diff --git a/VERSION b/VERSION index 833374b44..d0ea2c5ae 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.0-160-g26f437b +v2.0.0-199-gaae41e0 diff --git a/examples/.gitignore b/examples/.gitignore new file mode 100644 index 000000000..2267a072b --- /dev/null +++ b/examples/.gitignore @@ -0,0 +1 @@ +postProc diff --git a/src/lattice.f90 b/src/lattice.f90 index 05a123125..4ba915688 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -17,14 +17,8 @@ module lattice LATTICE_maxNslipFamily = 13_pInt, & !< max # of slip system families over lattice structures LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures LATTICE_maxNtransFamily = 2_pInt, & !< max # of transformation system families over lattice structures - LATTICE_maxNcleavageFamily = 3_pInt, & !< max # of transformation system families over lattice structures - LATTICE_maxNslip = 52_pInt, & !< max # of slip systems over lattice structures - LATTICE_maxNtwin = 24_pInt, & !< max # of twin systems over lattice structures - LATTICE_maxNinteraction = 182_pInt, & !< max # of interaction types (in hardening matrix part) - LATTICE_maxNnonSchmid = 6_pInt, & !< max # of non schmid contributions over lattice structures - LATTICE_maxNtrans = 12_pInt, & !< max # of transformations over lattice structures - LATTICE_maxNcleavage = 9_pInt !< max # of cleavage over lattice structures - + LATTICE_maxNcleavageFamily = 3_pInt !< max # of transformation system families over lattice structures + integer(pInt), allocatable, dimension(:,:), protected, public :: & lattice_NslipSystem, & !< total # of slip systems in each family lattice_NtwinSystem, & !< total # of twin systems in each family @@ -32,22 +26,22 @@ module lattice lattice_NcleavageSystem !< total # of transformation systems in each family integer(pInt), allocatable, dimension(:,:,:), protected, public :: & - lattice_interactionSlipSlip, & !< Slip--slip interaction type - lattice_interactionSlipTwin, & !< Slip--twin interaction type - lattice_interactionTwinSlip, & !< Twin--slip interaction type - lattice_interactionTwinTwin, & !< Twin--twin interaction type - lattice_interactionSlipTrans, & !< Slip--trans interaction type - lattice_interactionTransSlip, & !< Trans--slip interaction type + lattice_interactionSlipSlip, & !< Slip--slip interaction type + lattice_interactionSlipTwin, & !< Slip--twin interaction type + lattice_interactionTwinSlip, & !< Twin--slip interaction type + lattice_interactionTwinTwin, & !< Twin--twin interaction type + lattice_interactionSlipTrans, & !< Slip--trans interaction type + lattice_interactionTransSlip, & !< Trans--slip interaction type lattice_interactionTransTrans !< Trans--trans interaction type real(pReal), allocatable, dimension(:,:,:,:,:), protected, public :: & lattice_Sslip, & !< Schmid and non-Schmid matrices lattice_Scleavage !< Schmid matrices for cleavage systems - + real(pReal), allocatable, dimension(:,:,:,:), protected, public :: & lattice_Sslip_v, & !< Mandel notation of lattice_Sslip lattice_Scleavage_v !< Mandel notation of lattice_Scleavege - + real(pReal), allocatable, dimension(:,:,:), protected, public :: & lattice_sn, & !< normal direction of slip system lattice_sd, & !< slip direction of slip system @@ -80,26 +74,26 @@ module lattice lattice_NnonSchmid !< total # of non-Schmid contributions for each structure !-------------------------------------------------------------------------------------------------- -! fcc - integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & - LATTICE_fcc_NslipSystem = int([12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0],pInt) !< total # of slip systems per family for fcc - +! face centered cubic + integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & + LATTICE_fcc_NslipSystem = int([12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for fcc + integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & - LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< total # of twin systems per family for fcc + LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< # of twin systems per family for fcc integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_fcc_NtransSystem = int([12, 0],pInt) !< total # of transformation systems per family for fcc - + LATTICE_fcc_NtransSystem = int([12, 0],pInt) !< # of transformation systems per family for fcc + integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< total # of cleavage systems per family for fcc - + LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc + integer(pInt), parameter, private :: & - LATTICE_fcc_Nslip = 12_pInt, & ! sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc - LATTICE_fcc_Ntwin = 12_pInt, & ! sum(lattice_fcc_NtwinSystem) !< total # of twin systems for fcc + LATTICE_fcc_Nslip = 12_pInt, & !sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc + LATTICE_fcc_Ntwin = 12_pInt, & !sum(lattice_fcc_NtwinSystem), & !< total # of twin systems for fcc LATTICE_fcc_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for fcc - LATTICE_fcc_Ntrans = 12_pInt, & !< total # of transformations for fcc - LATTICE_fcc_Ncleavage = 7_pInt !< total # of cleavage systems for fcc - + LATTICE_fcc_Ntrans = 12_pInt, & !sum(lattice_fcc_NtransSystem), & !< total # of transformation systems for fcc + LATTICE_fcc_Ncleavage = 7_pInt !sum(lattice_fcc_NcleavageSystem) !< total # of cleavage systems for fcc + real(pReal), dimension(3+3,LATTICE_fcc_Nslip), parameter, private :: & LATTICE_fcc_systemSlip = reshape(real([& ! Slip direction Plane normal @@ -260,10 +254,10 @@ module lattice 2,2,2,2,2,2,2,2,2,1,1,1, & 2,2,2,2,2,2,2,2,2,1,1,1 & ],pInt),[LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans],order=[2,1]) !< Trans--trans interaction types for fcc - + real(pReal), dimension(LATTICE_fcc_Ntrans), parameter, private :: & LATTICE_fccTohex_shearTrans = sqrt(2.0_pReal)/4.0_pReal - + real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: & LATTICE_fccTobcc_systemTrans = reshape([& 0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3) @@ -293,7 +287,7 @@ module lattice 0, 0, 1, 1, 0, 0, 0, 1, 0, & 0, 0, 1, 1, 0, 0, 0, 1, 0, & 0, 0, 1, 1, 0, 0, 0, 1, 0, & - 0, 0, 1, 1, 0, 0, 0, 1, 0 & + 0, 0, 1, 1, 0, 0, 0, 1, 0 & ],pInt),[ 9_pInt, LATTICE_fcc_Ntrans]) real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: & @@ -312,9 +306,9 @@ module lattice 0.0, 0.0, 1.0, 45.0 & ],[ 4_pInt,LATTICE_fcc_Ntrans]) - real(pReal), dimension(LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans), parameter, private :: & ! Matrix for projection of shear from slip system to fault-band (twin) systems - LATTICE_fccTobcc_projectionTrans = reshape(real([& ! For ns = nt = nr - 0, 1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, & + real(pReal), dimension(LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans), parameter, private :: & ! Matrix for projection of shear from slip system to fault-band (twin) systems + LATTICE_fccTobcc_projectionTrans = reshape(real([& ! For ns = nt = nr + 0, 1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, & -1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, & 1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & 0, 0, 0, 0, 1,-1, 0, 0, 0, 0, 0, 0, & @@ -363,31 +357,31 @@ module lattice ],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Ncleavage]) !-------------------------------------------------------------------------------------------------- -! bcc +! body centered cubic integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & - LATTICE_bcc_NslipSystem = int([ 12, 12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], pInt) !< total # of slip systems per family for bcc - + LATTICE_bcc_NslipSystem = int([ 12, 12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], pInt) !< # of slip systems per family for bcc + integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & - LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< total # of twin systems per family for bcc + LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< # of twin systems per family for bcc integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_bcc_NtransSystem = int([0,0],pInt) !< total # of transformation systems per family for bcc + LATTICE_bcc_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for bcc integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< total # of cleavage systems per family for bcc - - integer(pInt), parameter, private :: & - LATTICE_bcc_Nslip = 24_pInt, & ! sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc - LATTICE_bcc_Ntwin = 12_pInt, & ! sum(lattice_bcc_NtwinSystem) !< total # of twin systems for bcc - LATTICE_bcc_NnonSchmid = 6_pInt, & !< # of non-Schmid contributions for bcc. 6 known non schmid contributions for BCC (A. Koester, A. Ma, A. Hartmaier 2012) - LATTICE_bcc_Ntrans = 0_pInt, & !< total # of transformations for bcc - LATTICE_bcc_Ncleavage = 9_pInt !< total # of cleavage systems for bcc + LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< # of cleavage systems per family for bcc + + integer(pInt), parameter, private :: & + LATTICE_bcc_Nslip = 24_pInt, & !sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc + LATTICE_bcc_Ntwin = 12_pInt, & !sum(lattice_bcc_NtwinSystem), & !< total # of twin systems for bcc + LATTICE_bcc_NnonSchmid = 6_pInt, & !< total # of non-Schmid contributions for bcc (A. Koester, A. Ma, A. Hartmaier 2012) + LATTICE_bcc_Ntrans = 0_pInt, & !sum(lattice_bcc_NtransSystem), & !< total # of transformation systems for bcc + LATTICE_bcc_Ncleavage = 9_pInt !sum(lattice_bcc_NcleavageSystem) !< total # of cleavage systems for bcc + - real(pReal), dimension(3+3,LATTICE_bcc_Nslip), parameter, private :: & LATTICE_bcc_systemSlip = reshape(real([& ! Slip direction Plane normal - ! Slip system <111>{110} + ! Slip system <111>{110} 1,-1, 1, 0, 1, 1, & -1,-1, 1, 0, 1, 1, & 1, 1, 1, 0,-1, 1, & @@ -462,7 +456,7 @@ module lattice integer(pInt), dimension(LATTICE_bcc_Nslip,LATTICE_bcc_Nslip), parameter, public :: & LATTICE_bcc_interactionSlipSlip = reshape(int( [& - 1,2,6,6,5,4,4,3,4,3,5,4, 6,6,4,3,3,4,6,6,4,3,6,6, & ! ---> slip + 1,2,6,6,5,4,4,3,4,3,5,4, 6,6,4,3,3,4,6,6,4,3,6,6, & ! ---> slip 2,1,6,6,4,3,5,4,5,4,4,3, 6,6,3,4,4,3,6,6,3,4,6,6, & ! | 6,6,1,2,4,5,3,4,4,5,3,4, 4,3,6,6,6,6,3,4,6,6,4,3, & ! | 6,6,2,1,3,4,4,5,3,4,4,5, 3,4,6,6,6,6,4,3,6,6,3,4, & ! v slip @@ -499,7 +493,7 @@ module lattice 3,3,3,2,2,3,3,3,3,2,3,3, & ! ---> twin 3,3,2,3,3,2,3,3,2,3,3,3, & ! | 3,2,3,3,3,3,2,3,3,3,3,2, & ! | - 2,3,3,3,3,3,3,2,3,3,2,3, & ! v slip + 2,3,3,3,3,3,3,2,3,3,2,3, & ! v slip 2,3,3,3,3,3,3,2,3,3,2,3, & 3,3,2,3,3,2,3,3,2,3,3,3, & 3,2,3,3,3,3,2,3,3,3,3,2, & @@ -561,25 +555,25 @@ module lattice ],pReal),[ 3_pInt + 3_pInt,LATTICE_bcc_Ncleavage]) !-------------------------------------------------------------------------------------------------- -! hex +! hexagonal integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & lattice_hex_NslipSystem = int([ 3, 3, 3, 6, 12, 6, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for hex - + integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & - lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex + lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_hex_NtransSystem = int([0,0],pInt) !< total # of transformation systems per family for hex - + LATTICE_hex_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for hex + integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< total # of cleavage systems per family for hex - - integer(pInt), parameter , private :: & - LATTICE_hex_Nslip = 33_pInt, & ! sum(lattice_hex_NslipSystem), !< total # of slip systems for hex - LATTICE_hex_Ntwin = 24_pInt, & ! sum(lattice_hex_NtwinSystem) !< total # of twin systems for hex - LATTICE_hex_NnonSchmid = 0_pInt, & !< # of non-Schmid contributions for hex - LATTICE_hex_Ntrans = 0_pInt, & !< total # of transformations for hex - LATTICE_hex_Ncleavage = 3_pInt !< total # of transformations for hex + LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for hex + + integer(pInt), parameter, private :: & + LATTICE_hex_Nslip = 33_pInt, & !sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex + LATTICE_hex_Ntwin = 24_pInt, & !sum(lattice_hex_NtwinSystem), & !< total # of twin systems for hex + LATTICE_hex_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for hex + LATTICE_hex_Ntrans = 0_pInt, & !sum(lattice_hex_NtransSystem), & !< total # of transformation systems for hex + LATTICE_hex_Ncleavage = 3_pInt !sum(lattice_hex_NcleavageSystem) !< total # of cleavage systems for hex real(pReal), dimension(4+4,LATTICE_hex_Nslip), parameter, private :: & LATTICE_hex_systemSlip = reshape(real([& @@ -616,7 +610,7 @@ module lattice 2, -1, -1, 3, -1, 0, 1, 1, & 1, -2, 1, 3, 0, 1, -1, 1, & -1, -1, 2, 3, 0, 1, -1, 1, & - ! pyramidal system: c+a slip <11.3>{-1-1.2} -- as for hexagonal ice (Castelnau et al. 1996, similar to twin system found below) + ! pyramidal system: c+a slip <11.3>{-1-1.2} -- as for hexagonal ice (Castelnau et al. 1996, similar to twin system found below) 2, -1, -1, 3, -2, 1, 1, 2, & ! sorted according to similar twin system -1, 2, -1, 3, 1, -2, 1, 2, & ! <11.3>{-1-1.2} shear = 2((c/a)^2-2)/(3 c/a) -1, -1, 2, 3, 1, 1, -2, 2, & @@ -655,7 +649,7 @@ module lattice -2, 1, 1, -3, -2, 1, 1, 2, & 1, -2, 1, -3, 1, -2, 1, 2, & 1, 1, -2, -3, 1, 1, -2, 2 & - ],pReal),[ 4_pInt + 4_pInt ,LATTICE_hex_Ntwin]) !< twin systems for hex, order follows Prof. Tom Bieler's scheme; but numbering in data was restarted from 1 + ],pReal),[ 4_pInt + 4_pInt ,LATTICE_hex_Ntwin]) !< twin systems for hex, order follows Prof. Tom Bieler's scheme; but numbering in data was restarted from 1 integer(pInt), dimension(LATTICE_hex_Ntwin), parameter, private :: & LATTICE_hex_shearTwin = reshape(int( [& ! indicator to formula further below @@ -684,7 +678,7 @@ module lattice 4, & 4 & ],pInt),[LATTICE_hex_Ntwin]) - + integer(pInt), dimension(LATTICE_hex_Nslip,LATTICE_hex_Nslip), parameter, public :: & LATTICE_hex_interactionSlipSlip = reshape(int( [& 1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! ---> slip @@ -724,10 +718,10 @@ module lattice 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,36,37,37,37, & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,36,37, & - 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 & + 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 & ! ],pInt),[LATTICE_hex_Nslip,LATTICE_hex_Nslip],order=[2,1]) !< Slip--slip interaction types for hex (onion peel naming scheme) - + integer(pInt), dimension(LATTICE_hex_Nslip,LATTICE_hex_Ntwin), parameter, public :: & LATTICE_hex_interactionSlipTwin = reshape(int( [& 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! --> twin @@ -735,7 +729,7 @@ module lattice 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! | ! v 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! slip - 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & + 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! 9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, & @@ -769,7 +763,7 @@ module lattice 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, & 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24 & ! - ],pInt),[LATTICE_hex_Nslip,LATTICE_hex_Ntwin],order=[2,1]) !< Slip--twin interaction types for hex (isotropic, 24 in total) + ],pInt),[LATTICE_hex_Nslip,LATTICE_hex_Ntwin],order=[2,1]) !< Slip--twin interaction types for hex (isotropic, 24 in total) integer(pInt), dimension(LATTICE_hex_Ntwin,LATTICE_hex_Nslip), parameter, public :: & LATTICE_hex_interactionTwinSlip = reshape(int( [& @@ -844,27 +838,26 @@ module lattice !-------------------------------------------------------------------------------------------------- -! bct +! body centered tetragonal integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & LATTICE_bct_NslipSystem = int([2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ],pInt) !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009 integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & - LATTICE_bct_NtwinSystem = int([0, 0, 0, 0], pInt) !< total # of twin systems per family for bct-example + LATTICE_bct_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for bct integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_bct_NtransSystem = int([0,0],pInt) !< total # of transformation systems per family for bct + LATTICE_bct_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for bct integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< total # of cleavage systems per family for bct - - - integer(pInt), parameter , private :: & - LATTICE_bct_Nslip = 52_pInt, & ! sum(lattice_bct_NslipSystem), !< total # of slip systems for bct - LATTICE_bct_Ntwin = 0_pInt, & ! sum(lattice_bcc_NtwinSystem) !< total # of twin systems for bct - LATTICE_bct_NnonSchmid = 0_pInt, & !< # of non-Schmid contributions for bct - LATTICE_bct_Ntrans = 0_pInt, & !< total # of transformations for bct - LATTICE_bct_Ncleavage = 0_pInt !< total # of transformations for bct - + LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< # of cleavage systems per family for bct + + integer(pInt), parameter, private :: & + LATTICE_bct_Nslip = 52_pInt, & !sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct + LATTICE_bct_Ntwin = 0_pInt, & !sum(lattice_bct_NtwinSystem), & !< total # of twin systems for bct + LATTICE_bct_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for bct + LATTICE_bct_Ntrans = 0_pInt, & !sum(lattice_bct_NtransSystem), & !< total # of transformation systems for bct + LATTICE_bct_Ncleavage = 0_pInt !sum(lattice_bct_NcleavageSystem) !< total # of cleavage systems for bct + real(pReal), dimension(3+3,LATTICE_bct_Nslip), parameter, private :: & LATTICE_bct_systemSlip = reshape(real([& ! Slip direction Plane normal @@ -874,7 +867,7 @@ module lattice ! Slip family 2 {110)<001] 0, 0, 1, 1, 1, 0, & 0, 0, 1, -1, 1, 0, & - ! slip family 3 {100)<010] + ! slip family 3 {100)<010] 0, 1, 0, 1, 0, 0, & 1, 0, 0, 0, 1, 0, & ! Slip family 4 {110)<1-11]/2 @@ -885,54 +878,54 @@ module lattice ! Slip family 5 {110)<1-10] 1, -1, 0, 1, 1, 0, & 1, 1, 0, 1,-1, 0, & - ! Slip family 6 {100)<011] + ! Slip family 6 {100)<011] 0, 1, 1, 1, 0, 0, & 0,-1, 1, 1, 0, 0, & -1, 0, 1, 0, 1, 0, & - 1, 0, 1, 0, 1, 0, & - ! Slip family 7 {001)<010] + 1, 0, 1, 0, 1, 0, & + ! Slip family 7 {001)<010] 0, 1, 0, 0, 0, 1, & 1, 0, 0, 0, 0, 1, & - ! Slip family 8 {001)<110] + ! Slip family 8 {001)<110] 1, 1, 0, 0, 0, 1, & - -1, 1, 0, 0, 0, 1, & - ! Slip family 9 {011)<01-1] + -1, 1, 0, 0, 0, 1, & + ! Slip family 9 {011)<01-1] 0, 1,-1, 0, 1, 1, & 0,-1,-1, 0,-1, 1, & -1, 0,-1, -1, 0, 1, & - 1, 0,-1, 1, 0, 1, & - ! Slip family 10 {011)<1-11]/2 + 1, 0,-1, 1, 0, 1, & + ! Slip family 10 {011)<1-11]/2 1,-1, 1, 0, 1, 1, & 1, 1,-1, 0, 1, 1, & 1, 1, 1, 0, 1,-1, & - -1, 1, 1, 0, 1,-1, & + -1, 1, 1, 0, 1,-1, & 1,-1,-1, 1, 0, 1, & -1,-1, 1, 1, 0, 1, & 1, 1, 1, 1, 0,-1, & - 1,-1, 1, 1, 0,-1, & - ! Slip family 11 {011)<100] + 1,-1, 1, 1, 0,-1, & + ! Slip family 11 {011)<100] 1, 0, 0, 0, 1, 1, & 1, 0, 0, 0, 1,-1, & 0, 1, 0, 1, 0, 1, & - 0, 1, 0, 1, 0,-1, & - ! Slip family 12 {211)<01-1] + 0, 1, 0, 1, 0,-1, & + ! Slip family 12 {211)<01-1] 0, 1,-1, 2, 1, 1, & 0,-1,-1, 2,-1, 1, & 1, 0,-1, 1, 2, 1, & - -1, 0,-1, -1, 2, 1, & + -1, 0,-1, -1, 2, 1, & 0, 1,-1, -2, 1, 1, & 0,-1,-1, -2,-1, 1, & -1, 0,-1, -1,-2, 1, & - 1, 0,-1, 1,-2, 1, & - ! Slip family 13 {211)<-111]/2 + 1, 0,-1, 1,-2, 1, & + ! Slip family 13 {211)<-111]/2 -1, 1, 1, 2, 1, 1, & -1,-1, 1, 2,-1, 1, & 1,-1, 1, 1, 2, 1, & - -1,-1, 1, -1, 2, 1, & + -1,-1, 1, -1, 2, 1, & 1, 1, 1, -2, 1, 1, & 1,-1, 1, -2,-1, 1, & -1, 1, 1, -1,-2, 1, & - 1, 1, 1, 1,-2, 1 & + 1, 1, 1, 1,-2, 1 & ],pReal),[ 3_pInt + 3_pInt,LATTICE_bct_Nslip]) !< slip systems for bct sorted by Bieler integer(pInt), dimension(LATTICE_bct_Nslip,LATTICE_bct_Nslip), parameter, public :: & @@ -942,7 +935,7 @@ module lattice ! 6, 6, 4, 5, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, & 6, 6, 5, 4, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, & - ! + ! 12, 12, 11, 11, 9, 10, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, & 12, 12, 11, 11, 10, 9, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, & ! @@ -1002,15 +995,28 @@ module lattice 182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,169,170, & 182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,170,169 & - ],pInt),[lattice_bct_Nslip,lattice_bct_Nslip],order=[2,1]) + ],pInt),[lattice_bct_Nslip,lattice_bct_Nslip],order=[2,1]) !-------------------------------------------------------------------------------------------------- ! isotropic + integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & + LATTICE_iso_NslipSystem = int([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ],pInt) !< # of slip systems per family for iso + + integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & + LATTICE_iso_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for iso + + integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & + LATTICE_iso_NtransSystem = int([0, 0],pInt) !< # of transformation systems per family for iso + integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_iso_NcleavageSystem = int([3,0,0],pInt) !< total # of cleavage systems per family for isotropic - + LATTICE_iso_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for iso + integer(pInt), parameter, private :: & - LATTICE_iso_Ncleavage = 3_pInt !< total # of cleavage systems for bcc + LATTICE_iso_Nslip = 0_pInt, & !sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso + LATTICE_iso_Ntwin = 0_pInt, & !sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso + LATTICE_iso_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for iso + LATTICE_iso_Ntrans = 0_pInt, & !sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso + LATTICE_iso_Ncleavage = 3_pInt !sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: & LATTICE_iso_systemCleavage = reshape(real([& @@ -1022,11 +1028,24 @@ module lattice !-------------------------------------------------------------------------------------------------- ! orthorhombic + integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & + LATTICE_ortho_NslipSystem = int([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ],pInt) !< # of slip systems per family for ortho + + integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & + LATTICE_ortho_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for ortho + + integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & + LATTICE_ortho_NtransSystem = int([0, 0],pInt) !< # of transformation systems per family for ortho + integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< total # of cleavage systems per family for orthotropic - + LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< # of cleavage systems per family for ortho + integer(pInt), parameter, private :: & - LATTICE_ortho_Ncleavage = 3_pInt !< total # of cleavage systems for bcc + LATTICE_ortho_Nslip = 0_pInt, & !sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho + LATTICE_ortho_Ntwin = 0_pInt, & !sum(lattice_ortho_NtwinSystem), & !< total # of twin systems for ortho + LATTICE_ortho_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for ortho + LATTICE_ortho_Ntrans = 0_pInt, & !sum(lattice_ortho_NtransSystem), & !< total # of transformation systems for ortho + LATTICE_ortho_Ncleavage = 3_pInt !sum(lattice_ortho_NcleavageSystem) !< total # of cleavage systems for ortho real(pReal), dimension(3+3,LATTICE_ortho_Ncleavage), parameter, private :: & LATTICE_ortho_systemCleavage = reshape(real([& @@ -1036,7 +1055,27 @@ module lattice 1, 0, 0, 0, 0, 1 & ],pReal),[ 3_pInt + 3_pInt,LATTICE_ortho_Ncleavage]) - real(pReal), dimension(:,:,:), allocatable, public, protected :: & + integer(pInt), parameter, public :: & + LATTICE_maxNslip = 52_pInt, & + !LATTICE_maxNslip = maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip,\ + ! LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip]), & !< max # of slip systems over lattice structures + LATTICE_maxNtwin = 24_pInt, & + !LATTICE_maxNtwin = maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin,\ + ! LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures + LATTICE_maxNnonSchmid = 6_pInt, & + !LATTICE_maxNtwin = maxval([LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid,\ + ! LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid,\ + ! LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures + LATTICE_maxNtrans = 12_pInt, & + !LATTICE_maxNtrans = maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans,\ + ! LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]),&!< max # of transformation systems over lattice structures + LATTICE_maxNcleavage = 9_pInt, & + !LATTICE_maxNcleavage = maxval([LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage,\ + ! LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage,\ + ! LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]) !< max # of cleavage systems over lattice structures + LATTICE_maxNinteraction = 182_pInt !< max # of interaction types (in hardening matrix part) + + real(pReal), dimension(:,:,:), allocatable, public, protected :: & lattice_C66, lattice_trans_C66 real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: & lattice_C3333, lattice_trans_C3333 @@ -1083,7 +1122,7 @@ module lattice integer(pInt), dimension(2), parameter, private :: & - lattice_NsymOperations = [24_pInt,12_pInt] + lattice_NsymOperations = [24_pInt,12_pInt] real(pReal), dimension(4,36), parameter, private :: & lattice_symOperations = reshape([& @@ -1231,7 +1270,7 @@ subroutine lattice_init debug_levelBasic use numerics, only: & worldrank - + implicit none integer(pInt), parameter :: FILEUNIT = 200_pInt integer(pInt) :: Nphases @@ -1242,18 +1281,18 @@ subroutine lattice_init integer(pInt) :: section = 0_pInt,i real(pReal), dimension(:), allocatable :: & CoverA, & !!!!!!< c/a ratio for low symmetry type lattice - CoverA_trans, & !< c/a ratio for transformed hex type lattice + CoverA_trans, & !< c/a ratio for transformed hex type lattice a_fcc, & !< lattice parameter a for fcc austenite a_bcc !< lattice paramater a for bcc martensite - mainProcess: if (worldrank == 0) then + mainProcess: if (worldrank == 0) then write(6,'(/,a)') ' <<<+- lattice init -+>>>' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" endif mainProcess !-------------------------------------------------------------------------------------------------- -! consistency checks +! consistency checks (required since ifort 15.0 does not support sum/maxval in parameter definition) if (LATTICE_maxNslip /= maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip,LATTICE_bct_Nslip])) & call IO_error(0_pInt,ext_msg = 'LATTICE_maxNslip') @@ -1336,7 +1375,7 @@ subroutine lattice_init if (iand(debug_level(debug_lattice),debug_levelBasic) /= 0_pInt) then write(6,'(a16,1x,i5)') ' # phases:',Nphases endif - + allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID) allocate(trans_lattice_structure(Nphases),source = LATTICE_undefined_ID) allocate(lattice_C66(6,6,Nphases), source=0.0_pReal) @@ -1424,7 +1463,7 @@ subroutine lattice_init if (IO_isBlank(line)) cycle ! skip empty lines if (IO_getTag(line,'<','>') /= '') then ! stop at next part line = IO_read(fileUnit, .true.) ! reset IO_read - exit + exit endif if (IO_getTag(line,'[',']') /= '') then ! next section section = section + 1_pInt @@ -1578,7 +1617,7 @@ subroutine lattice_init end select endif enddo - + do i = 1_pInt,Nphases if ((CoverA(i) < 1.0_pReal .or. CoverA(i) > 2.0_pReal) & .and. lattice_structure(i) == LATTICE_hex_ID) call IO_error(131_pInt,el=i) ! checking physical significance of c/a @@ -1615,7 +1654,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) use IO, only: & IO_error, & IO_warning - + implicit none integer(pInt), intent(in) :: myPhase real(pReal), intent(in) :: & @@ -1652,7 +1691,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) lattice_C66(1:6,1:6,myPhase) = lattice_symmetrizeC66(lattice_structure(myPhase),& lattice_C66(1:6,1:6,myPhase)) - + lattice_mu(myPhase) = 0.2_pReal *( lattice_C66(1,1,myPhase) & - lattice_C66(1,2,myPhase) & + 3.0_pReal*lattice_C66(4,4,myPhase)) ! (C11iso-C12iso)/2 with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5 @@ -1698,7 +1737,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) lattice_trans_C66(1,3,myPhase) = c13bar lattice_trans_C66(3,3,myPhase) = c33bar lattice_trans_C66(4,4,myPhase) = c44bar - B - + lattice_trans_C66(1:6,1:6,myPhase) = lattice_symmetrizeC66(trans_lattice_structure(myPhase),& lattice_trans_C66(1:6,1:6,myPhase)) lattice_trans_mu(myPhase) = 0.2_pReal *( lattice_trans_C66(1,1,myPhase) & @@ -1735,7 +1774,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) lattice_hydrogenfluxDiffusion33(1:3,1:3,myPhase)) lattice_hydrogenfluxMobility33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),& lattice_hydrogenfluxMobility33(1:3,1:3,myPhase)) - + select case(lattice_structure(myPhase)) !-------------------------------------------------------------------------------------------------- ! fcc @@ -1747,7 +1786,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) do i = 1_pInt,myNslip ! assign slip system vectors sd(1:3,i) = lattice_fcc_systemSlip(1:3,i) sn(1:3,i) = lattice_fcc_systemSlip(4:6,i) - enddo + enddo do i = 1_pInt,myNtwin ! assign twin system vectors and shears td(1:3,i) = lattice_fcc_systemTwin(1:3,i) tn(1:3,i) = lattice_fcc_systemTwin(4:6,i) @@ -1757,11 +1796,11 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) cd(1:3,i) = lattice_fcc_systemCleavage(1:3,i)/norm2(lattice_fcc_systemCleavage(1:3,i)) cn(1:3,i) = lattice_fcc_systemCleavage(4:6,i)/norm2(lattice_fcc_systemCleavage(4:6,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) - enddo + enddo ! Phase transformation select case(trans_lattice_structure(myPhase)) - case (LATTICE_bcc_ID) ! fcc to bcc transformation + case (LATTICE_bcc_ID) ! fcc to bcc transformation do i = 1_pInt,myNtrans Rtr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation lattice_fccTobcc_systemTrans(4,i)*INRAD) @@ -1857,7 +1896,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) cd(1:3,i) = lattice_bcc_systemCleavage(1:3,i)/norm2(lattice_bcc_systemCleavage(1:3,i)) cn(1:3,i) = lattice_bcc_systemCleavage(4:6,i)/norm2(lattice_bcc_systemCleavage(4:6,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) - enddo + enddo lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_bcc_NslipSystem lattice_NtwinSystem(1:lattice_maxNtwinFamily,myPhase) = lattice_bcc_NtwinSystem lattice_NtransSystem(1:lattice_maxNtransFamily,myPhase) = lattice_bcc_NtransSystem @@ -1867,7 +1906,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) lattice_interactionSlipTwin(1:myNslip,1:myNtwin,myPhase) = lattice_bcc_interactionSlipTwin lattice_interactionTwinSlip(1:myNtwin,1:myNslip,myPhase) = lattice_bcc_interactionTwinSlip lattice_interactionTwinTwin(1:myNtwin,1:myNtwin,myPhase) = lattice_bcc_interactionTwinTwin - + !-------------------------------------------------------------------------------------------------- ! hex (including conversion from miller-bravais (a1=a2=a3=c) to miller (a, b, c) indices) case (LATTICE_hex_ID) @@ -1875,7 +1914,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) myNtwin = lattice_hex_Ntwin myNtrans = lattice_hex_Ntrans myNcleavage = lattice_hex_Ncleavage - do i = 1_pInt,myNslip ! assign slip system vectors + do i = 1_pInt,myNslip ! assign slip system vectors sd(1,i) = lattice_hex_systemSlip(1,i)*1.5_pReal ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)] sd(2,i) = (lattice_hex_systemSlip(1,i)+2.0_pReal*lattice_hex_systemSlip(2,i))*& 0.5_pReal*sqrt(3.0_pReal) @@ -1883,7 +1922,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) sn(1,i) = lattice_hex_systemSlip(5,i) ! plane (hkil)->(h (h+2k)/sqrt(3) l/(c/a)) sn(2,i) = (lattice_hex_systemSlip(5,i)+2.0_pReal*lattice_hex_systemSlip(6,i))/sqrt(3.0_pReal) sn(3,i) = lattice_hex_systemSlip(8,i)/CoverA - enddo + enddo do i = 1_pInt,myNtwin ! assign twin system vectors and shears td(1,i) = lattice_hex_systemTwin(1,i)*1.5_pReal td(2,i) = (lattice_hex_systemTwin(1,i)+2.0_pReal*lattice_hex_systemTwin(2,i))*& @@ -1903,7 +1942,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) ts(i) = 2.0_pReal*(CoverA*CoverA-2.0_pReal)/3.0_pReal/CoverA end select enddo - do i = 1_pInt, myNcleavage ! cleavage system vectors + do i = 1_pInt, myNcleavage ! cleavage system vectors cd(1,i) = lattice_hex_systemCleavage(1,i)*1.5_pReal ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)] cd(2,i) = (lattice_hex_systemCleavage(1,i)+2.0_pReal*lattice_hex_systemCleavage(2,i))*& 0.5_pReal*sqrt(3.0_pReal) @@ -1914,7 +1953,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) cn(3,i) = lattice_hex_systemCleavage(8,i)/CoverA cn(1:3,1) = cn(1:3,i)/norm2(cn(1:3,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) - enddo + enddo lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_hex_NslipSystem lattice_NtwinSystem(1:lattice_maxNtwinFamily,myPhase) = lattice_hex_NtwinSystem lattice_NtransSystem(1:lattice_maxNtransFamily,myPhase) = lattice_hex_NtransSystem @@ -1957,7 +1996,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) cd(1:3,i) = lattice_iso_systemCleavage(1:3,i)/norm2(LATTICE_ortho_systemCleavage(1:3,i)) cn(1:3,i) = lattice_iso_systemCleavage(4:6,i)/norm2(LATTICE_ortho_systemCleavage(4:6,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) - enddo + enddo lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_iso_NcleavageSystem !-------------------------------------------------------------------------------------------------- @@ -1971,7 +2010,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) cd(1:3,i) = lattice_iso_systemCleavage(1:3,i)/norm2(lattice_iso_systemCleavage(1:3,i)) cn(1:3,i) = lattice_iso_systemCleavage(4:6,i)/norm2(lattice_iso_systemCleavage(4:6,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) - enddo + enddo lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_iso_NcleavageSystem !-------------------------------------------------------------------------------------------------- @@ -1991,7 +2030,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) do j = 1_pInt,lattice_NnonSchmid(myPhase) lattice_Sslip(1:3,1:3,2*j ,i,myPhase) = sns(1:3,1:3,1,j,i) lattice_Sslip(1:3,1:3,2*j+1,i,myPhase) = sns(1:3,1:3,2,j,i) - enddo + enddo do j = 1_pInt,1_pInt+2_pInt*lattice_NnonSchmid(myPhase) lattice_Sslip_v(1:6,j,i,myPhase) = & math_Mandel33to6(math_symmetric33(lattice_Sslip(1:3,1:3,j,i,myPhase))) @@ -2027,7 +2066,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) math_Mandel33to6(math_symmetric33(lattice_Scleavage(1:3,1:3,j,i,myPhase))) enddo enddo - + end subroutine lattice_initializeStructure @@ -2043,7 +2082,7 @@ pure function lattice_symmetrizeC66(struct,C66) integer(pInt) :: j,k lattice_symmetrizeC66 = 0.0_pReal - + select case(struct) case (LATTICE_iso_ID) forall(k=1_pInt:3_pInt) @@ -2056,7 +2095,7 @@ pure function lattice_symmetrizeC66(struct,C66) forall(j=1_pInt:3_pInt) lattice_symmetrizeC66(k,j) = C66(1,2) lattice_symmetrizeC66(k,k) = C66(1,1) lattice_symmetrizeC66(k+3_pInt,k+3_pInt) = C66(4,4) - end forall + end forall case (LATTICE_hex_ID) lattice_symmetrizeC66(1,1) = C66(1,1) lattice_symmetrizeC66(2,2) = C66(1,1) @@ -2099,7 +2138,7 @@ pure function lattice_symmetrizeC66(struct,C66) case default lattice_symmetrizeC66 = C66 end select - + end function lattice_symmetrizeC66 !-------------------------------------------------------------------------------------------------- @@ -2114,7 +2153,7 @@ pure function lattice_symmetrize33(struct,T33) integer(pInt) :: k lattice_symmetrize33 = 0.0_pReal - + select case(struct) case (LATTICE_iso_ID,LATTICE_fcc_ID,LATTICE_bcc_ID) forall(k=1_pInt:3_pInt) lattice_symmetrize33(k,k) = T33(1,1) @@ -2129,7 +2168,7 @@ pure function lattice_symmetrize33(struct,T33) case default lattice_symmetrize33 = T33 end select - + end function lattice_symmetrize33 @@ -2213,7 +2252,7 @@ pure function lattice_qDisorientation(Q1, Q2, struct) dQ = math_qMul(math_qConj(Q1),Q2) lattice_qDisorientation = dQ - select case(symmetry) + select case(symmetry) case (1_pInt,2_pInt) s = sum(lattice_NsymOperations(1:symmetry-1_pInt)) diff --git a/src/math.f90 b/src/math.f90 index 624990ac4..9ad98df9e 100644 --- a/src/math.f90 +++ b/src/math.f90 @@ -839,6 +839,9 @@ subroutine math_invert(myDim,A, InvA, error) real(pReal), dimension(myDim,myDim), intent(out) :: invA logical, intent(out) :: error + external :: & + dgetrf, & + dgetri invA = A call dgetrf(myDim,myDim,invA,myDim,ipiv,ierr)