SingleSCFplotting {SCFMonitor}R Documentation

Plot the SCF Convergence Process for a Single Round of Optimization

Description

An internal function plots the generated single-round SCF convergence tibble

Arguments

SCFData

The tibble generated by SingleRoundOptiSCFIntegratedMonitor() describing the SCF convergence process for single round of optimization(or other Gaussian job types).

SCFconver

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

Value

No return value, called for side effects

Examples

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

temp_dat <- OptiSCFMonitorAsList(SCFMonitorExample())
SingleSCFplotting(temp_dat[[1]][[5]], SCFconver = -log10(temp_dat[[2]]))


[Package SCFMonitor version 0.3.5 Index]