TABLE I.

NCIPLOT tasks and details of the input and output. The table is organized following the main algorithmic subdivisions of the flowchart (Figure 3): cube construction, properties, and visualization, as well as I/O flow. wfn file stands for the wavefunction file (wfn extension) commonly used for post-SCF analyses.

MODULE	ROUTINE	TASK	INPUT	OUTPUT
MAIN	NCIPLOT	main routine	– – – – –	visualization
CUBE	CUBE	constructs cube and grid	geometry	cube, grid
I/O	TIMER	accumulates run times	process and resetting	elapsed times
	GETARGS	get command	arguments	argument count
	GETDATE	extracts time and date	(operating system)	date and time
	ZATGUESS	provides atomic #s	atomic symbol	atomic #
	RWFN	stores wfn information	wfn file	wfn information
	RPROM	stores xyz information	xyz file	xyz information
PROPS	PROPPROM	$\text{calculates properties at}\overrightarrow{r}\left(\text{PROM}\right)$	$\overrightarrow{r}$	ρ,s(ρ)
	CALCHESS	$\text{calculates}{\lambda }_2\text{at}\overrightarrow{r}\left(\text{PROM}\right)$	$\overrightarrow{r}$	λ 2
	PROPWFN	$\text{calculates properties at}\overrightarrow{r}\left(\text{SCF}\right)$	$\overrightarrow{r}$	ρ,s(ρ), λ2
	F012	$\text{derivates at}\overrightarrow{r}\left(\text{SCF}\right)$	$\overrightarrow{r}$	derivatives
	PHI012	summation over primitives	$\overrightarrow{r}$	summation
	PRI012	construction of primitives	$\overrightarrow{r}$	primitives
	INDEX0	angular momentum assignation	primitive type	Li
	RS	matrix diagonalization (eispack)	matrix	eigenvalues