################################################################# # This is the only section that usually needs to be modified # # Set parameters: # ATOM = chemical symbol of atom # CFG = atomic or ionic configuration used for generation # CFT = atomic or ionic configuration used for testing ATOM= Zr CFG= ref CFT1= 1 CFT2= 2 CFT3= 3 ################################################################# # # Standard operation: # # 1. make Generate pseudopotential # 2. Optionally, inspect potential: see below # 3. make install Install pseudopotential file in target directory # 4. make clean Clean up # # To inspect the potential after it is generated: # # 2a. View the file *ps*out # 2b. make test # 2c. View the file *test*out # # For other options, see below # ################################################################# # This should be root directory of a7.3.3 package: ROOT= ../../.. PROG= ${ROOT}/Bin/runatom.x POT= ${ROOT}/Pot AEG= ${ATOM}_ae_${CFG} AET1= ${ATOM}_ae_${CFT1} AET2= ${ATOM}_ae_${CFT2} AET3= ${ATOM}_ae_${CFT3} PSP= ${ATOM}_ps TST1= ${ATOM}_test_${CFT1} TST2= ${ATOM}_test_${CFT2} TST3= ${ATOM}_test_${CFT3} default: pseudo #--------------------------------------------------------------- # run all-electron calculations #--------------------------------------------------------------- ae: ae_ground ae_test ae_ground: ${AEG}.ae ae_test: ${AET1}.ae ${AET2}.ae ${AET3}.ae ${AEG}.ae: ${AEG}.adat ${PROG} ${AEG}.adat ${AEG}.out ${AEG}.ae ${AEG}.atwf ${AEG}.logd dummy ${AET1}.ae: ${AET1}.adat ${PROG} ${AET1}.adat ${AET1}.out ${AET1}.ae ${AET1}.atwf ${AET1}.logd dummy ${AET2}.ae: ${AET2}.adat ${PROG} ${AET2}.adat ${AET2}.out ${AET2}.ae ${AET2}.atwf ${AET2}.logd dummy ${AET3}.ae: ${AET3}.adat ${PROG} ${AET3}.adat ${AET3}.out ${AET3}.ae ${AET3}.atwf ${AET3}.logd dummy #--------------------------------------------------------------- # generate pseudopotential #--------------------------------------------------------------- pseudo: ${PSP}.uspp ${PSP}.uspp: ${PSP}.adat ${AEG}.ae ${PROG} ${PSP}.adat ${PSP}.out ${AEG}.ae ${PSP}.atwf ${PSP}.logd ${PSP}.uspp #--------------------------------------------------------------- # test pseudopotential in test configuration #--------------------------------------------------------------- test: ${TST1}.out ${TST2}.out ${TST3}.out ${TST1}.out: ${TST1}.adat ${AET1}.ae ${PSP}.uspp ${PROG} ${TST1}.adat ${TST1}.out ${AET1}.ae ${TST1}.atwf ${TST1}.logd ${PSP}.uspp ${TST2}.out: ${TST2}.adat ${AET2}.ae ${PSP}.uspp ${PROG} ${TST2}.adat ${TST2}.out ${AET2}.ae ${TST2}.atwf ${TST2}.logd ${PSP}.uspp ${TST3}.out: ${TST3}.adat ${AET3}.ae ${PSP}.uspp ${PROG} ${TST3}.adat ${TST3}.out ${AET3}.ae ${TST3}.atwf ${TST3}.logd ${PSP}.uspp #--------------------------------------------------------------- # install pseudopotential in target directory #--------------------------------------------------------------- install: cp ${PSP}.uspp ${POT}/`basename \`pwd\``.uspp - cp README ${POT}/`basename \`pwd\``.readme echo Installed to ${POT}/`basename \`pwd\``.uspp # The above should have the effect of storing the potential # as ${POT}/NAME.uspp where NAME is the last segment of the # pathname of the current directory. #--------------------------------------------------------------- # clean up #--------------------------------------------------------------- clean: - rm *.out *.ae *.atwf *.logd *.uspp # to clean up only pseudo outputs, but preserve results of AE runs: psclean: - rm *_ps.out *_ps.atwf *_ps.logd *.uspp - rm *_test_*.out *_test_*.atwf *_test_*.logd