MultipleRoundOptiSCFplotting {SCFMonitor} | R Documentation |
An internal function plots the generated SCF convergence tibble
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 |
No return value, called for side effects
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
)