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Merge branch 'initial-V_e' into 'development' 

Draf: Initial v e

See merge request damask/DAMASK!589
This commit is contained in:
Nikhil Prabhu 2022-05-20 08:31:04 +00:00
parent d2b493765c f42bb5d175
commit 119f8c4847
7 changed files with 69 additions and 65 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit 1766c855e54668d6225c9b22db536be7052605bc
Subproject commit d2c229e6dd81fb399b2c1b0658b750f7d309f175

6
python/damask/_configmaterial.py
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@ -482,7 +482,7 @@ class ConfigMaterial(Config):
"""
N,n,shaped = 1,1,{}
map_dim = {'O':-1,'F_i':-2}
map_dim = {'O':-1,'V_e':-2}
for k,v in kwargs.items():
shaped[k] = np.array(v)
s = shaped[k].shape[:map_dim.get(k,None)]
@ -494,12 +494,12 @@ class ConfigMaterial(Config):
if 'v' not in kwargs:
shaped['v'] = np.broadcast_to(1/n,(N,n))
map_shape = {'O':(N,n,4),'F_i':(N,n,3,3)}
map_shape = {'O':(N,n,4),'V_e':(N,n,3,3)}
for k,v in shaped.items():
target = map_shape.get(k,(N,n))
obj = np.broadcast_to(v.reshape(util.shapeshifter(v.shape, target, mode = 'right')), target)
for i in range(N):
if k in ['phase','O','v','F_i']:
if k in ['phase','O','v','V_e']:
for j in range(n):
mat[i]['constituents'][j][k] = obj[i,j].item() if isinstance(obj[i,j],np.generic) else obj[i,j]
else:

6
python/tests/test_ConfigMaterial.py
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@ -113,15 +113,15 @@ class TestConfigMaterial:
@pytest.mark.parametrize('N,n,kw',[
(1,1,{'phase':'Gold',
'O':[1,0,0,0],
'F_i':np.eye(3),
'V_e':np.eye(3),
'homogenization':'SX'}),
(3,1,{'phase':'Gold',
'O':Rotation.from_random(3),
'F_i':np.broadcast_to(np.eye(3),(3,3,3)),
'V_e':np.broadcast_to(np.eye(3),(3,3,3)),
'homogenization':'SX'}),
(2,3,{'phase':np.broadcast_to(['a','b','c'],(2,3)),
'O':Rotation.from_random((2,3)),
'F_i':np.broadcast_to(np.eye(3),(2,3,3,3)),
'V_e':np.broadcast_to(np.eye(3),(2,3,3,3)),
'homogenization':['SX','PX']}),
])
def test_material_add(self,kw,N,n):

2
src/IO.f90
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@ -428,6 +428,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
msg = 'too many systems requested'
case (146)
msg = 'number of values does not match'
case (147)
msg = 'V_e needs to be symmetric'
case (148)
msg = 'Nconstituents mismatch between homogenization and material'

10
src/material.f90
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@ -27,7 +27,7 @@ module material
type(tRotationContainer), dimension(:), allocatable, public, protected :: material_O_0
type(tTensorContainer), dimension(:), allocatable, public, protected :: material_F_i_0
type(tTensorContainer), dimension(:), allocatable, public, protected :: material_V_e_0
integer, dimension(:), allocatable, public, protected :: &
homogenization_Nconstituents !< number of grains in each homogenization
@ -133,7 +133,7 @@ subroutine parse()
allocate(material_v(homogenization_maxNconstituents,discretization_Ncells),source=0.0_pReal)
allocate(material_O_0(materials%length))
allocate(material_F_i_0(materials%length))
allocate(material_V_e_0(materials%length))
allocate(ho_of(materials%length))
allocate(ph_of(materials%length,homogenization_maxNconstituents),source=-1)
@ -154,7 +154,7 @@ subroutine parse()
if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
allocate(material_O_0(ma)%data(constituents%length))
allocate(material_F_i_0(ma)%data(1:3,1:3,constituents%length))
allocate(material_V_e_0(ma)%data(1:3,1:3,constituents%length))
do co = 1, constituents%length
constituent => constituents%get(co)
@ -162,7 +162,9 @@ subroutine parse()
ph_of(ma,co) = phases%getIndex(constituent%get_asString('phase'))
call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
material_V_e_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('V_e',defaultVal=math_I3,requiredShape=[3,3])
if (any(dNeq(material_V_e_0(ma)%data(1:3,1:3,co),transpose(material_V_e_0(ma)%data(1:3,1:3,co))))) &
call IO_error(147)
end do
if (dNeq(sum(v_of(ma,:)),1.0_pReal,1.e-9_pReal)) call IO_error(153,ext_msg='constituent')

87
src/phase_mechanical.f90
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@ -210,7 +210,6 @@ module subroutine mechanical_init(phases)
Nmembers
class(tNode), pointer :: &
num_crystallite, &
phase, &
mech
@ -239,11 +238,8 @@ module subroutine mechanical_init(phases)
allocate(phase_mechanical_Fe(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_Fi(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_Fi0(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_Fp(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_Fp0(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_F(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_F0(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_Li(ph)%data(3,3,Nmembers),source=0.0_pReal)
allocate(phase_mechanical_Li0(ph)%data(3,3,Nmembers),source=0.0_pReal)
allocate(phase_mechanical_Lp(ph)%data(3,3,Nmembers),source=0.0_pReal)
@ -265,23 +261,19 @@ module subroutine mechanical_init(phases)
ma = discretization_materialAt((ce-1)/discretization_nIPs+1)
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
ph = material_phaseID(co,ce)
phase_mechanical_Fi0(ph)%data(1:3,1:3,material_phaseEntry(co,ce)) = material_F_i_0(ma)%data(1:3,1:3,co)
en = material_phaseEntry(co,ce)
phase_mechanical_F(ph)%data(1:3,1:3,en) = math_I3
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = material_O_0(ma)%data(co)%asMatrix() ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
phase_mechanical_Fe(ph)%data(1:3,1:3,en) = matmul(material_V_e_0(ma)%data(1:3,1:3,co), &
transpose(phase_mechanical_Fp(ph)%data(1:3,1:3,en)))
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = material_O_0(ma)%data(co)%rotate(math_inv33(material_V_e_0(ma)%data(1:3,1:3,co)))
enddo
enddo
do ph = 1, phases%length
do en = 1, count(material_phaseID == ph)
phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_O_0(ph)%data(en)%asMatrix() ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_mechanical_Fp0(ph)%data(1:3,1:3,en) &
/ math_det33(phase_mechanical_Fp0(ph)%data(1:3,1:3,en))**(1.0_pReal/3.0_pReal)
phase_mechanical_F0(ph)%data(1:3,1:3,en) = math_I3
phase_mechanical_Fe(ph)%data(1:3,1:3,en) = math_inv33(matmul(phase_mechanical_Fi0(ph)%data(1:3,1:3,en), &
phase_mechanical_Fp0(ph)%data(1:3,1:3,en))) ! assuming that euler angles are given in internal strain free configuration
enddo
phase_mechanical_Fp(ph)%data = phase_mechanical_Fp0(ph)%data
phase_mechanical_Fi(ph)%data = phase_mechanical_Fi0(ph)%data
phase_mechanical_F(ph)%data = phase_mechanical_F0(ph)%data
phase_mechanical_F0(ph)%data = phase_mechanical_F(ph)%data
phase_mechanical_Fp0(ph)%data = phase_mechanical_Fp(ph)%data
phase_mechanical_Fi0(ph)%data = phase_mechanical_Fi(ph)%data
enddo
@ -318,7 +310,6 @@ module subroutine mechanical_init(phases)
end select
call eigen_init(phases)
@ -1244,6 +1235,9 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
end function phase_mechanical_dPdF
!--------------------------------------------------------------------------------------------------
!< @brief Write restart information to file.
!--------------------------------------------------------------------------------------------------
module subroutine mechanical_restartWrite(groupHandle,ph)
integer(HID_T), intent(in) :: groupHandle
@ -1251,36 +1245,41 @@ module subroutine mechanical_restartWrite(groupHandle,ph)
call HDF5_write(plasticState(ph)%state,groupHandle,'omega_plastic')
call HDF5_write(phase_mechanical_Fi(ph)%data,groupHandle,'F_i')
call HDF5_write(phase_mechanical_Li(ph)%data,groupHandle,'L_i')
call HDF5_write(phase_mechanical_Lp(ph)%data,groupHandle,'L_p')
call HDF5_write(phase_mechanical_Fp(ph)%data,groupHandle,'F_p')
call HDF5_write(phase_mechanical_S(ph)%data,groupHandle,'S')
call HDF5_write(phase_mechanical_F(ph)%data,groupHandle,'F')
call HDF5_write(phase_mechanical_Fp(ph)%data,groupHandle,'F_p')
call HDF5_write(phase_mechanical_Fi(ph)%data,groupHandle,'F_i')
call HDF5_write(phase_mechanical_Lp(ph)%data,groupHandle,'L_p')
call HDF5_write(phase_mechanical_Li(ph)%data,groupHandle,'L_i')
end subroutine mechanical_restartWrite
!--------------------------------------------------------------------------------------------------
!< @brief Read restart information from file.
!--------------------------------------------------------------------------------------------------
module subroutine mechanical_restartRead(groupHandle,ph)
integer(HID_T), intent(in) :: groupHandle
integer, intent(in) :: ph
integer :: en
call HDF5_read(plasticState(ph)%state0,groupHandle,'omega_plastic')
call HDF5_read(phase_mechanical_Fi0(ph)%data,groupHandle,'F_i')
call HDF5_read(phase_mechanical_Li0(ph)%data,groupHandle,'L_i')
call HDF5_read(phase_mechanical_Lp0(ph)%data,groupHandle,'L_p')
call HDF5_read(phase_mechanical_Fp0(ph)%data,groupHandle,'F_p')
call HDF5_read(phase_mechanical_S0(ph)%data,groupHandle,'S')
call HDF5_read(phase_mechanical_F0(ph)%data,groupHandle,'F')
call HDF5_read(phase_mechanical_Fp0(ph)%data,groupHandle,'F_p')
call HDF5_read(phase_mechanical_Fi0(ph)%data,groupHandle,'F_i')
call HDF5_read(phase_mechanical_Lp0(ph)%data,groupHandle,'L_p')
call HDF5_read(phase_mechanical_Li0(ph)%data,groupHandle,'L_i')
end subroutine mechanical_restartRead
!----------------------------------------------------------------------------------------------
!< @brief Get first Piola-Kichhoff stress (for use by non-mech physics)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Get first Piola-Kichhoff stress (for use by non-mech physics).
!--------------------------------------------------------------------------------------------------
module function mechanical_S(ph,en) result(S)
integer, intent(in) :: ph,en
@ -1292,9 +1291,9 @@ module function mechanical_S(ph,en) result(S)
end function mechanical_S
!----------------------------------------------------------------------------------------------
!< @brief Get plastic velocity gradient (for use by non-mech physics)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Get plastic velocity gradient (for use by non-mech physics).
!--------------------------------------------------------------------------------------------------
module function mechanical_L_p(ph,en) result(L_p)
integer, intent(in) :: ph,en
@ -1306,9 +1305,9 @@ module function mechanical_L_p(ph,en) result(L_p)
end function mechanical_L_p
!----------------------------------------------------------------------------------------------
!< @brief Get elastic deformation gradient (for use by non-mech physics)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Get elastic deformation gradient (for use by non-mech physics).
!--------------------------------------------------------------------------------------------------
module function mechanical_F_e(ph,en) result(F_e)
integer, intent(in) :: ph,en
@ -1320,9 +1319,9 @@ module function mechanical_F_e(ph,en) result(F_e)
end function mechanical_F_e
!----------------------------------------------------------------------------------------------
!< @brief Get second Piola-Kichhoff stress (for use by homogenization)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Get second Piola-Kichhoff stress (for use by homogenization).
!--------------------------------------------------------------------------------------------------
module function phase_P(co,ce) result(P)
integer, intent(in) :: co, ce
@ -1334,9 +1333,9 @@ module function phase_P(co,ce) result(P)
end function phase_P
!----------------------------------------------------------------------------------------------
!< @brief Get deformation gradient (for use by homogenization)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Get deformation gradient (for use by homogenization).
!--------------------------------------------------------------------------------------------------
module function phase_F(co,ce) result(F)
integer, intent(in) :: co, ce
@ -1348,9 +1347,9 @@ module function phase_F(co,ce) result(F)
end function phase_F
!----------------------------------------------------------------------------------------------
!< @brief Set deformation gradient (for use by homogenization)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Set deformation gradient (for use by homogenization).
!--------------------------------------------------------------------------------------------------
module subroutine phase_set_F(F,co,ce)
real(pReal), dimension(3,3), intent(in) :: F

21
src/rotations.f90
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@ -323,17 +323,16 @@ pure function rotTensor2(self,T,active) result(tRot)
logical :: passive
if (present(active)) then
passive = .not. active
else
passive = .true.
endif
if (passive) then
tRot = matmul(matmul(self%asMatrix(),T),transpose(self%asMatrix()))
else
tRot = matmul(matmul(transpose(self%asMatrix()),T),self%asMatrix())
endif
tRot = merge(matmul(matmul(self%asMatrix(),T),transpose(self%asMatrix())), &
matmul(matmul(transpose(self%asMatrix()),T),self%asMatrix()), &
passive)
end function rotTensor2
@ -450,6 +449,7 @@ pure function qu2om(qu) result(om)
om(1,3) = 2.0_pReal*(qu(2)*qu(4)+qu(1)*qu(3))
if (sign(1.0_pReal,P) < 0.0_pReal) om = transpose(om)
om = om/math_det33(om)**(1.0_pReal/3.0_pReal)
end function qu2om
@ -575,7 +575,7 @@ end function qu2cu
!---------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief convert rotation matrix to cubochoric
!> @brief convert rotation matrix to unit quaternion
!> @details the original formulation (direct conversion) had (numerical?) issues
!---------------------------------------------------------------------------------------------------
pure function om2qu(om) result(qu)
@ -602,14 +602,15 @@ pure function om2qu(om) result(qu)
endif
endif
if(sign(1.0_pReal,qu(1))<0.0_pReal) qu =-1.0_pReal * qu
qu = qu*[1.0_pReal,P,P,P]
qu(2:4) = merge(qu(2:4),qu(2:4)*P,dEq0(qu(2:4)))
qu = qu/norm2(qu)
end function om2qu
!---------------------------------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @brief orientation matrix to Euler angles
!> @brief convert orientation matrix to Euler angles
!> @details Two step check for special cases to avoid invalid operations (not needed for python)
!---------------------------------------------------------------------------------------------------
pure function om2eu(om) result(eu)
@ -1334,8 +1335,8 @@ pure function cu2ho(cu) result(ho)
! transform to sphere grid (inverse Lambert)
! [note that there is no need to worry about dividing by zero, since XYZ(3) can not become zero]
c = sum(T**2)
s = PI * c/(24.0*XYZ(3)**2)
c = sqrt(PI) * c / sqrt(24.0_pReal) / XYZ(3)
s = c * PI/(24.0*XYZ(3)**2)
c = c * sqrt(PI/24.0_pReal) / XYZ(3)
q = sqrt( 1.0 - s )
LamXYZ = [ T(order(2)) * q, T(order(1)) * q, PREF * XYZ(3) - c ]
end if special