), relief(3)
Release 1.0 AIMPAC gridv(3)