mirror of https://gitlab.com/QEF/q-e.git
49 lines
1.7 KiB
Plaintext
Executable File
49 lines
1.7 KiB
Plaintext
Executable File
#############################################################################
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#
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# Copy appropriate tetrahedra file to ttrinp
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#
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case $ibrav in
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0) echo "You should know about the symmetry of a system you study"
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exit ;;
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1) cp $QHA_DIR/tetrahedra/ttrinp_sc ./ttrinp ;;
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2) cp $QHA_DIR/tetrahedra/ttrinp_fcc ./ttrinp ;;
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3) cp $QHA_DIR/tetrahedra/ttrinp_bcc ./ttrinp ;;
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4) c2a1=`head -1 $FC_file | cut -c 36-44`
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c2a=`echo "scale=8;$c2a1/2" | bc -l`
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sed 's/X/'$c2a'/g' $QHA_DIR/tetrahedra/ttrinp_hcp > ./ttrinp ;;
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5) echo "Trigonal R: not implemented yet"
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exit ;;
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6) c2a1=`head -1 $FC_file | cut -c 36-44`
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c2a=`echo "scale=8;$c2a1/2" | bc -l`
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echo $c2a
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sed 's/X/'$c2a'/g' $QHA_DIR/tetrahedra/ttrinp_stetra > ./ttrinp ;;
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7) echo "Running script instruction:"
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echo "See instructions in $QHA_DIR/tetrahedra/ttrinp_bct file to setup tetrahedra vertecies for c/a<1"
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echo "Then comment exit line by #"
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echo "And uncomment the next line"
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exit;;
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# cp $QHA_DIR/tetrahedra/ttrinp_bct ./ttrinp ;;
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8) b2a1=`head -1 $FC_file | cut -c 25-33`
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c2a1=`head -1 $FC_file | cut -c 36-44`
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b2a=`echo "scale=8;$b2a1/2" |bc -l`
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c2a=`echo "scale=8;$c2a1/2" |bc -l`
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sed 's/YY/'$b2a'/g' $QHA_DIR/tetrahedra/ttrinp_ortho_simple > ttrinp1
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sed 's/ZZ/'$c2a'/g' ttrinp1 > ./ttrinp
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rm -f ttrinp1;;
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9) echo "Orthorhombic base centered: not implemented yet"
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exit ;;
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10) echo "Orthorhombic face centered: not implemented yet"
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exit ;;
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11) echo "Orthorhombic body centered: not implemented yet"
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exit ;;
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12) echo "Monoclinic P: not implemented yet"
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exit ;;
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13) echo "Monoclinic base centered: not implemented yet"
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exit ;;
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14) echo "Triclinic: not implemented yet"
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exit ;;
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esac
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