SUBROUTINE repnames (irrep, group, repname) USE FileUnits_Module IMPLICIT NONE INTEGER :: irrep CHARACTER(LEN=3) :: group, repname IF(group=='C1 ')THEN IF(irrep==1)THEN repname = 'Axx' ELSE WRITE(Out_Unit, * ) 'irrep not correct: irrep=', irrep ENDIF ELSEIF (group=='C2 ')THEN IF(irrep==1)THEN repname = 'Axx' ELSEIF (irrep==2)THEN repname = 'Bxx' ELSE WRITE(Out_Unit, * ) 'irrep not correct: irrep=', irrep ENDIF ELSEIF (group=='C1v')THEN IF(irrep==1)THEN repname = 'A1x' ELSEIF (irrep==2)THEN repname = 'A2x' ELSE WRITE(Out_Unit, * ) 'irrep not correct: irrep=', irrep ENDIF ELSEIF (group=='C2v')THEN IF(irrep==1)THEN repname = 'A1x' ELSEIF (irrep==2)THEN repname = 'A2x' ELSEIF (irrep==3)THEN repname = 'B1x' ELSEIF (irrep==4)THEN repname = 'B2x' ELSE WRITE(Out_Unit, * ) 'irrep not correct: irrep=', irrep ENDIF ELSEIF (group=='C3 ')THEN IF(irrep==1)THEN repname = 'Axx' ELSEIF (irrep==2)THEN repname = 'Exa' ELSEIF (irrep==3)THEN repname = 'Exb' ELSE WRITE(Out_Unit, * ) 'irrep not correct: irrep=', irrep ENDIF ELSEIF (group=='C3v')THEN IF(irrep==1)THEN repname = 'A1x' ELSEIF (irrep==2)THEN repname = 'A2x' ELSEIF (irrep==3)THEN repname = 'Exa' ELSEIF (irrep==4)THEN repname = 'Exb' ELSE WRITE(Out_Unit, * ) 'irrep not correct: irrep=', irrep ENDIF ELSEIF (group=='C6 ')THEN IF(irrep==1)THEN repname = 'Axx' ELSEIF (irrep==2)THEN repname = 'Bxx' ELSEIF (irrep==3)THEN repname = 'E1a' ELSEIF (irrep==4)THEN repname = 'E1b' ELSEIF (irrep==5)THEN repname = 'E2a' ELSEIF (irrep==6)THEN repname = 'E2b' ELSE WRITE(Out_Unit, * ) 'irrep not correct: irrep=', irrep ENDIF ELSEIF (group=='C6v')THEN IF(irrep==1)THEN repname = 'A1x' ELSEIF (irrep==2)THEN repname = 'A2x' ELSEIF (irrep==3)THEN repname = 'B1x' ELSEIF (irrep==4)THEN repname = 'B2x' ELSEIF (irrep==5)THEN repname = 'E1a' ELSEIF (irrep==6)THEN repname = 'E1b' ELSEIF (irrep==7)THEN repname = 'E2a' ELSEIF (irrep==8)THEN repname = 'E2b' ELSE WRITE(Out_Unit, * ) 'irrep not correct: irrep=', irrep ENDIF ELSE WRITE(Out_Unit, * ) 'Incorret or no group: group=', group STOP 'symop' ENDIF RETURN ENDSUBROUTINE repnames