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fix bug
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@shahramyalameha
shahramyalameha committed May 16, 2022
1 parent eac277a commit 33e089d
Showing 1 changed file with 59 additions and 34 deletions.
93 changes: 59 additions & 34 deletions soc/Eatools_main.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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"
Expand All @@ -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
Expand Down Expand Up @@ -552,6 +553,8 @@ PROGRAM AAEP_main
IF (ewp== 0) THEN
Goto 665
ENDIF
ELSE
WRITE(99,*) " > Calculate elastic wave properties: Off"
ENDIF
ENDIF

Expand Down Expand Up @@ -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

Expand Down Expand Up @@ -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(*,*)''
Expand Down

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