path.tcl

::pwtk::path::energies

::pwtk::path::energies

SYNOPSIS

proc ::pwtk::path::energies {pathFile} {

PURPOSE

Get total energies from the path file and identify the TS image.

BEWARE

Energies in the path file are in Hartrees

ARGUMENTS

pathFile -- neb.x path file
index -- index of image for which to return the energy

RETURN VALUE

Dictionary with the following keys: nImages iTS Emax E(1) E(2)... E(nImage), where:

nImages -- number of images
iTS -- index of the TS image
Emax -- energy of the TS
E(1), E(2)... E(nImage) -- energies of images (nImage == number of images)

SOURCE

    ::pwtk::fileMustExist $pathFile "neb.x path file"

    set iTS  1
    set Emax -1e20
    set pathL [split [::pwtk::readFile $pathFile] \n]

    set nImages [::pwtk::path::nImages $pathFile]

    foreach ind [lsearch -all $pathL Image:*] {
        incr i
        if { $i > $nImages } {
            # we are past the 'ENERGIES, POSITIONS AND GRADIENTS' section
            break
        }
        set E($i) [lindex $pathL $ind+1]
        if { $E($i) > $Emax } {
            set Emax $E($i)
            set iTS $i
        }
    }
    
    set result [dict create nImages $nImages iTS $iTS Emax $Emax]
    for {set i 1} {$i <= $nImages} {incr i} {
        dict append result E($i) $E($i)
    }
    return $result
}

TABLE OF CONTENTS

::pwtk::path::energies