diff --git a/soc/Eatools_main.f90 b/soc/Eatools_main.f90 index 5462471..52b90cb 100644 --- a/soc/Eatools_main.f90 +++ b/soc/Eatools_main.f90 @@ -486,13 +486,14 @@ PROGRAM AAEP_main goto 5501 ENDIF IF(input_ewp == "N" .or. input_mtc == "N") THEN !=== !v1.7.3 - WRITE(99,*) "Calculate elastic wave properties: On" + IF (Ncod .eq. 1 .OR. Ncod .eq. 2 .OR. Ncod .eq. 3 .OR. Ncod .eq. 4 .OR. Ncod .eq. 5 .OR. Ncod .eq. 6 .OR. Ncod .eq. 7) THEN WRITE(*,*)" > Do you want to calculate elastic wave properties? (Y/n):" !> select code for calculate of phase and group velocities READ(*,*) yn_veloc CALL SYSTEM('clear') IF (yn_veloc == 'Y' .or. yn_veloc == 'y') THEN + WRITE(99,*) " > Calculate elastic wave properties: On" WRITE(*,*)" > Select the desired option:" CALL SYSTEM('tput setaf 63;tput bold; echo "================================================================";tput sgr0') WRITE(*,"(a)")" Phase, group and PFA without Min. thermal conductivity-----=> 1" @@ -502,7 +503,7 @@ PROGRAM AAEP_main Read(*,*) ewp !####################################################################### IF (ewp == 1) THEN - WRITE(99,*) "Calculate Min. thermal conductivity: Off" + WRITE(99,*) " > Calculate Min. thermal conductivity: On" WRITE(*,*)"Density of Compound (kg/m^3):" WRITE(*,*)"Note: IF you don't know, enter 0" READ(*,*) density @@ -552,6 +553,8 @@ PROGRAM AAEP_main IF (ewp== 0) THEN Goto 665 ENDIF + ELSE + WRITE(99,*) " > Calculate elastic wave properties: Off" ENDIF ENDIF @@ -1167,35 +1170,57 @@ PROGRAM AAEP_main v23=vec(2)*vec(3) ; v33=vec(3)*vec(3) BB=( S(1,1)+S(1,2)+S(1,3) )*v11& - +( S(1,6)+S(2,6)+S(3,6) )*v12& - +( S(1,5)+S(2,5)+S(3,5) )*v13& - +( S(1,2)+S(2,2)+S(2,3) )*v22& - +( S(1,4)+S(2,4)+S(3,4) )*v23& - +( S(1,3)+S(2,3)+S(3,3) )*v33 + +( S(1,6)+S(2,6)+S(3,6) )*v12& + +( S(1,5)+S(2,5)+S(3,5) )*v13& + +( S(1,2)+S(2,2)+S(2,3) )*v22& + +( S(1,4)+S(2,4)+S(3,4) )*v23& + +( S(1,3)+S(2,3)+S(3,3) )*v33 BINver=1D0/BB Maxbulk = BINver Minbulk = BINver !! - SS=v11*v11*S(1,1)& - +2*v12*v12*S(1,2)& - +2*v13*v13*S(1,3)& - +2*v12*v13*S(1,4)& - +2*v11*v13*S(1,5)& + SS=v11*v11*S(1,1) & + +2*v12*v12*S(1,2) & + +2*v13*v13*S(1,3) & + +2*v12*v13*S(1,4) & + +2*v11*v13*S(1,5) & +2*v11*v12*S(1,6)+ v22*v22*S(2,2)& - +2*v23*v23*S(2,3)& - +2*v22*v23*S(2,4)& - +2*v12*v23*S(2,5)& + +2*v23*v23*S(2,3) & + +2*v22*v23*S(2,4) & + +2*v12*v23*S(2,5) & +2*v12*v22*S(2,6)+ v33*v33*S(3,3)& - +2*v23*v33*S(3,4)& - +2*v13*v33*S(3,5)& + +2*v23*v33*S(3,4) & + +2*v13*v33*S(3,5) & +2*v13*v23*S(3,6)+ v23*v23*S(4,4)& - +2*v13*v23*S(4,5)& + +2*v13*v23*S(4,5) & +2*v12*v23*S(4,6)+ v13*v13*S(5,5)& +2*v12*v13*S(5,6)+ v12*v12*S(6,6) SINver=1.0_dp/SS !Young CALL CShear(G_min,G_max,G_Ave,phi,theta,v11,v12,v13,v22,v23,v33,a6666,sheainvar) + !==================================================== bulk method 3 v1.7.3 + CALL bulk_method(Pratio, sheainvar*1000D0, bulk_m2) + + ! Max_bulkm2 = bulk_m2 + Min_bulkm2 = bulk_m2 + + !WRITE(*,*) bulk_m2 + IF (bulk_m2 .GE. Max_bulkm2)THEN + Max_bulkm2 = bulk_m2 + Maxbulkm2_theta = theta + Maxbulkm2_phi = phi + ! WRITE(*,*) Max_bulkm2 + ENDIF + + IF (bulk_m2 .LE. Min_bulkm2)THEN + Min_bulkm2 = bulk_m2 + Minbulkm2_theta = theta + Minbulkm2_phi = phi + !WRITE(*,*) Min_bulkm2 + ENDIF + +!==================================================== bulk method 3 v1.7.3 CALL CHardness(BINver,SINver,sheainvar,hardvar) - !WRITE(*,*)hardvar + ! WRITE(*,*)hardvar Ha_max2 = hardvar Ha_min2 = hardvar @@ -1813,21 +1838,21 @@ PROGRAM AAEP_main WRITE (*,*) "==================================================" CALL SYSTEM('sleep 0.5') !$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ - !WRITE(*,*)'' - ! CALL anisotropy(Max_bulkm2,Min_bulkm2, Ax(1)) -! CALL SYSTEM('tput setaf 126;tput bold; echo " ==================================================> Bulk Modulus method 2 (Experimental)";tput sgr0') -! CALL SYSTEM('tput setaf 126;tput bold; echo " Max(GPa/100) Min(GPa/100) Anisotropy"') -! WRITE (*,'(2xF11.2,a,1xF11.2,a,2xF6.2)') Max_bulkm2/100.d0," ",Min_bulkm2/100.d0," ",Ax(1) -! CALL angl2cart(Maxbulkm2_theta,Maxbulkm2_phi, vec(1), vec(2),vec(3)) -! CALL angl2cart(Minbulkm2_theta,Minbulkm2_phi, vec1(1),vec1(2),vec1(3)) -! WRITE(*,*)"------------------------------------------" -! WRITE (*,*) " Theta Phi"," Theta Phi" -! WRITE (*,'(1x2F6.1,11x2F6.1)') (Maxbulkm2_theta*180.0D0)/PI,(Maxbulkm2_phi*180.0D0)/PI,(Minbulkm2_theta*180.0D0)/PI,(Minbulkm2_phi*180.0D0)/PI -! WRITE(*,*)"------------------------------------------" -! WRITE (*,*) " x y z"," x y z" -! WRITE (*,'(1x3F6.2,3x3F6.2)') vec(1),vec(2),vec(3),vec1(1),vec1(2),vec1(3) -! WRITE (*,*) "==================================================" -! CALL SYSTEM('sleep 0.5') + WRITE(*,*)'' + CALL anisotropy(Max_bulkm2,Min_bulkm2, Ax(1)) + CALL SYSTEM('tput setaf 126;tput bold; echo " ==================================================> Bulk Modulus method 2 (Experimental)";tput sgr0') + CALL SYSTEM('tput setaf 126;tput bold; echo " Max(GPa/100) Min(GPa/100) Anisotropy"') + WRITE (*,'(2xF11.2,a,1xF11.2,a,2xF6.2)') Max_bulkm2/100.d0," ",Min_bulkm2/100.d0," ",Ax(1) + CALL angl2cart(Maxbulkm2_theta,Maxbulkm2_phi, vec(1), vec(2),vec(3)) + CALL angl2cart(Minbulkm2_theta,Minbulkm2_phi, vec1(1),vec1(2),vec1(3)) + WRITE(*,*)"------------------------------------------" + WRITE (*,*) " Theta Phi"," Theta Phi" + WRITE (*,'(1x2F6.1,11x2F6.1)') (Maxbulkm2_theta*180.0D0)/PI,(Maxbulkm2_phi*180.0D0)/PI,(Minbulkm2_theta*180.0D0)/PI,(Minbulkm2_phi*180.0D0)/PI + WRITE(*,*)"------------------------------------------" + WRITE (*,*) " x y z"," x y z" + WRITE (*,'(1x3F6.2,3x3F6.2)') vec(1),vec(2),vec(3),vec1(1),vec1(2),vec1(3) + WRITE (*,*) "==================================================" + CALL SYSTEM('sleep 0.5') !$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF (yn_veloc=='Y' .or. yn_veloc=='y') THEN WRITE(*,*)''