CASINO manual - Theory of Condensed Matter

8.6.4 Summary of routines used in GAUSSIANTOQMC
Routine
analyse cis state
awk like
cas wfn
cas write
cis data
con coeffs
fatal
g94 wave function
gaussiantoqmc
g d type
g s type
get gauss version
integ params
max coincidence
normalization check
normalise ci
numsrt
numsrt 2way
numsrt signchange
pack evcoeffs
paramfile
psi
Purpose
Break the selected CIS/TD-DFT state down into excitations
from each distinct occ. MO
Module and subroutines to give AWK-like functionality.
Used in parsing the gaussian output files
Brings each of the CAS configurations into maximum coincidence
with the reference configuration and (optionally)
calls resum cas
Outputs the CAS wave function (i.e., the determinant expansion)
to the gwfn.data file
MODULE—holds data defining the CIS and other multideterminant
wave functions
Multiplies the common part of shell normalization factors
into the contraction coefficients and adjusts their storage
for improved accessibility
Echoes a string and then kills the program
MODULE—holds the data about the type of gaussian run
as well as the data defining the MOs etc.
Main driver unit
Evaluates a primitive d-type Gaussian basis function at a
specified location in 3D space
Evaluates a primitive s-type Gaussian basis function at a
specified location in 3D space
Reads the gaussian output file and identifies whether it is
from gaussian94 or gaussian98
MODULE—holds parameters defining granularity of plotting
and integration grids as well as which MO to plot/test
Brings a CIS configuration into maximum coincidence with
a specified ‘reference’ determinant
Tests the normalization of a specified MO
Normalizes the CIS expansion. Not necessary for QMC but
keeps things tidy and output gives an idea of how complete
the expansion is
Sort an array into descending (numeric) order and (optionally)
keep track of reordering
As for numsrt but has additional argument to specify ascending
or descending order
As for numsrt but returns an associated sign change given
by multiplying by −1 for each exchange
Stores the alpha and beta eigenvector coefficients separately
and multiply in remaining normalization factors (which differ
between d xx ,d x2 −y 2 etc.)
MODULE—contains define pi and also defines conversion
factors for Hartree to eV and Bohr to Ångstrom
Evaluates an MO of a given spin at a specified point in
space
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