Merge pull request #76 from kousuke-nakano/devel-#75

Solved: bin/force**.sh assume that xxx/turborvb/bin directory is added to PATH.
sissaschool · Sep 7, 2023 · d5a90a1 · d5a90a1
2 parents b9ac8f0 + 75793c1
commit d5a90a1
Show file tree

Hide file tree

Showing 5 changed files with 27 additions and 23 deletions.
diff --git a/bin/forcefn.sh b/bin/forcefn.sh
@@ -94,7 +94,7 @@ else
 
     # read all values here
     echo "  reading all values in fort.12...."
-    echo " $2 $1 $3 ${num_all_columns} " | readffn.x $5
+    echo " $2 $1 $3 ${num_all_columns} " | $BASEDIR/readffn.x $5
     mv fort.21 fort.21_master
 
     # make each fort.21_col
@@ -112,7 +112,7 @@ if [ ${flag_read_once} = True ]; then
     cp ./fort.21_tmp/fort.21_col_1 ./fort.21
     mv ./fort.21 fort.21.1
 else
-    echo " $2 $1 $3 1 " | readffn.x $5
+    echo " $2 $1 $3 1 " | $BASEDIR/readffn.x $5
     mv fort.21 fort.21.1
 fi
 
@@ -122,7 +122,7 @@ if [ "$ipc" -gt 1 ]; then
         cp ./fort.21_tmp/fort.21_col_2 ./fort.21
         mv ./fort.21 fort.21.1i
     else
-        echo " $2 $1 $3 2 " | readffn.x $5
+        echo " $2 $1 $3 2 " | $BASEDIR/readffn.x $5
         mv fort.21 fort.21.1i
     fi
 fi
@@ -138,7 +138,7 @@ do
         cp ./fort.21_tmp/fort.21_col_$n ./fort.21
         mv fort.21 fort.21.2
     else
-        echo " $2 $1 $3 $n " | readffn.x $5
+        echo " $2 $1 $3 $n " | $BASEDIR/readffn.x $5
         mv fort.21 fort.21.2
     fi
 
@@ -149,7 +149,7 @@ do
         cp ./fort.21_tmp/fort.21_col_$n ./fort.21
         mv fort.21 fort.21.3
     else
-        echo " $2 $1 $3 $n " | readffn.x $5
+        echo " $2 $1 $3 $n " | $BASEDIR/readffn.x $5
         mv fort.21 fort.21.3
     fi
 
@@ -160,7 +160,7 @@ do
         cp ./fort.21_tmp/fort.21_col_$n ./fort.21
         mv fort.21 fort.21.4
     else
-        echo " $2 $1 $3 $n " | readffn.x $5
+        echo " $2 $1 $3 $n " | $BASEDIR/readffn.x $5
         mv fort.21 fort.21.4
     fi
 
@@ -183,7 +183,7 @@ do
         cp ./fort.21_tmp/fort.21_col_$n ./fort.21
         mv fort.21 fort.21.2
     else
-        echo " $2 $1 $3 $n " | readffn.x $5
+        echo " $2 $1 $3 $n " | $BASEDIR/readffn.x $5
         mv fort.21 fort.21.2
     fi
 
@@ -194,7 +194,7 @@ do
         cp ./fort.21_tmp/fort.21_col_$n ./fort.21
         mv fort.21 fort.21.3
     else
-        echo " $2 $1 $3 $n " | readffn.x $5
+        echo " $2 $1 $3 $n " | $BASEDIR/readffn.x $5
         mv fort.21 fort.21.3
     fi
 
@@ -212,13 +212,13 @@ if [ ${flag_read_once} = True ]; then
     cp fort.21 fort.22
     cp fort.21.1 fort.21
 else
-    echo " $2 $1 $3 $n " | readffn.x $5
+    echo " $2 $1 $3 $n " | $BASEDIR/readffn.x $5
     cp fort.21 fort.22
     cp fort.21.1 fort.21
 fi
 
 echo "$1" | corrvar.x > pip0_fn.d
-    echo " $2 $1 $3 1 " | readf.x $5
+    echo " $2 $1 $3 1 " | $BASEDIR/readf.x $5
 
     tail -1 fort.20 >  c1val
     awk ' NR == 1 {print "  Energy (ave) =",$1,$2}' c1val >> pip0_fn.d

diff --git a/bin/forcefn_kpoints.sh b/bin/forcefn_kpoints.sh
@@ -21,6 +21,8 @@
 
 start_time=`date +%s`
 
+BASEDIR=$(dirname "$0")
+
 awk ' NR == 1 {print $7}' parminimized.d  > c1val
 read nvar < c1val
 awk ' NR == 1 {print $8}' parminimized.d  > c1val
@@ -81,11 +83,11 @@ do
 if [ ! -z $4 ]
 then
 
-forcefn.sh $1 $2 $3 $4 $i
+$BASEDIR/forcefn.sh $1 $2 $3 $4 $i
 
 else
 
-forcefn.sh $1 $2 $3 1 $i
+$BASEDIR/forcefn.sh $1 $2 $3 1 $i
 
 fi
 
@@ -102,12 +104,12 @@ done
 
 
 
-python $(which energyfn.py)  > pip0_fn.d
+python $BASEDIR/energyfn.py  > pip0_fn.d
 
 
 if [ $ntot -gt 0 ]
 then
-python $(which force.py)  > forces_fn.dat
+python $BASEDIR/force.py  > forces_fn.dat
 fi
 
 exit

diff --git a/bin/forcefn_kpoints_parallel.sh b/bin/forcefn_kpoints_parallel.sh
@@ -152,7 +152,7 @@ do
 	touch forces_fn.dat
 
     # calc forces
-    forcefn.sh $1 $2 $3 ${scale_pulay}  1 1>out_K${i}.o 2>err_K${i}.o & # run background
+    $BASEDIR/forcefn.sh $1 $2 $3 ${scale_pulay}  1 1>out_K${i}.o 2>err_K${i}.o & # run background
 	echo "  calculating for K${i}..., pid = $!, counter = ${counter_for_parallel_calc}"
     counter_for_parallel_calc=`expr ${counter_for_parallel_calc} + 1`
 
@@ -193,10 +193,10 @@ done
 
 echo "done."
 
-python $(which energyfn.py)  > pip0_fn.d
+python $BASEDIR/energyfn.py  > pip0_fn.d
 
 if [ $ntot -gt 0 ]; then
-    python $(which force.py)  > forces_fn.dat
+    python $BASEDIR/force.py  > forces_fn.dat
 fi
 
 cd $root_dir

diff --git a/bin/forcevmc_kpoints.sh b/bin/forcevmc_kpoints.sh
@@ -24,6 +24,8 @@
 
 start_time=`date +%s`
 
+BASEDIR=$(dirname "$0")
+
 awk ' NR == 1 {print $7}' parminimized.d  > c1val
 read nvar < c1val
 awk ' NR == 1 {print $8}' parminimized.d  > c1val
@@ -90,7 +92,7 @@ touch forces_vmc.dat
 
 for i in `seq 1 $nkps`
 do
-    forcevmc.sh $1 $2 ${scale_pulay} $i
+    $BASEDIR/forcevmc.sh $1 $2 ${scale_pulay} $i
 
     wkp=$(awk -v ind="${i}" ' NR == ind+2 {print $5} ' kp_info.dat)
     #echo " $i $wkp " >> prova
@@ -102,10 +104,10 @@ do
     fi
 done
 
-python $(which energy.py)  > pip0.d
+python $BASEDIR/energy.py > pip0.d
 
 if [ $ntot -gt 0 ]; then
-    python $(which force.py)  > forces_vmc.dat
+    python $BASEDIR/force.py > forces_vmc.dat
 fi
 
 end_time=`date +%s`

diff --git a/bin/forcevmc_kpoints_parallel.sh b/bin/forcevmc_kpoints_parallel.sh
@@ -142,7 +142,7 @@ do
 	touch forces_vmc.dat
 
 	# calc forces
-    forcevmc.sh $1 $2 ${scale_pulay} 1 1>out_K${i}.o 2>err_K${i}.o & # run background
+    ${BASEDIR}/forcevmc.sh $1 $2 ${scale_pulay} 1 1>out_K${i}.o 2>err_K${i}.o & # run background
 	echo "  calculating for K${i}..., pid = $!, counter = ${counter_for_parallel_calc}"
         counter_for_parallel_calc=`expr ${counter_for_parallel_calc} + 1`
 
@@ -184,10 +184,10 @@ done
 
 echo "done."
 
-python $(which energy.py)  > pip0.d
+python ${BASEDIR}/energy.py  > pip0.d
 
 if [ $ntot -gt 0 ]; then
-	python $(which force.py)  > forces_vmc.dat
+	python ${BASEDIR}/force.py  > forces_vmc.dat
 fi
 
 cd $root_dir