MultipleRoundOptiSCFplotting {SCFMonitor}R Documentation

Plot the SCF Convergence Process for Multiple Rounds of Optimization

Description

An internal function plots the generated SCF convergence tibble

Arguments

SCFData

The tibble generated by OptiSCFMonitorAsWholeTibble() describing the SCF convergence process for multiple rounds of optimization(if any).

SCFconver

A numeric vector showing the SCF convergence requirement read from the gaussian .log file.

BOT

A numeric vector describing the starting optimization round for plotting

TOP

A numeric vector describing the ending optimization round for plotting

Value

No return value, called for side effects

Examples

library(dplyr)
library(stringr)
library(ggplot2)
library(tidyr)

temp_dat <- OptiSCFMonitorAsWholeTibble(SCFMonitorExample())
MultipleRoundOptiSCFplotting(temp_dat[[1]],
  SCFconver = -log10(temp_dat[[2]]),
  BOT = 10,
  TOP = 15
)


[Package SCFMonitor version 0.3.5 Index]