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v 1.6.6
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@shahramyalameha
shahramyalameha committed Jul 4, 2021
1 parent 8fbc0b5 commit 3e9a7ec
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Showing 3 changed files with 74 additions and 15 deletions.
16 changes: 10 additions & 6 deletions soc/Eatools_dutester.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -35,15 +35,19 @@ SUBROUTINE ductiletester_PR(nuh,bdout)
END SUBROUTINE ductiletester_PR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE coval_metal_Pc(Pc,Cov_met)
CHARACTER(LEN=22) :: Cov_met
CHARACTER(LEN=5) :: Cov_met
DOUBLE PRECISION :: Pc
IF (Pc < 0.0 ) then
Cov_met= "Covalent-like bonding"
IF (Pc == 0.0D0 ) then
Cov_met= " - "
ELsE
IF (Pc < 0.0D0) then
Cov_met= "ClB"
ELSE
IF (Pc> 0 ) then
Cov_met= "Metallic-like bonding"
IF (Pc> 0.0D0 ) then
Cov_met= "MlB"
ENDIF
ENDIF
ENDIF
ENDIF
END SUBROUTINE coval_metal_Pc
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE bond_stretching_bending (kel, st_ben)
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69 changes: 62 additions & 7 deletions soc/Eatools_proelast.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -61,9 +61,15 @@ SUBROUTINE proelast()
H_5_v,&
inv_kgv,&
inv_kgr,&
inv_kgh
inv_kgh,&
Pc_hex_a,&
Pc_hex_c,&
Pc_orth_a,&
Pc_orth_b,&
Pc_orth_c
CHARACTER(LEN=10) :: bdout1,bdout2
CHARACTER(LEN=31) :: Cov_met,st_ben
CHARACTER(LEN=31) :: st_ben
CHARACTER(LEN=5) :: Cov_met,Cov_met_aa,Cov_met_c,Cov_met_oa,Cov_met_ob,Cov_met_oc
DOUBLE PRECISION, DIMENSION(6,6) ::C=0D0,S=0D0
INTEGER::i,j
OPEN(44,FILE="Cij.dat",status='old') ! read cij data inpout
Expand Down Expand Up @@ -138,7 +144,12 @@ SUBROUTINE proelast()
mv = kv + (4d0*gv/3d0)
mr = kr + (4d0*gr/3d0)
mh = (mv + mr)/2d0
Pc = C(1,1)- C(4,4)
Pc = C(1,1) - C(4,4)
Pc_hex_a = C(1,3) - C(4,4)
Pc_hex_c = C(1,2) - C(6,6)
Pc_orth_a = C(2,3) - C(4,4)
Pc_orth_b = C(1,3) - C(5,5)
Pc_orth_c = C(1,2) - C(6,6)
La1v = ( nuv * Ev )/ ( ( 1d0 + nuv )*( 1 - 2d0 * nuv ) )
La1r = ( nur * Er )/ ( ( 1d0 + nur )*( 1 - 2d0 * nur ) )
La1h = ( nuh * Eh )/ ( ( 1d0 + nuh )*( 1 - 2d0 * nuh ) )
Expand All @@ -159,7 +170,6 @@ SUBROUTINE proelast()

CALL ductiletester_KG(kgh,bdout1)
CALL ductiletester_PR(nuh,bdout2)
Call coval_metal_Pc(Pc,Cov_met)
CALL bond_stretching_bending (kel, st_ben)

WRITE(*,*)'============================================================='
Expand Down Expand Up @@ -256,18 +266,63 @@ SUBROUTINE proelast()
Ac = (gv-gr)/(gv+gr)
WRITE(*,'(a,3F10.4)')' > Universal anisotropy index (AU) :', au
WRITE(*,'(a,3F10.4)')' > Log-Euclidean anisotropy parameter (AL):',al
WRITE(*,'(a,3F10.4)')' > Chung-Buessem Anisotropy Index (Ac) :',ac
WRITE(*,'(a,F10.4,a,a,a)')' > Cauchy pressure(GPa) (Pc) : ',Pc,' <--( ',Cov_met,')'
WRITE(*,'(a,3F10.4)')' > Chung-Buessem Anisotropy Index (Ac) :',ac
WRITE(*,'(a,F10.4,a,a,a)')' > Kleinman parameter : ',kel,' <--( ',st_ben,')'
WRITE(*,*)'----------------------------------------------------------'
WRITE(*,'(a)')' ---> Cauchy pressure(GPa) <--- '
WRITE(*,*)'----------------------------------------------------------'
Call coval_metal_Pc(Pc,Cov_met)
WRITE(*,'(a,F8.2,a,a,a)')' Cubic : (PC_a) =(',Pc,') <--( ',Cov_met,')'
Call coval_metal_Pc(Pc_hex_a,Cov_met)
Cov_met_aa=Cov_met

Call coval_metal_Pc(Pc_hex_c,Cov_met)
Cov_met_c=Cov_met
WRITE(*,'(a,F8.2,F8.2,a,a,a,a)')' Hexagonal : (PC_a,PC_c) =(',Pc_hex_a,Pc_hex_c,') <--( ',Cov_met_aa ,Cov_met_c,')'
WRITE(*,'(a,F8.2,F8.2,a,a,a,a)')' Trigonal : (PC_a,PC_c) =(',Pc_hex_a,Pc_hex_c,') <--( ',Cov_met_aa ,Cov_met_c,')'
WRITE(*,'(a,F8.2,F8.2,a,a,a,a)')' Tetragonal : (PC_a,PC_c) =(',Pc_hex_a,Pc_hex_c,') <--( ',Cov_met_aa ,Cov_met_c,')'
Call coval_metal_Pc(Pc_orth_a,Cov_met)
Cov_met_oa=Cov_met
Call coval_metal_Pc(Pc_orth_b,Cov_met)
Cov_met_ob=Cov_met
Call coval_metal_Pc(Pc_orth_c,Cov_met)
Cov_met_oc=Cov_met
WRITE(*,'(a,3F8.2,a,3a,a)')' Orthorhombic: (PC_a,PC_b,PC_c) =(',Pc_orth_a,Pc_orth_b,Pc_orth_c,') <--( ',Cov_met_oa,Cov_met_ob,Cov_met_oc,')'
WRITE(*,*)'=========================================================='
WRITE(*,"(a)")'> CLB: Covalent-like bonding'
WRITE(*,"(a)")'> MLB: Metallic-like bonding'
WRITE(*,*)''

!REfs of Cauchy pressure:
!Journal of Physics and Chemistry of Solids 138 (2020) 109253
!Materials Today Communications 26 (2021) 101991
WRITE(99,'(a,3F10.4)')' > Universal anisotropy index (AU) :', au
WRITE(99,'(a,3F10.4)')' > Log-Euclidean anisotropy parameter (AL):',al
WRITE(99,'(a,3F10.4)')' > Chung-Buessem Anisotropy Index (Ac) :',ac
WRITE(99,'(a,F10.4,a,a21,a)')' > Cauchy pressure(GPa) (Pc) : ',Pc,' <--( ',Cov_met,')'
WRITE(99,'(a,F10.4,a,a,a)')' > Kleinman parameter : ',kel,' <--( ',st_ben,')'
WRITE(99,*)'----------------------------------------------------------'
WRITE(99,'(a)')' ---> Cauchy pressure(GPa) <--- '
WRITE(99,*)'----------------------------------------------------------'
Call coval_metal_Pc(Pc,Cov_met)
WRITE(99,'(a,F8.2,a,a,a)')' Cubic : (PC_a) =(',Pc,') <--( ',Cov_met,')'
Call coval_metal_Pc(Pc_hex_a,Cov_met)
Cov_met_aa=Cov_met

Call coval_metal_Pc(Pc_hex_c,Cov_met)
Cov_met_c=Cov_met
WRITE(99,'(a,F8.2,F8.2,a,a,a,a)')' Hexagonal : (PC_a,PC_c) =(',Pc_hex_a,Pc_hex_c,') <--( ',Cov_met_aa ,Cov_met_c,')'
WRITE(99,'(a,F8.2,F8.2,a,a,a,a)')' Trigonal : (PC_a,PC_c) =(',Pc_hex_a,Pc_hex_c,') <--( ',Cov_met_aa ,Cov_met_c,')'
WRITE(99,'(a,F8.2,F8.2,a,a,a,a)')' Tetragonal : (PC_a,PC_c) =(',Pc_hex_a,Pc_hex_c,') <--( ',Cov_met_aa ,Cov_met_c,')'
Call coval_metal_Pc(Pc_orth_a,Cov_met)
Cov_met_oa=Cov_met
Call coval_metal_Pc(Pc_orth_b,Cov_met)
Cov_met_ob=Cov_met
Call coval_metal_Pc(Pc_orth_c,Cov_met)
Cov_met_oc=Cov_met
WRITE(99,'(a,3F8.2,a,3a,a)')' Orthorhombic: (PC_a,PC_b,PC_c) =(',Pc_orth_a,Pc_orth_b,Pc_orth_c,') <--( ',Cov_met_oa,Cov_met_ob,Cov_met_oc,')'
WRITE(99,*)'=========================================================='
WRITE(99,"(a)")'> CLB: Covalent-like bonding'
WRITE(99,"(a)")'> MLB: Metallic-like bonding'
WRITE(99,*)''

END SUBROUTINE
Expand Down
4 changes: 2 additions & 2 deletions soc/Eatools_welc.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@ SUBROUTINE WELCOME()
WRITE(*,'(a)')" |______||_| \__,_||_| \___/ \___/ |_||___/ "
WRITE(*,'(a)')" 45 6C 41 74 6F 6F 6C 73 "
WRITE(*,'(a)')'========= Shahram Yalameha (c) 2018 ==========='
WRITE(*,'(a)')' v1.6.5 '
WRITE(*,'(a)')' v1.6.6 '
WRITE(*,'(a)')' From '
WRITE(*,'(a)')' Elastic Tools Project '
WRITE(*,*)' '
Expand All @@ -36,7 +36,7 @@ SUBROUTINE WELCOME()
WRITE(99,'(a)')" |______||_| \__,_||_| \___/ \___/ |_||___/ "
WRITE(99,'(a)')" 45 6C 41 74 6F 6F 6C 73 "
WRITE(99,'(a)')'========= Shahram Yalameha (c) 2018 ==========='
WRITE(99,'(a)')' v1.6.4 '
WRITE(99,'(a)')' v1.6.6 '
WRITE(99,'(a)')' From '
WRITE(99,'(a)')' Elastic Tools Project '
WRITE(99,*)' '
Expand Down

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