Problem in modifying the subroutine

     call rt_tddft_update_fields (params, tt)                          

                                  1

(assuming that you have already compiled your $NWCHEM_TOP/src/ once ... is this your case?)

 make

 make link

      call rt_tddft_update_fields (params, tt)

                                  1

     Peak Field = 5.49E7 V/cm

     Width = 1.26 fs 

     Peak Field = -3.35E7 V/cm

     Width = 1.26 fs 

     Peak Field = 5.89E7 V/cm

     Width = 1.26 fs 

 

     Peak Field = -7.3E7 V/cm

     Width = 1.26 fs 

 

        In the .nw file, I used #, however in this post # is changed 1..

1. define a simulation cell###
   

 SIMULATION_CELL

   cell_name h-termi-gra

   boundary_conditions periodic

   lattice_vectors

     22.500d0   0.000d0       0.000d0

      0.000d0   6.9635973d0   0.000d0

      0.000d0   0.000d0       2.4869877d0

   ngrid 100  31  12

  END

1. geometry###
   

   H     13.682904016    1.740899325    1.243493850    

   C     14.777498488    1.740899325    1.243493850    

   C     15.442484477    1.740899325    0.000000000    

   C     16.872015021    1.740899325    0.000000000    

   C     17.564308380    1.740899325    1.243493850    

   H     18.658900000    1.740899325    1.243493850    

   H  library 3-21G

   C  library 3-21G

1. task dft###
   

xc pbe0

convergence energy 1e-5

iterations 300

vectors output H-GRH_SrcCode_170121A.movecs

1. task dft energy
   

1. dplot###
   

 TITLE HGRA

 vectors H-GRH_SrcCode_170121A.movecs

 LimitXYZ

 0.0  22.5       100

 0.0  6.9635973   31

 0.0  2.4869877   12

 spin total

 gaussian

 output chargedenity.cube

1. rt-tddft###
   

 tmax 400.0

 dt   0.2

 field "hpulse"

  type hann

  polarization x

  frequency 0.12

  center 200.0

  width 50.0

  max 0.01459

  spin total

 end



 excite "system" with "hpulse"

1. Visualization###
   

 visualization

  tstart 0.0

  tend   400.0

  treference 0.0

  dplot

 end        

Note:  

  rt_tddft_excite.F = original

  *.nw input file = H-GRH_SrcCode_170121A.nw. This file was attached in Jan. 25th 

  2017 this Post.

 Peak E-Field = - 7.250470266E7 (V/cm)

 Peak E-Field = - 6.146795755E7 (V/cm)

 Peak E-Field = - 7.250470266E7 (V/cm)

 Peak E-Field = - 7.250470266E7 (V/cm)

 Peak E-Field = + 7.386817508E7 (V/cm)

1. ~/.bashrc: executed by bash(1) for non-login shells.
   
2. see /usr/share/doc/bash/examples/startup-files (in the package bash-doc)
   
3. for examples
   

1. If not running interactively, don't do anything
   

   *i*) ;;

     *) return;;

1. don't put duplicate lines or lines starting with space in the history.
   
2. See bash(1) for more options
   

1. append to the history file, don't overwrite it
   

1. for setting history length see HISTSIZE and HISTFILESIZE in bash(1)
   

1. check the window size after each command and, if necessary,
   
2. update the values of LINES and COLUMNS.
   

1. If set, the pattern "**" used in a pathname expansion context will
   
2. match all files and zero or more directories and subdirectories.
   
3. shopt -s globstar
   

1. make less more friendly for non-text input files, see lesspipe(1)
   

1. set variable identifying the chroot you work in (used in the prompt below)
   

   debian_chroot=$(cat /etc/debian_chroot)

1. set a fancy prompt (non-color, unless we know we "want" color)
   

   xterm-color) color_prompt=yes;;

1. uncomment for a colored prompt, if the terminal has the capability; turned
   
2. off by default to not distract the user: the focus in a terminal window
   
3. should be on the output of commands, not on the prompt
   
4. force_color_prompt=yes
   

   if [ -x /usr/bin/tput ] && tput setaf 1 >&/dev/null; then

   else

   fi

   PS1='${debian_chroot:+($debian_chroot)}\[\033[01;32m\]\u@\h\[\033[00m\]:\[\033[01;34m\]\w\[\033[00m\]\$ '

   PS1='${debian_chroot:+($debian_chroot)}\u@\h:\w\$ '

1. If this is an xterm set the title to user@host:dir
   

   PS1="\[\e]0;${debian_chroot:+($debian_chroot)}\u@\h: \w\a\]$PS1"

   ;;

• )
  

   ;;

1. enable color support of ls and also add handy aliases
   

   test -r ~/.dircolors && eval "$(dircolors -b ~/.dircolors)" || eval "$(dircolors -b)"

   alias ls='ls --color=auto'

   #alias dir='dir --color=auto'

   #alias vdir='vdir --color=auto'

   alias grep='grep --color=auto'

   alias fgrep='fgrep --color=auto'

   alias egrep='egrep --color=auto'

1. some more ls aliases
   

1. Add an "alert" alias for long running commands. Use like so:
   
2. sleep 10; alert
   

1. Alias definitions.
   
2. You may want to put all your additions into a separate file like
   
3. ~/.bash_aliases, instead of adding them here directly.
   
4. See /usr/share/doc/bash-doc/examples in the bash-doc package.
   

   . ~/.bash_aliases

1. enable programmable completion features (you don't need to enable
   
2. this, if it's already enabled in /etc/bash.bashrc and /etc/profile
   
3. sources /etc/bash.bashrc).
   

 if [ -f /usr/share/bash-completion/bash_completion ]; then

   . /usr/share/bash-completion/bash_completion

 elif [ -f /etc/bash_completion ]; then

   . /etc/bash_completion

 fi

      . /home/user/NWChem-6.6/Full_ECCE/ecce-builder-v7.0/scripts/runtime_setup.sh  

    if [ -e /home/user/NWChem-6.6/ecce-builder/ecce-builder-v7.0/scripts/runtime_setup.sh ]; then

      . /home/user/NWChem-6.6/ecce-builder/ecce-builder-v7.0/scripts/runtime_setup.sh

    fi

1. Add 2017-01-27