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

TDDFPT/Examples/CH4-BOND/CH4-BOND.pw-in

@@ -0,0 +1,36 @@
+&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}
+

TDDFPT/Examples/CH4-BOND/CH4-BOND.tddfpt-in

@@ -0,0 +1,10 @@
+&lr_input
+    prefix='ch4-bond'
+    outdir='./out',
+    restart_step=500,
+/
+&lr_control
+    itermax=1500,
+    ipol=4
+/
+

TDDFPT/Examples/CH4-BOND/CH4-BOND.tddfpt-in-s2

@@ -0,0 +1,19 @@
+&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
+/
+
+

TDDFPT/Examples/CH4-BOND/CH4-BOND.tddfpt-in-s2-2

@@ -0,0 +1,19 @@
+&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
+/
+
+

TDDFPT/Examples/CH4-BOND/CH4-BOND.tddfpt_pp-in

@@ -0,0 +1,13 @@
+&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
+/

TDDFPT/Examples/CH4-BOND/Makefile

@@ -0,0 +1,30 @@
+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

TDDFPT/Examples/Makefile

@@ -1,12 +1,12 @@
 # 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 ; \

TDDFPT/Examples/README

@@ -1,10 +1,10 @@
 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. 
 
 

TDDFPT/Examples/make.sys

@@ -1,4 +1,4 @@
-.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   #
@@ -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) < $< > $@
+
+
 

TDDFPT/Examples/tools/check_move_cube.sh

@@ -0,0 +1,25 @@
+#!/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 ..
+
+