Commit 44da73bd authored by obm's avatar obm

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
parent 0f42f5f2
&control
calculation = 'scf'
title = 'TDDFPT CH4 Test for projection'
restart_mode='from_scratch',
pseudo_dir = '../pseudo',
outdir='./out',
prefix='ch4-bond'
etot_conv_thr=1d-6
wf_collect=.true.
disk_io='low'
/
&system
ibrav = 1,
celldm(1) = 20,
nat = 5,
ntyp = 2,
ecutwfc = 35,
nbnd = 8,
/
&electrons
/
&ions
/
ATOMIC_SPECIES
C 1.0 C.pz-vbc.UPF
H 1.0 H.pz-vbc.UPF
ATOMIC_POSITIONS {Angstrom}
C 5.00000000 5.00000000 5.00000000
H 5.71000000 5.71000000 5.71000000
H 4.35718591 4.35718591 5.64281409
H 5.64281409 4.35718591 4.35718591
H 4.35718591 5.64281409 4.35718591
K_POINTS {gamma}
&lr_input
prefix='ch4-bond'
outdir='./out',
restart_step=500,
/
&lr_control
itermax=1500,
ipol=4
/
&lr_input
prefix='ch4-bond'
outdir='./out',
restart_step=500,
/
&lr_control
itermax=1500,
ipol=4
charge_response=1
project=.true.
/
&lr_post
omeg=0.6154
epsil=0.001
w_T_npol=3
plot_type=3
/
&lr_input
prefix='ch4-bond'
outdir='./out',
restart_step=500,
/
&lr_control
itermax=1500,
ipol=4
charge_response=1
project=.true.
/
&lr_post
omeg=0.6447
epsil=0.001
w_T_npol=3
plot_type=3
/
This diff is collapsed.
&lr_input
prefix='ch4-bond'
outdir='./out',
itermax=5000
itermax0=1500
extrapolation="osc"
epsil=0.01
end=1d0
increment=0.0001d0
start=0.2d0
ipol=4
verbosity=9
/
include ../make.sys
NAME = CH4-BOND
default : all
all : stage1 stage2 stage2-2
stage1: $(NAME).pw-out $(NAME).tddfpt-out $(NAME).tddfpt_pp-out
gunzip $(NAME).pw-ref.gz
$(check_pw) $(NAME).pw-out $(NAME).pw-ref
gzip $(NAME).pw-ref
gunzip $(NAME).tddfpt-ref.gz
$(check_tddfpt) $(NAME).tddfpt-out $(NAME).tddfpt-ref
gzip $(NAME).tddfpt-ref
stage2: $(NAME).tddfpt-out-s2
$(check_move_cube) s2
gunzip $(NAME).tddfpt-ref-s2.gz
$(check_tddfpt) $(NAME).tddfpt-out-s2 $(NAME).tddfpt-ref-s2
gzip $(NAME).tddfpt-ref-s2
stage2-2: $(NAME).tddfpt-out-s2-2
$(check_move_cube) s2-2
gunzip $(NAME).tddfpt-ref-s2-2.gz
$(check_tddfpt) $(NAME).tddfpt-out-s2-2 $(NAME).tddfpt-ref-s2-2
gzip $(NAME).tddfpt-ref-s2-2
clean :
- /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
# Makefile for TDDFPT Examples
#Modified for v4.0 by obm
default: all
default: small_test
all:
normal_test:
for dir in \
CH4 SiH4 CH4-PR Benzene\
CH4 SiH4 CH4-PR Benzene CH4-BOND\
; do \
if test -d $$dir ; then \
( cd $$dir ; \
......
Time Dependent Density Functional Perturbation Theory (TDDFPT)
Run examples after compiling by running "make"
To run all examples do "make normal_test"
"make clean" resets the tests
"make small_test" runs a short test
"make small_test" runs a short test, useful for checking compilation
each example can be run separately by running "make" in its designated directory
......@@ -15,6 +15,7 @@ Benzene: Benzene molecule, Tests the real_space and tqr implementations
CH4: Tests Norm Conserving PP implementation
CH4-PR: Tests charge response algorithm
SiH4: Tests Ultrasoft PP implementation
CH4-BOND: This is an example that shows visual analysis of a softened bond in a set of degenerate bonds.
tools: Tools to compare data.
.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
.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
##################################################
# RECOMMENDED USER EDITABLE PART STARTS HERE #
......@@ -7,7 +7,7 @@
#RUNNER = openmpi-1.4.3/bin/mpirun -np 8
#PWSCF = "../../../bin/pw.x" -ndiag 4
RUNNER =
RUNNER =
PWSCF = "../../../bin/pw.x"
TDDFPT = "../../../bin/turbo_lanczos.x"
TDDFPT_PP = "../../../bin/turbo_spectrum.x"
......@@ -21,6 +21,7 @@ TDDFPT_PP = "../../../bin/turbo_spectrum.x"
check_pw = "../tools/check_pw.tcl"
check_tddfpt = "../tools/check_tddfpt.tcl"
check_pp = "../tools/check_pp.tcl"
check_move_cube = "../tools/check_move_cube.sh"
.pw-in.pw-out:
......@@ -38,4 +39,8 @@ check_pp = "../tools/check_pp.tcl"
.tddfpt-in-s2.tddfpt-out-s2:
$(RUNNER) $(TDDFPT) < $< > $@
.tddfpt-in-s2-2.tddfpt-out-s2-2:
$(RUNNER) $(TDDFPT) < $< > $@
#!/bin/bash
###############################################
#This script moves cubes files without complaint so that the makefile is not broken
#OBM 2012
################################################
if [ $# -ne 1 ] ; then
echo "Usage:"
echo "$0 <directory name>"
exit
fi
echo "Moving current cube files to $1"
if [ ! -d $1 ] ; then
mkdir $1
fi
mv *.cube $1
cd $1
for file in *.cube
do
gzip $file
done
cd ..
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