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An additional example for TDDFPT. Analysis of softening in a set of degenerate bonds.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8699 c92efa57-630b-4861-b058-cf58834340f0
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&control
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calculation = 'scf'
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title = 'TDDFPT CH4 Test for projection'
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restart_mode='from_scratch',
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pseudo_dir = '../pseudo',
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outdir='./out',
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prefix='ch4-bond'
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etot_conv_thr=1d-6
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wf_collect=.true.
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disk_io='low'
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/
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&system
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ibrav = 1,
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celldm(1) = 20,
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nat = 5,
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ntyp = 2,
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ecutwfc = 35,
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nbnd = 8,
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/
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&electrons
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/
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&ions
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/
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ATOMIC_SPECIES
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C 1.0 C.pz-vbc.UPF
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H 1.0 H.pz-vbc.UPF
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ATOMIC_POSITIONS {Angstrom}
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C 5.00000000 5.00000000 5.00000000
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H 5.71000000 5.71000000 5.71000000
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H 4.35718591 4.35718591 5.64281409
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H 5.64281409 4.35718591 4.35718591
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H 4.35718591 5.64281409 4.35718591
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K_POINTS {gamma}
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Binary file not shown.
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&lr_input
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prefix='ch4-bond'
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outdir='./out',
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restart_step=500,
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/
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&lr_control
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itermax=1500,
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ipol=4
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/
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@ -0,0 +1,19 @@
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&lr_input
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prefix='ch4-bond'
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outdir='./out',
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restart_step=500,
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/
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&lr_control
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itermax=1500,
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ipol=4
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charge_response=1
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project=.true.
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/
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&lr_post
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omeg=0.6154
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epsil=0.001
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w_T_npol=3
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plot_type=3
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/
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&lr_input
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prefix='ch4-bond'
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outdir='./out',
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restart_step=500,
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/
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&lr_control
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itermax=1500,
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ipol=4
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charge_response=1
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project=.true.
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/
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&lr_post
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omeg=0.6447
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epsil=0.001
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w_T_npol=3
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plot_type=3
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/
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File diff suppressed because it is too large
Load Diff
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&lr_input
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prefix='ch4-bond'
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outdir='./out',
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itermax=5000
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itermax0=1500
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extrapolation="osc"
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epsil=0.01
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end=1d0
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increment=0.0001d0
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start=0.2d0
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ipol=4
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verbosity=9
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/
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include ../make.sys
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NAME = CH4-BOND
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default : all
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all : stage1 stage2 stage2-2
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stage1: $(NAME).pw-out $(NAME).tddfpt-out $(NAME).tddfpt_pp-out
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gunzip $(NAME).pw-ref.gz
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$(check_pw) $(NAME).pw-out $(NAME).pw-ref
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gzip $(NAME).pw-ref
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gunzip $(NAME).tddfpt-ref.gz
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$(check_tddfpt) $(NAME).tddfpt-out $(NAME).tddfpt-ref
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gzip $(NAME).tddfpt-ref
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stage2: $(NAME).tddfpt-out-s2
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$(check_move_cube) s2
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gunzip $(NAME).tddfpt-ref-s2.gz
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$(check_tddfpt) $(NAME).tddfpt-out-s2 $(NAME).tddfpt-ref-s2
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gzip $(NAME).tddfpt-ref-s2
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stage2-2: $(NAME).tddfpt-out-s2-2
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$(check_move_cube) s2-2
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gunzip $(NAME).tddfpt-ref-s2-2.gz
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$(check_tddfpt) $(NAME).tddfpt-out-s2-2 $(NAME).tddfpt-ref-s2-2
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gzip $(NAME).tddfpt-ref-s2-2
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clean :
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- /bin/rm -rf $(NAME).pw-out $(NAME).tddfpt-out $(NAME).tddfpt_pp-out $(NAME).tddfpt-st-out *.plot out/* $(NAME).tddfpt-out-s2 *.cube *.cube.gz s2 s2-2
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# Makefile for TDDFPT Examples
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#Modified for v4.0 by obm
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default: all
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default: small_test
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all:
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normal_test:
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for dir in \
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CH4 SiH4 CH4-PR Benzene\
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CH4 SiH4 CH4-PR Benzene CH4-BOND\
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; do \
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if test -d $$dir ; then \
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( cd $$dir ; \
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@ -1,10 +1,10 @@
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Time Dependent Density Functional Perturbation Theory (TDDFPT)
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Run examples after compiling by running "make"
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To run all examples do "make normal_test"
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"make clean" resets the tests
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"make small_test" runs a short test
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"make small_test" runs a short test, useful for checking compilation
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each example can be run separately by running "make" in its designated directory
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@ -15,6 +15,7 @@ Benzene: Benzene molecule, Tests the real_space and tqr implementations
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CH4: Tests Norm Conserving PP implementation
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CH4-PR: Tests charge response algorithm
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SiH4: Tests Ultrasoft PP implementation
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CH4-BOND: This is an example that shows visual analysis of a softened bond in a set of degenerate bonds.
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tools: Tools to compare data.
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.SUFFIXES : .pw-in .tddfpt-in .tddfpt_pp-in .pw-out .tddfpt-out .tddfpt_pp-out .tddfpt-st-in .tddfpt-st-out .tddfpt-in-s2 .tddfpt-out-s2
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.SUFFIXES : .pw-in .tddfpt-in .tddfpt_pp-in .pw-out .tddfpt-out .tddfpt_pp-out .tddfpt-st-in .tddfpt-st-out .tddfpt-in-s2 .tddfpt-out-s2 .tddfpt-in-s2-2 .tddfpt-out-s2-2 .pw-ref .tddfpt-ref .tddfpt-ref-s2 .tddfpt-ref-s2-2
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##################################################
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# RECOMMENDED USER EDITABLE PART STARTS HERE #
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#RUNNER = openmpi-1.4.3/bin/mpirun -np 8
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#PWSCF = "../../../bin/pw.x" -ndiag 4
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RUNNER =
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RUNNER =
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PWSCF = "../../../bin/pw.x"
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TDDFPT = "../../../bin/turbo_lanczos.x"
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TDDFPT_PP = "../../../bin/turbo_spectrum.x"
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check_pw = "../tools/check_pw.tcl"
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check_tddfpt = "../tools/check_tddfpt.tcl"
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check_pp = "../tools/check_pp.tcl"
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check_move_cube = "../tools/check_move_cube.sh"
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.pw-in.pw-out:
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.tddfpt-in-s2.tddfpt-out-s2:
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$(RUNNER) $(TDDFPT) < $< > $@
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.tddfpt-in-s2-2.tddfpt-out-s2-2:
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$(RUNNER) $(TDDFPT) < $< > $@
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#!/bin/bash
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###############################################
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#This script moves cubes files without complaint so that the makefile is not broken
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#OBM 2012
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################################################
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if [ $# -ne 1 ] ; then
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echo "Usage:"
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echo "$0 <directory name>"
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exit
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fi
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echo "Moving current cube files to $1"
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if [ ! -d $1 ] ; then
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mkdir $1
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fi
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mv *.cube $1
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cd $1
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for file in *.cube
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do
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gzip $file
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done
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cd ..
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