Problem in modifying the subroutine


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12:54:26 AM PST - Thu, Feb 2nd 2017
Dear Dr. Sean,
Thank you very much for your kind reply.
I tried three test calculations in $NWCHEM_TOP/QA/tests. Results are as follows. I did not get the same results as the reference output.
Regarding the build environment, please refer following “.bashrc”.
Please help me.
Best regards,

Toshiharu Higuchi
Yokohama, Japan


<<< test calculations >>>
[1] rt_tddft_cytosine_cam_cdfit: Test values of dipole moment are nearly equal to the references.
[2] rt_tddft_dimer_charge: Z- dipole moment of test value is nearly equal to the reference. But, X, Y-dipole moment of test value is completely different with the reference.
[3] rt_tddft_tcne_spinkick: The values of dipole moment of tests are close to the references. But they are not equal.

<<< details >>>
[1] rt_tddft_cytosine_cam_cdfit:
Test values of dipole moment are nearly equal to the references.
<< Reference >>
<rt_tddft>: 0.60000 2.256531542719E+000 -7.747013208988E-001 1.145943021330E+000 # Dipole moment [system]

<< Test result >>
<rt_tddft>: 0.60000 2.256531323402E+000 -7.747013812446E-001 1.145942918391E+000 # Dipole moment [system]


[2] rt_tddft_dimer_charge:
Z- dipole moment of test value is nearly equal to the reference. But, X, Y-dipole moment of test value is completely different with the reference.
<< Reference >>
<rt_tddft>: 49.60000 -4.623201778006E-013 -9.465024909606E-017 2.426376900976E-003 # Dipole moment [bottom] (alpha spin)
<rt_tddft>: 49.60000 -2.456440541428E-013 7.698925710996E-017 -7.189200855800E-003 # Dipole moment [bottom] (beta spin)
<rt_tddft>: 49.60000 -7.075184080101E-013 -1.766099198610E-017 -4.762823954824E-003 # Dipole moment [bottom] (total spin)
<rt_tddft>: 49.60000 9.148389511215E-015 1.972141114059E-016 2.616569971847E+000 # Dipole moment [top] (alpha spin)
<rt_tddft>: 49.60000 2.525029610314E-014 -5.034380895189E-017 3.572964500638E+000 # Dipole moment [top] (beta spin)
<rt_tddft>: 49.60000 3.462074377181E-014 1.468703024540E-016 -1.369369481835E+000 # Dipole moment [top] (total spin)
<rt_tddft>: 49.60000 -3.442750641861E-013 1.390766226378E-016 2.912826293045E+000 # Dipole moment [dimer] (alpha spin)
<rt_tddft>: 49.60000 -1.899785667323E-013 4.505618980374E-017 3.762160244963E+000 # Dipole moment [dimer] (beta spin)
<rt_tddft>: 49.60000 -5.335493331871E-013 1.841328124416E-016 -8.839174163122E-001 # Dipole moment [dimer]

<< Test Result >>
<rt_tddft>: 49.60000 -1.087889007855E-009 5.515256629233E-011 2.426602442809E-003 # Dipole moment [bottom] (alpha spin)
<rt_tddft>: 49.60000 9.568586239106E-011 -4.527690075344E-011 -7.189124056436E-003 # Dipole moment [bottom] (beta spin)
<rt_tddft>: 49.60000 -9.922042505097E-010 9.875665538895E-012 -4.762521613626E-003 # Dipole moment [bottom] (total spin)
<rt_tddft>: 49.60000 4.971528893584E-010 -1.059388025826E-010 2.616569755101E+000 # Dipole moment [top] (alpha spin)
<rt_tddft>: 49.60000 2.790925899946E-010 3.824681478124E-011 3.572964387441E+000 # Dipole moment [top] (beta spin)
<rt_tddft>: 49.60000 7.762456458594E-010 -6.769198780138E-011 -1.369369811779E+000 # Dipole moment [top] (total spin)
<rt_tddft>: 49.60000 -3.075350921188E-010 6.531697274133E-011 2.912826591179E+000 # Dipole moment [dimer] (alpha spin)
<rt_tddft>: 49.60000 2.873124185397E-010 -1.981039785684E-012 3.762160131710E+000 # Dipole moment [dimer] (beta spin)
<rt_tddft>: 49.60000 -2.022324950730E-011 6.333593295565E-011 -8.839172314311E-001 # Dipole moment [dimer] (total spin)


[3] rt_tddft_tcne_spinkick
The values of dipole moment of tests are close to the references. But they are not equal.
<< Reference >>
<rt_tddft>: 4.40000 5.378314947713E-005 -2.258995614124E-004 -1.036687663012E-004 # Dipole moment [system] (alpha spin)
<rt_tddft>: 4.40000 4.443994744641E-005 -2.419830623994E-004 -6.337834664515E-004 # Dipole moment [system] (beta spin)
<rt_tddft>: 4.40000 1.356207741932E-004 3.158870924835E-007 -1.069640539228E-004 # Dipole moment [system] (total spin)

<< Test result >>
<rt_tddft>: 4.40000 5.176872432699E-005 -2.258245188818E-004 -1.036657986595E-004 # Dipole moment [system] (alpha spin)
<rt_tddft>: 4.40000 4.283790373905E-005 -2.424890650128E-004 -6.337947649063E-004 # Dipole moment [system] (beta spin)
<rt_tddft>: 4.40000 1.320043054109E-004 -1.150729778132E-007 -1.069723847360E-004 # Dipole moment [system] (total spin)



<<< .bashrc >>>

  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
case $- in
   *i*) ;;

     *) return;;
esac

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

  1. append to the history file, don't overwrite it
shopt -s histappend

  1. for setting history length see HISTSIZE and HISTFILESIZE in bash(1)
HISTSIZE=1000
HISTFILESIZE=2000

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

  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)
[ -x /usr/bin/lesspipe ] && eval "$(SHELL=/bin/sh lesspipe)"

  1. set variable identifying the chroot you work in (used in the prompt below)
if [ -z "${debian_chroot:-}" ] && [ -r /etc/debian_chroot ]; then
   debian_chroot=$(cat /etc/debian_chroot)
fi

  1. set a fancy prompt (non-color, unless we know we "want" color)
case "$TERM" in
   xterm-color) color_prompt=yes;;
esac

  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 [ -n "$force_color_prompt" ]; then
   if [ -x /usr/bin/tput ] && tput setaf 1 >&/dev/null; then
# We have color support; assume it's compliant with Ecma-48
# (ISO/IEC-6429). (Lack of such support is extremely rare, and such
# a case would tend to support setf rather than setaf.)
color_prompt=yes
   else
color_prompt= 
   fi
fi

if [ "$color_prompt" = yes ]; then
   PS1='${debian_chroot:+($debian_chroot)}\[\033[01;32m\]\u@\h\[\033[00m\]:\[\033[01;34m\]\w\[\033[00m\]\$ '
else
   PS1='${debian_chroot:+($debian_chroot)}\u@\h:\w\$ '
fi
unset color_prompt force_color_prompt

  1. If this is an xterm set the title to user@host:dir
case "$TERM" in
xterm*|rxvt*)
   PS1="\[\e]0;${debian_chroot:+($debian_chroot)}\u@\h: \w\a\]$PS1"

   ;;
  • )
   ;;
esac

  1. enable color support of ls and also add handy aliases
if [ -x /usr/bin/dircolors ]; then
   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'
fi

  1. some more ls aliases
alias ll='ls -alF'
alias la='ls -A'
alias l='ls -CF'

  1. Add an "alert" alias for long running commands. Use like so:
  2. sleep 10; alert
alias alert='notify-send --urgency=low -i "$([ $? = 0 ] && echo terminal || echo error)" "$(history|tail -n1|sed -e '\s/^\s*[0-9]\+\s*//;s/[;&|]\s*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.

if [ -f ~/.bash_aliases ]; then
   . ~/.bash_aliases
fi

  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 ! shopt -oq posix; then
 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
fi
export PATH=$PATH:/home/user/octopus-4.1.2/octopus-4.1.2/bin

export USE_MPI=y
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
export LARGE_FILES="TRUE"
export USE_NOFSCHECK="TRUE"
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export TCGRSH="usr/bin/ssh"
export NWCHEM_TOP="/home/user/NWChem-6.6/nwchem-6.6"
export NWCHEM_TARGET="LINUX64"
export NWCHEM_MODULES="all"
export PATH=$PATH:/home/user/NWChem-6.6/nwchem-6.6/bin

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

    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
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr