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musubi: 提交

Lattice Boltzmann solver in APES.

Commit MetaInfo

修訂	35d71a54ed5d6c224e06bea9f84ca31000e50900 (tree)
時間	2022-08-30 19:25:45
作者	Harald Klimach <harald.klimach@dlr....>
Commiter	Harald Klimach

Log Message

Fixed compiler warnings.

Change Summary

modified: source/bc/mus_bc_fluid_module.fpp (diff)
modified: source/compute/mus_compute_d2q9_module.fpp (diff)
modified: source/derived/mus_auxFieldVar_module.fpp (diff)
modified: source/derived/mus_derQuanIncomp_module.fpp (diff)
modified: source/derived/mus_derQuanIsothermAcEq_module.fpp (diff)
modified: source/derived/mus_derQuanMSLiquid_module.fpp (diff)
modified: source/derived/mus_derQuanPoisson_module.fpp (diff)
modified: source/derived/mus_derQuan_module.fpp (diff)
modified: source/derived/mus_derVarPos_module.f90 (diff)
modified: source/derived/mus_transport_var_module.f90 (diff)
modified: source/intp/mus_interpolate_compact_module.fpp (diff)
modified: source/intp/mus_interpolate_d3q19_module.fpp (diff)
modified: source/intp/mus_interpolate_debug_module.fpp (diff)
modified: source/mus_construction_module.fpp (diff)
modified: source/mus_debug_tools_module.fpp (diff)
modified: source/mus_derivedQuantities_module.fpp (diff)
modified: source/mus_flow_module.fpp (diff)
modified: source/mus_harvesting/mus_hvs_construction_module.f90 (diff)
modified: source/mus_mrtRelaxation_module.fpp (diff)
modified: source/turbulence/mus_WALE_module.f90 (diff)
modified: wscript (diff)

差異

diff -r b6956abee5af -r 35d71a54ed5d source/bc/mus_bc_fluid_module.fpp

--- a/source/bc/mus_bc_fluid_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/bc/mus_bc_fluid_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -2417,19 +2417,13 @@
2417	2417	!> mixture info
2418	2418	type(mus_mixture_type), intent(in) :: mixture
2419	2419	! -------------------------------------------------------------------- !
2420		- real(kind=rk) :: rhoDef(globBC%nElems(iLevel)) ! Density on boundary element
2421		- real(kind=rk) :: rhoF ! density on fluid element
2422		- real(kind=rk) :: uxF(globBC%nElems(iLevel)*3) ! Velocity on fluid element
2423		- real(kind=rk) :: uxN(globBC%nElems(iLevel)*3) ! Velocity on neighbor
2424	2420	! Equilibrium Plus for bounceback
2425	2421	real(kind=rk) :: fEqPlus
2426		- real(kind=rk) :: inv_rho_phy
2427	2422	real(kind=rk) :: fTmp( nScalars )
2428	2423	real(kind=rk) :: fTmpPre( nScalars )
2429	2424	real(kind=rk) :: fTmpPre_2( nScalars )
2430		- real(kind=rk) :: omega ! Relaxation parameter
2431		- integer :: iDir, iElem, QQ, invDir, elemPos
2432		- integer :: posInBuffer, bcPress_pos
	2425	+ integer :: iDir, iElem, QQ, elemPos
	2426	+ integer :: posInBuffer
2433	2427	real(kind=rk) :: swap
2434	2428	real(kind=rk) :: L1, L2, L3, L4, L5
2435	2429	real(kind=rk) :: dudx, dvdx, dwdx, drhodx

		@@ -2710,19 +2704,13 @@
2710	2704	!> mixture info
2711	2705	type(mus_mixture_type), intent(in) :: mixture
2712	2706	! -------------------------------------------------------------------- !
2713		- real(kind=rk) :: rhoDef(globBC%nElems(iLevel)) ! Density on boundary element
2714		- real(kind=rk) :: rhoF ! density on fluid element
2715		- real(kind=rk) :: uxF(globBC%nElems(iLevel)*3) ! Velocity on fluid element
2716		- real(kind=rk) :: uxN(globBC%nElems(iLevel)*3) ! Velocity on neighbor
2717	2707	! Equilibrium Plus for bounceback
2718	2708	real(kind=rk) :: fEqPlus
2719		- real(kind=rk) :: inv_rho_phy
2720	2709	real(kind=rk) :: fTmp( nScalars )
2721	2710	real(kind=rk) :: fTmpPre( nScalars )
2722	2711	real(kind=rk) :: fTmpPre_2( nScalars )
2723		- real(kind=rk) :: omega ! Relaxation parameter
2724		- integer :: iDir, iElem, QQ, invDir, elemPos
2725		- integer :: posInBuffer, bcPress_pos
	2712	+ integer :: iDir, iElem, QQ, elemPos
	2713	+ integer :: posInBuffer
2726	2714	real(kind=rk) :: swap
2727	2715	real(kind=rk) :: L1, L2, L3, L4, L5
2728	2716	real(kind=rk) :: dudx, dvdx, dwdx, drhodx

diff -r b6956abee5af -r 35d71a54ed5d source/compute/mus_compute_d2q9_module.fpp

--- a/source/compute/mus_compute_d2q9_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/compute/mus_compute_d2q9_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -82,37 +82,37 @@
82	82	! moment(iDir) = sum( PDF(:) * MMtrD2Q9(:,iDir) )
83	83	! end do
84	84	! W S E N SW NW SE NE 0
85		- real(kind=rk), dimension(9,9),parameter :: MMtrD2Q9 = &
86		- reshape((/ &
87		- 1._rk, 1._rk, 1._rk, 1._rk, 1._rk, 1._rk, 1._rk, 1._rk, 1._rk,& !
88		- -1._rk, -1._rk, -1._rk, -1._rk, 2._rk, 2._rk, 2._rk, 2._rk, -4._rk,& !mom2
89		- -2._rk, -2._rk, -2._rk, -2._rk, 1._rk, 1._rk, 1._rk, 1._rk, 4._rk,& !mom3
90		- -1._rk, 0._rk, 1._rk, 0._rk, -1._rk, -1._rk, 1._rk, 1._rk, 0._rk,&
91		- 2._rk, 0._rk, -2._rk, 0._rk, -1._rk, -1._rk, 1._rk, 1._rk, 0._rk,& !mom5
92		- 0._rk, -1._rk, 0._rk, 1._rk, -1._rk, 1._rk, -1._rk, 1._rk, 0._rk,&
93		- 0._rk, 2._rk, 0._rk, -2._rk, -1._rk, 1._rk, -1._rk, 1._rk, 0._rk,& !mom7
94		- 1._rk, -1._rk, 1._rk, -1._rk, 0._rk, 0._rk, 0._rk, 0._rk, 0._rk,& !mom8
95		- 0._rk, 0._rk, 0._rk, 0._rk, 1._rk, -1._rk, -1._rk, 1._rk, 0._rk & !mom9
96		- /),(/9,9/))
	85	+!! real(kind=rk), dimension(9,9),parameter :: MMtrD2Q9 = &
	86	+!! reshape((/ &
	87	+!! 1._rk, 1._rk, 1._rk, 1._rk, 1._rk, 1._rk, 1._rk, 1._rk, 1._rk,& !
	88	+!! -1._rk, -1._rk, -1._rk, -1._rk, 2._rk, 2._rk, 2._rk, 2._rk, -4._rk,& !mom2
	89	+!! -2._rk, -2._rk, -2._rk, -2._rk, 1._rk, 1._rk, 1._rk, 1._rk, 4._rk,& !mom3
	90	+!! -1._rk, 0._rk, 1._rk, 0._rk, -1._rk, -1._rk, 1._rk, 1._rk, 0._rk,&
	91	+!! 2._rk, 0._rk, -2._rk, 0._rk, -1._rk, -1._rk, 1._rk, 1._rk, 0._rk,& !mom5
	92	+!! 0._rk, -1._rk, 0._rk, 1._rk, -1._rk, 1._rk, -1._rk, 1._rk, 0._rk,&
	93	+!! 0._rk, 2._rk, 0._rk, -2._rk, -1._rk, 1._rk, -1._rk, 1._rk, 0._rk,& !mom7
	94	+!! 1._rk, -1._rk, 1._rk, -1._rk, 0._rk, 0._rk, 0._rk, 0._rk, 0._rk,& !mom8
	95	+!! 0._rk, 0._rk, 0._rk, 0._rk, 1._rk, -1._rk, -1._rk, 1._rk, 0._rk & !mom9
	96	+!! /),(/9,9/))
97	97
98	98	! D2Q9 MRT moment -> pdf transformation matrix
99	99	! How to use:
100	100	! do iDir = 1, QQ
101	101	! pdf(iDir) = sum( moment(:) * MMIvD2Q9(iDir,:) )
102	102	! end do
103		- real(kind=rk), dimension(9,9), parameter :: MMIvD2Q9 = &
104		- reshape((/ &
105		-! 1 2 3 4 5 6 7 8 9
106		- div1_9, -div1_36, -div1_18, -div1_6, div1_6, 0._rk, 0._rk, div1_4, 0._rk, & ! W
107		- div1_9, -div1_36, -div1_18, 0._rk, 0._rk, -div1_6, div1_6, -div1_4, 0._rk, & ! S
108		- div1_9, -div1_36, -div1_18, div1_6, -div1_6, 0._rk, 0._rk, div1_4, 0._rk, & ! E
109		- div1_9, -div1_36, -div1_18, 0._rk, 0._rk, div1_6, -div1_6, -div1_4, 0._rk, & ! N
110		- div1_9, div1_18, div1_36, -div1_6, -div1_12, -div1_6, -div1_12, 0._rk, div1_4, & ! SW
111		- div1_9, div1_18, div1_36, -div1_6, -div1_12, div1_6, div1_12, 0._rk, -div1_4, & ! NW
112		- div1_9, div1_18, div1_36, div1_6, div1_12, -div1_6, -div1_12, 0._rk, -div1_4, & ! SE
113		- div1_9, div1_18, div1_36, div1_6, div1_12, div1_6, div1_12, 0._rk, div1_4, & ! NE
114		- div1_9, -div1_9, div1_9, 0._rk, 0._rk, 0._rk, 0._rk, 0._rk, 0._rk & ! 0
115		- /),(/9,9/), order=(/2,1/))
	103	+!! real(kind=rk), dimension(9,9), parameter :: MMIvD2Q9 = &
	104	+!! reshape((/ &
	105	+!!! 1 2 3 4 5 6 7 8 9
	106	+!! div1_9, -div1_36, -div1_18, -div1_6, div1_6, 0._rk, 0._rk, div1_4, 0._rk, & ! W
	107	+!! div1_9, -div1_36, -div1_18, 0._rk, 0._rk, -div1_6, div1_6, -div1_4, 0._rk, & ! S
	108	+!! div1_9, -div1_36, -div1_18, div1_6, -div1_6, 0._rk, 0._rk, div1_4, 0._rk, & ! E
	109	+!! div1_9, -div1_36, -div1_18, 0._rk, 0._rk, div1_6, -div1_6, -div1_4, 0._rk, & ! N
	110	+!! div1_9, div1_18, div1_36, -div1_6, -div1_12, -div1_6, -div1_12, 0._rk, div1_4, & ! SW
	111	+!! div1_9, div1_18, div1_36, -div1_6, -div1_12, div1_6, div1_12, 0._rk, -div1_4, & ! NW
	112	+!! div1_9, div1_18, div1_36, div1_6, div1_12, -div1_6, -div1_12, 0._rk, -div1_4, & ! SE
	113	+!! div1_9, div1_18, div1_36, div1_6, div1_12, div1_6, div1_12, 0._rk, div1_4, & ! NE
	114	+!! div1_9, -div1_9, div1_9, 0._rk, 0._rk, 0._rk, 0._rk, 0._rk, 0._rk & ! 0
	115	+!! /),(/9,9/), order=(/2,1/))
116	116
117	117
118	118	contains

diff -r b6956abee5af -r 35d71a54ed5d source/derived/mus_auxFieldVar_module.fpp

--- a/source/derived/mus_auxFieldVar_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/derived/mus_auxFieldVar_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -1971,7 +1971,7 @@
1971	1971	real(kind=rk) :: inv_rho_phy, inv_vel_phy
1972	1972	integer :: iElem, nElems, elemOff
1973	1973	real(kind=rk) :: spongeField(fun%elemLvl(iLevel)%nElems)
1974		- real(kind=rk) :: dens, vel(3), spongeForce(27)
	1974	+ real(kind=rk) :: dens, vel(3)
1975	1975	real(kind=rk) :: dens_ref, vel_ref(3), sponDens, sponVel(3)
1976	1976	! ------------------------------------------------------------------------ !
1977	1977	! position of density and velocity field in auxField

diff -r b6956abee5af -r 35d71a54ed5d source/derived/mus_derQuanIncomp_module.fpp

--- a/source/derived/mus_derQuanIncomp_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/derived/mus_derQuanIncomp_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -145,6 +145,11 @@
145	145	public :: deriveAuxIncomp_fromState
146	146	public :: deriveEquilIncomp_fromAux
147	147
	148	+ public :: deriveVelocityincomp
	149	+ public :: deriveVelocityincomp_fromIndex
	150	+ public :: mus_deriveVelocityincomp
	151	+ public :: mus_deriveKeincomp
	152	+
148	153	! source variables
149	154	public :: derive_absorbLayerIncomp
150	155	public :: applySrc_absorbLayerIncomp

diff -r b6956abee5af -r 35d71a54ed5d source/derived/mus_derQuanIsothermAcEq_module.fpp

--- a/source/derived/mus_derQuanIsothermAcEq_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/derived/mus_derQuanIsothermAcEq_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -466,68 +466,6 @@
466	466	end subroutine derVelocityIsothermAcEq
467	467	! ****************************************************************************** !
468	468
469		-! ****************************************************************************** !
470		- !> Initiates the calculation of Velocity.
471		- !! This routine sets the function Pointer for velocity calcualtion and calls
472		- !! the generice get Value of Index routine
473		- !!
474		- !! The interface has to comply to the abstract interface
475		- !! [[tem_varSys_module:tem_varSys_proc_getValOfIndex]].
476		- !!
477		- recursive subroutine derVelocityIsothermAcEq_fromIndex( fun, varSys, time, &
478		- & iLevel, idx, idxLen, nVals, res )
479		- !> Description of the method to obtain the variables, here some preset
480		- !! values might be stored, like the space time function to use or the
481		- !! required variables.
482		- class(tem_varSys_op_type), intent(in) :: fun
483		-
484		- !> The variable system to obtain the variable from.
485		- type(tem_varSys_type), intent(in) :: varSys
486		-
487		- !> Point in time at which to evaluate the variable.
488		- type(tem_time_type), intent(in) :: time
489		-
490		- !> Level on which values are requested
491		- integer, intent(in) :: iLevel
492		-
493		- !> Index of points in the growing array and variable val array to
494		- !! return.
495		- !! Size: most times nVals, if contiguous arrays are used it depends
496		- !! on the number of first indices
497		- integer, intent(in) :: idx(:)
498		-
499		- !> With idx as start index in contiguous memory,
500		- !! idxLength defines length of each contiguous memory
501		- !! Size: dependes on number of first index for contiguous array,
502		- !! but the sum of all idxLen is equal to nVals
503		- integer, optional, intent(in) :: idxLen(:)
504		-
505		- !> Number of values to obtain for this variable (vectorized access).
506		- integer, intent(in) :: nVals
507		-
508		- !> Resulting values for the requested variable.
509		- !!
510		- !! Dimension: n requested entries x nComponents of this variable
511		- !! Access: (iElem-1)*fun%nComponents + iComp
512		- real(kind=rk), intent(out) :: res(:)
513		- ! ---------------------------------------------------------------------------
514		- !> Function pointer to perform specific operation.
515		- procedure(mus_derive_fromPDF), pointer :: fnCalcPtr
516		- ! ---------------------------------------------------------------------------
517		- fnCalcPtr => mus_derVelocityIsothermAcEq
518		-
519		- call mus_generic_varFromPDF_fromIndex( &
520		- & fun = fun, &
521		- & varSys = varSys, &
522		- & time = time, &
523		- & iLevel = iLevel, &
524		- & idx = idx, &
525		- & nVals = nVals, &
526		- & fnCalcPtr = fnCalcPtr, &
527		- & res = res )
528		-
529		- end subroutine derVelocityIsothermAcEq_fromIndex
530		-! ****************************************************************************** !
531	469
532	470	! ****************************************************************************** !
533	471	!> Calculate the equlibrium of given elements with the given input state

diff -r b6956abee5af -r 35d71a54ed5d source/derived/mus_derQuanMSLiquid_module.fpp

--- a/source/derived/mus_derQuanMSLiquid_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/derived/mus_derQuanMSLiquid_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -3462,353 +3462,6 @@
3462	3462	! ************************************************************************ !
3463	3463
3464	3464
3465		- ! ************************************************************************ !
3466		- !> Update state with source variable "electric_field"
3467		- !! Simuilar to derive routine but it updates the state whereas derive
3468		- !! is used for tracking
3469		- !! @todo species electricField
3470		- !!
3471		- !! This subroutine's interface must match the abstract interface definition
3472		- !! [[proc_apply_source]] in derived/[[mus_source_var_module]].f90 in order to
3473		- !! be callable via [[mus_source_op_type:applySrc]] function pointer.
3474		- subroutine applySrc_electricFieldMSLiquid_2order( fun, inState, outState, &
3475		- & neigh, auxField, nPdfSize, &
3476		- & iLevel, varSys, time, &
3477		- & phyConvFac, derVarPos )
3478		- ! -------------------------------------------------------------------- !
3479		- !> Description of method to apply source terms
3480		- class(mus_source_op_type), intent(in) :: fun
3481		-
3482		- !> input pdf vector
3483		- real(kind=rk), intent(in) :: inState(:)
3484		-
3485		- !> output pdf vector
3486		- real(kind=rk), intent(inout) :: outState(:)
3487		-
3488		- !> connectivity Array corresponding to state vector
3489		- integer,intent(in) :: neigh(:)
3490		-
3491		- !> auxField array
3492		- real(kind=rk), intent(in) :: auxField(:)
3493		-
3494		- !> number of elements in state Array
3495		- integer, intent(in) :: nPdfSize
3496		-
3497		- !> current level
3498		- integer, intent(in) :: iLevel
3499		-
3500		- !> variable system
3501		- type(tem_varSys_type), intent(in) :: varSys
3502		-
3503		- !> Point in time at which to evaluate the variable.
3504		- type(tem_time_type), intent(in) :: time
3505		-
3506		- !> Physics conversion factor for current level
3507		- type(mus_convertFac_type), intent(in) :: phyConvFac
3508		-
3509		- !> position of derived quantities in varsys
3510		- type(mus_derVarPos_type), intent(in) :: derVarPos(:)
3511		- ! -------------------------------------------------------------------- !
3512		- type(mus_varSys_data_type), pointer :: fPtr
3513		- type(mus_scheme_type), pointer :: scheme
3514		- real(kind=rk) :: electricField(fun%elemLvl(iLevel)%nElems*3)
3515		- real(kind=rk) :: EF_elem(3)
3516		- integer :: iElem, nElems, iDir, vPos
3517		- integer :: iField, iField_2, nFields, nScalars, QQ, nInputStates
3518		- !mass density of nSpecies
3519		- real(kind=rk), dimension(varSys%nStateVars) :: mass_dens, num_dens, &
3520		- & massFrac, moleFrac, molWeight, phi, chargeNr, chargeTerm
3521		- real(kind=rk) :: avgMolWeight, paramB, omega
3522		- real(kind=rk) :: gasConst, temp0, minMolWeight
3523		- real(kind=rk), dimension(3, varSys%nStateVars ) :: diffForce, electricTerm
3524		- real(kind=rk), dimension(varSys%nStateVars, varSys%nStateVars) :: matA, &
3525		- & invA, resi_coeff
3526		- real(kind=rk), dimension(3, varSys%nStateVars) :: first_moments, velocity, &
3527		- & eqVel
3528		- real(kind=rk), allocatable :: forceTerm(:), omegaMoments(:,:), &
3529		- & omegaMomForce(:,:)
3530		- real(kind=rk), allocatable :: fneq(:), fneq_om(:), force_om(:)
3531		- real(kind=rk) :: velAvg(3), ucxQuadTerm, totMassDens, totNum_dens
3532		- real(kind=rk) :: usqr, ucx, feq, charge_dens
3533		- integer :: stateVarMap(varSys%nStateVars)
3534		- real(kind=rk) :: pdfTmp( varSys%nScalars ) !< temporary local pdf values
3535		- real(kind=rk) :: cxcxTerm(3,3), forceQuadTerm, forceUxTerm, diffForceUxTerm
3536		- ! -------------------------------------------------------------------- !
3537		-!write(dbgUnit(1),*) 'source variable: ', trim(varSys%varname%val(fun%srcTerm_varPos))
3538		- ! convert c pointer to solver type fortran pointer
3539		- call c_f_pointer( varSys%method%val( fun%srcTerm_varPos )%method_data, &
3540		- & fPtr )
3541		- scheme => fPtr%solverData%scheme
3542		-
3543		- ! Number of elements to apply source terms
3544		- nElems = fun%elemLvl(iLevel)%nElems
3545		-
3546		- ! Get electrical force which is refered in config file either its
3547		- ! spacetime variable or operation variable
3548		- call varSys%method%val(fun%data_varPos)%get_valOfIndex( &
3549		- & varSys = varSys, &
3550		- & time = time, &
3551		- & iLevel = iLevel, &
3552		- & idx = fun%elemLvl(iLevel)%idx(1:nElems), &
3553		- & nVals = nElems, &
3554		- & res = electricField )
3555		-
3556		- ! convert physical to lattice
3557		- electricField = electricField * fPtr%solverData%physics%coulomb0 &
3558		- & / fPtr%solverData%physics%fac(iLevel)%force
3559		-
3560		- ! number of pdf states this source depends on
3561		- ! last input is spacetime function so it is neglected
3562		- nInputStates = varSys%method%val(fun%srcTerm_varPos)%nInputs - 1
3563		- ! constant parameter
3564		- nFields = scheme%nFields
3565		- QQ = scheme%layout%fStencil%QQ
3566		-
3567		- nScalars = varSys%nScalars
3568		- stateVarMap = scheme%stateVarMap%varPos%val(:)
3569		- ! minimum molecular weight
3570		- minMolWeight = minval(scheme%field(:)%fieldProp%species%molWeight)
3571		- phi = scheme%field(:)%fieldProp%species%molWeigRatio
3572		- molWeight = scheme%field(:)%fieldProp%species%molWeight
3573		-!write(dbgUnit(1),*) 'avgMolWeight ', avgMolWeight
3574		-!write(dbgUnit(1),*) 'ratio ', molWeight/avgMolWeight
3575		- ! species charge
3576		- chargeNr(:) = scheme%field(:)%fieldProp%species%chargeNr
3577		- ! gas constant
3578		- gasConst = scheme%mixture%gasConst_R_LB
3579		- ! temperature
3580		- temp0 = scheme%mixture%temp0LB
3581		- omega = scheme%mixture%relaxLvl(iLevel)%omega_diff
3582		-
3583		- !resistivities
3584		- do iField = 1, nFields
3585		- resi_coeff(iField,:) = scheme%field(iField)%fieldProp%species%resi_coeff
3586		- enddo
3587		-
3588		- paramB = scheme%mixture%paramB
3589		-
3590		- allocate(forceTerm(QQ))
3591		- allocate(omegaMoments(QQ,QQ))
3592		- allocate(omegaMomForce(QQ,QQ))
3593		- allocate(fneq(QQ))
3594		- allocate(fneq_om(QQ))
3595		- allocate(force_om(QQ))
3596		-
3597		- nodeloop: do iElem = 1, nElems
3598		-!write(dbgUnit(1),*) 'iElem', iElem
3599		-
3600		- mass_dens = 0._rk
3601		- first_moments = 0.0_rk
3602		- velocity = 0.0_rk
3603		- eqVel = 0.0_rk
3604		- pdfTmp = 0._rk
3605		-
3606		- do iField = 1, nFields
3607		- ! compute field density and first moments
3608		- do iDir = 1, QQ
3609		- vPos = varSys%method%val( stateVarMap(iField) )%state_varPos(iDir)
3610		- !store all field pdf in single element to local array pdfTmp
3611		- pdfTmp( vPos ) = &
3612		-& instate( ?FETCH?( iDir, iField, iElem, QQ, nScalars, nPdfSize,neigh ) )
3613		- !field density
3614		- mass_dens( iField ) = mass_dens( iField ) + pdfTmp( vPos )
3615		-
3616		- !field momentum (rho*u)
3617		- first_moments( 1, iField ) = first_moments( 1, iField ) &
3618		- & + pdfTmp( vPos ) * scheme%layout%fStencil%cxDir( 1, iDir )
3619		-
3620		- first_moments( 2, iField ) = first_moments( 2, iField ) &
3621		- & + pdfTmp( vPos ) * scheme%layout%fStencil%cxDir( 2, iDir )
3622		-
3623		- first_moments( 3, iField ) = first_moments( 3, iField ) &
3624		- & + pdfTmp( vPos ) * scheme%layout%fStencil%cxDir( 3, iDir )
3625		-!write(dbgunit,*) 's',s,'iDir', iDir, layout%fStencil%cxDir(3,iDir), pdfTmp( vPos ), gqzsigma(s)
3626		- enddo
3627		- enddo
3628		-
3629		- !total mass density
3630		- totmassDens = sum(mass_dens)
3631		-
3632		- !mass fraction
3633		- massFrac(:) = mass_dens(:)/totmassDens
3634		-
3635		- ! solve linear system of equation for actual moments
3636		- ! number density of all species
3637		- num_dens(:) = mass_dens(:)/molWeight(:)
3638		-
3639		- !total number density
3640		- totNum_dens = sum(num_dens(:))
3641		-
3642		- !mole fraction
3643		- moleFrac(:) = num_dens(:)/totNum_dens
3644		-
3645		- ! mean molecular weight of mixture
3646		- avgMolWeight = totmassDens/totNum_dens
3647		- !Electric force per element E * Faraday
3648		- EF_elem = electricField((iElem-1)3+1 : iElem3)
3649		- ! n_k * z_k
3650		- do iField = 1, nFields
3651		- chargeTerm(iField) = num_dens(iField) * chargeNr(iField) &
3652		- & * scheme%mixture%faradayLB
3653		- end do
3654		- charge_dens = sum(chargeTerm)
3655		-!write(dbgUnit(1),*) 'massdens ', mass_dens
3656		-!write(dbgUnit(1),*) 'numdens ', num_dens
3657		-!write(dbgUnit(1),*) 'chargeTerm', chargeTerm
3658		-!write(dbgUnit(1),*) 'EF_elem ', EF_elem
3659		-!write(dbgUnit(1),*) 'charge_dens ', charge_dens
3660		-!write(dbgUnit(1),) 'fac ', minMolWeight/(gasConsttemp0)
3661		- do iField = 1, nFields
3662		- diffForce(:, iField) = minMolWeight / (gasConst*temp0) &
3663		- & * ( chargeTerm(iField) &
3664		- & - massFrac(iField)*charge_dens ) &
3665		- & * EF_elem(:)
3666		- electricTerm(:, iField) = chargeTerm(iField) * EF_elem(:)
3667		-
3668		-!\todo activate
3669		- first_moments(:, iField) = first_moments(:, iField) &
3670		- & + 0.5_rkchargeTerm(iField)EF_elem(:)
3671		- end do
3672		-!write(dbgUnit(1),*) 'spcForceTerm ', spcForceTerm
3673		-!write(dbgUnit(1),*) 'electricTerm ', electricTerm
3674		-!write(dbgUnit(1),*) 'firstMoments ', first_moments
3675		-
3676		- matA = 0.0_rk
3677		- !build up matrix to solver LSE for actual velocity
3678		- do iField = 1, nFields
3679		- !set diagonal part
3680		- matA(iField, iField) = 1.0_rk
3681		- do iField_2 = 1, nFields
3682		- matA(iField, iField) = matA(iField, iField) + omega * 0.5_rk &
3683		- & * resi_coeff(iField, iField_2) * phi(iField) &
3684		- & * moleFrac(iField_2) / paramB
3685		- end do
3686		- !set non-diagonal part
3687		- do iField_2 = 1, nFields
3688		- matA(iField, iField_2) = matA(iField, iField_2) - omega * 0.5_rk &
3689		- & * resi_coeff(iField, iField_2) * phi(iField_2)&
3690		- & * moleFrac(iField) / paramB
3691		- end do
3692		- end do
3693		-
3694		- ! invert matrix
3695		- invA = invert_matrix( matA )
3696		-
3697		- ! actual velocity of all species
3698		- velocity(1, :) = matmul( invA, first_moments(1,:) ) / mass_dens(:)
3699		- velocity(2, :) = matmul( invA, first_moments(2,:) ) / mass_dens(:)
3700		- velocity(3, :) = matmul( invA, first_moments(3,:) ) / mass_dens(:)
3701		-
3702		- ! compute equilibrim velocity
3703		- do iField = 1, nFields
3704		- eqVel( :, iField ) = velocity( :, iField )
3705		- do iField_2 = 1, nFields
3706		- eqVel( :, iField ) = eqVel( :, iField ) &
3707		- & + resi_coeff( iField, iField_2 ) * phi(iField) &
3708		- & * moleFrac(iField_2) &
3709		- & * (velocity(:, iField_2) - velocity(:,iField)) &
3710		- & / paramB
3711		- end do
3712		- end do
3713		-
3714		- !compute mass averaged mixture velocity
3715		- velAvg(1) = dot_product( mass_dens, velocity(1,:) )/totmassDens
3716		- velAvg(2) = dot_product( mass_dens, velocity(2,:) )/totmassDens
3717		- velAvg(3) = dot_product( mass_dens, velocity(3,:) )/totmassDens
3718		-
3719		- !compute equilibrium and do collision
3720		- do iField = 1, nFields
3721		- !omega moments = (M^-1 RelaxMat M)*(I+(M^-1 RelMat M)/2)^-1
3722		- omegaMoments = scheme%field(iField)%fieldProp%species%mrt(iLevel)%omegaMoments
3723		- omegaMomForce = scheme%field(iField)%fieldProp%species%mrt(iLevel)%omegaMomForce
3724		-
3725		- usqr = dot_product( velAvg, velAvg )
3726		- usqr = usqr * t2cs2inv
3727		-
3728		- do iDir = 1, QQ
3729		- vPos = varSys%method%val( stateVarMap(iField) )%state_varPos(iDir)
3730		-
3731		- ucx = scheme%layout%fStencil%cxDirRK( 1, iDir )*eqVel(1, iField) &
3732		- & + scheme%layout%fStencil%cxDirRK( 2, iDir )*eqVel(2, iField) &
3733		- & + scheme%layout%fStencil%cxDirRK( 3, iDir )*eqVel(3, iField)
3734		-
3735		- ucxQuadTerm = dot_product( &
3736		- & scheme%layout%fStencil%cxDirRK(:, iDir), velAvg )
3737		-
3738		- feq = scheme%layout%weight(iDir) * mass_dens(iField) * ( phi(iField) &
3739		- & + ucx * cs2inv + ucxQuadTerm * ucxQuadTerm * t2cs4inv - usqr )
3740		-
3741		- cxcxTerm = 0.0_rk
3742		- if ( iDir == scheme%layout%fStencil%restPosition ) then
3743		- ! equilibrium at rest
3744		- select case( trim(scheme%header%layout) )
3745		- case('d2q9')
3746		- feq = scheme%layout%weight( iDir ) * mass_dens(iField) * ( &
3747		- & ( 9._rk - 5._rk * phi(iField) )/4._rk - usqr )
3748		- cxcxTerm(1,1) = scheme%layout%fStencil%cxcx(1,iDir) - cs2
3749		- cxcxTerm(2,2) = scheme%layout%fStencil%cxcx(2,iDir) - cs2
3750		- cxcxTerm(1,2) = scheme%layout%fStencil%cxcx(3,iDir)
3751		- cxcxTerm(2,1) = scheme%layout%fStencil%cxcx(3,iDir)
3752		-
3753		- case('d3q19')
3754		- feq = scheme%layout%weight( iDir ) * mass_dens(iField) * ( &
3755		- & ( 3._rk - 2._rk * phi(iField) ) - usqr )
3756		-
3757		- cxcxTerm(1,1) = scheme%layout%fStencil%cxcx(1,iDir) - cs2
3758		- cxcxTerm(2,2) = scheme%layout%fStencil%cxcx(2,iDir) - cs2
3759		- cxcxTerm(3,3) = scheme%layout%fStencil%cxcx(3,iDir) - cs2
3760		- cxcxTerm(1,2) = scheme%layout%fStencil%cxcx(4,iDir)
3761		- cxcxTerm(2,1) = scheme%layout%fStencil%cxcx(4,iDir)
3762		- cxcxTerm(2,3) = scheme%layout%fStencil%cxcx(5,iDir)
3763		- cxcxTerm(3,2) = scheme%layout%fStencil%cxcx(5,iDir)
3764		- cxcxTerm(1,3) = scheme%layout%fStencil%cxcx(6,iDir)
3765		- cxcxTerm(3,1) = scheme%layout%fStencil%cxcx(6,iDir)
3766		-
3767		- end select
3768		- end if
3769		- fneq(iDir) = ( feq - pdfTmp( vPos ) )
3770		-
3771		- forceQuadTerm = dot_product( electricTerm(:, iField), &
3772		- & matmul( cxcxTerm, velocity(:,iField) ) )
3773		-
3774		- forceUxTerm = dot_product( scheme%layout%fStencil%cxDirRK( :, iDir ),&
3775		- & electricTerm(:, iField) )
3776		-
3777		- diffForceUxTerm = dot_product( scheme%layout%fStencil%cxDirRK( :, iDir ),&
3778		- & diffForce(:, iField) )
3779		-
3780		- forceTerm(iDir) = scheme%layout%weight(iDir) &
3781		- & * ( cs2inv * forceUxTerm + cs4inv * forceQuadTerm )!+ diffForceUxTerm)
3782		-!write(dbgUnit(1),*) 'forceQuadTerm ', forceQuadTerm, ' forceUxTerm ',forceUxTerm
3783		-!write(dbgUnit(1),*) 'diffForceUxTerm ', diffForceUxTerm
3784		- enddo !iDir
3785		-
3786		-!write(dbgUnit(1),*) 'forceTerm ', forceTerm
3787		- fneq_om = matmul( omegaMoments, fneq )
3788		-
3789		- force_om = matmul( omegaMomForce, forceTerm )
3790		-
3791		- do iDir = 1, QQ
3792		- vPos = varSys%method%val( stateVarMap(iField) )%state_varPos(iDir)
3793		- outstate( &
3794		-& ?SAVE?( iDir, iField, iElem, QQ, nScalars, nPdfSize,neigh ) ) = &
3795		- !& pdfTmp( vPos ) + fneq_om( iDir ) + forceTerm( iDir )
3796		- & pdfTmp( vPos ) + fneq_om( iDir ) + force_om( iDir )
3797		- enddo !iDir
3798		-
3799		- enddo !iField
3800		- enddo nodeloop
3801		-
3802		- deallocate(forceTerm)
3803		- deallocate(omegaMoments)
3804		- deallocate(omegaMomForce)
3805		- deallocate(fneq)
3806		- deallocate(fneq_om)
3807		- deallocate(force_om)
3808		-
3809		- end subroutine applySrc_electricFieldMSLiquid_2order
3810		- ! ************************************************************************ !
3811		-
3812	3465
3813	3466	! ************************************************************************ !
3814	3467	!> Update state with source variable "force" with 2nd order integration

		@@ -6117,34 +5770,5 @@
6117	5770	end function equilFromMacroWTDF
6118	5771	! ************************************************************************ !
6119	5772
6120		- ! ************************************************************************** !
6121		- !> This function find the corresponding iField of variables in varPos by
6122		- !! comparing input_varPos of the variable against its position in derVarPos
6123		- pure function findDepField(derVarPos, nFields, input_varPos, nInputs) &
6124		- & result(depField)
6125		- ! ------------------------------------------------------------------------ !
6126		- !> Position of requested derive variable in varSys for all fields
6127		- integer, intent(in) :: derVarPos(:)
6128		- !> Number of fields
6129		- integer, intent(in) :: nFields
6130		- !> Position of requested derive variable in varSys for given nInputs
6131		- integer, intent(in) :: input_varPos(:)
6132		- !> Number of input variable in input_varPos
6133		- integer, intent(in) :: nInputs
6134		- !> iField of input variable
6135		- integer :: depField(nInputs)
6136		- ! ------------------------------------------------------------------------ !
6137		- integer :: iIn, iField
6138		- ! ------------------------------------------------------------------------ !
6139		- do iIn = 1, nInputs
6140		- do iField = 1, nFields
6141		- if ( input_varPos(iIn) == derVarpos(iField) ) &
6142		- & depField(iIn) = iField
6143		- end do
6144		- end do
6145		-
6146		- end function findDepField
6147		- ! ************************************************************************** !
6148		-
6149	5773	end module mus_derQuanMSLiquid_module
6150	5774	! **************************************************************************** !

diff -r b6956abee5af -r 35d71a54ed5d source/derived/mus_derQuanPoisson_module.fpp

--- a/source/derived/mus_derQuanPoisson_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/derived/mus_derQuanPoisson_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -99,6 +99,8 @@
99	99	public :: mus_append_derVar_poisson
100	100	public :: deriveAuxPoisson_fromState
101	101	public :: deriveEquilPoisson_fromAux
	102	+ public :: derivePotential_forElement
	103	+ public :: derivePotential_fromIndex
102	104
103	105	public :: applySrc_chargeDensity_2ndOrd
104	106	public :: applySrc_chargeDensity_1stOrd

diff -r b6956abee5af -r 35d71a54ed5d source/derived/mus_derQuan_module.fpp

--- a/source/derived/mus_derQuan_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/derived/mus_derQuan_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -121,10 +121,15 @@
121	121	private
122	122
123	123	public :: mus_append_derVar_fluid
	124	+ public :: mus_deriveVelocity
	125	+ public :: mus_deriveKE
	126	+ public :: mus_deriveMomentum
	127	+ public :: mus_derivePressure
124	128
125	129	public :: derivePressure, derivePressure_fromIndex
126	130	public :: deriveDensity
127	131	public :: deriveDensity_fromIndex
	132	+ public :: deriveVelocity
128	133	public :: deriveShearStress
129	134	public :: deriveShearMag
130	135	public :: deriveWSS3D

		@@ -132,6 +137,7 @@
132	137	public :: deriveTemp
133	138	public :: deriveShearRate
134	139	public :: deriveBndForce
	140	+ public :: deriveMomentumChange
135	141	! equilbrium from macro uses different interface defined in
136	142	! mus_variable_module
137	143	public :: deriveEquil_FromMacro

		@@ -3655,70 +3661,6 @@
3655	3661	! ****************************************************************************** !
3656	3662
3657	3663
3658		-! ****************************************************************************** !
3659		- !> Initiates the calculation of Velocity.
3660		- !! This routine sets the function Pointer for velocity calcualtion and calls
3661		- !! the generice get Value of Index routine
3662		- !!
3663		- !! The interface has to comply to the abstract interface
3664		- !! [[tem_varSys_module:tem_varSys_proc_getValOfIndex]].
3665		- !!
3666		- recursive subroutine deriveVelocity_fromIndex( fun, varSys, time, iLevel, &
3667		- & idx, idxLen, nVals, res )
3668		- !> Description of the method to obtain the variables, here some preset
3669		- !! values might be stored, like the space time function to use or the
3670		- !! required variables.
3671		- class(tem_varSys_op_type), intent(in) :: fun
3672		-
3673		- !> The variable system to obtain the variable from.
3674		- type(tem_varSys_type), intent(in) :: varSys
3675		-
3676		- !> Point in time at which to evaluate the variable.
3677		- type(tem_time_type), intent(in) :: time
3678		-
3679		- !> Level on which values are requested
3680		- integer, intent(in) :: iLevel
3681		-
3682		- !> Index of points in the growing array and variable val array to
3683		- !! return.
3684		- !! Size: most times nVals, if contiguous arrays are used it depends
3685		- !! on the number of first indices
3686		- integer, intent(in) :: idx(:)
3687		-
3688		- !> With idx as start index in contiguous memory,
3689		- !! idxLength defines length of each contiguous memory
3690		- !! Size: dependes on number of first index for contiguous array,
3691		- !! but the sum of all idxLen is equal to nVals
3692		- integer, optional, intent(in) :: idxLen(:)
3693		-
3694		- !> Number of values to obtain for this variable (vectorized access).
3695		- integer, intent(in) :: nVals
3696		-
3697		- !> Resulting values for the requested variable.
3698		- !!
3699		- !! Dimension: n requested entries x nComponents of this variable
3700		- !! Access: (iElem-1)*fun%nComponents + iComp
3701		- real(kind=rk), intent(out) :: res(:)
3702		- ! ---------------------------------------------------------------------------
3703		- !> Function pointer to perform specific operation.
3704		- procedure(mus_derive_fromPDF), pointer :: fnCalcPtr
3705		- ! ---------------------------------------------------------------------------
3706		-
3707		- fnCalcPtr => mus_derivevelocity
3708		-
3709		- call mus_generic_varFromPDF_fromIndex( &
3710		- & fun = fun, &
3711		- & varSys = varSys, &
3712		- & time = time, &
3713		- & iLevel = iLevel, &
3714		- & idx = idx, &
3715		- & nVals = nVals, &
3716		- & fnCalcPtr = fnCalcPtr, &
3717		- & res = res )
3718		-
3719		- end subroutine deriveVelocity_fromIndex
3720		-! ****************************************************************************** !
3721		-
3722	3664
3723	3665	! ****************************************************************************** !
3724	3666	!> Initiates the calculation of pressure.

diff -r b6956abee5af -r 35d71a54ed5d source/derived/mus_derVarPos_module.f90

--- a/source/derived/mus_derVarPos_module.f90 Thu Jun 09 14:16:03 2022 +0200

+++ b/source/derived/mus_derVarPos_module.f90 Tue Aug 30 12:25:45 2022 +0200

		@@ -43,6 +43,8 @@
43	43	public :: mus_derive_FromMacro_dummy
44	44	public :: mus_derive_FromState_dummy
45	45	public :: mus_derive_FromPreColState_dummy
	46	+ public :: derive_equilFromAux_dummy
	47	+ public :: derive_auxfromstate_dummy
46	48
47	49	!> This type stores the position of each variable in the global sys
48	50	type mus_derVarPos_type

diff -r b6956abee5af -r 35d71a54ed5d source/derived/mus_transport_var_module.f90

--- a/source/derived/mus_transport_var_module.f90 Thu Jun 09 14:16:03 2022 +0200

+++ b/source/derived/mus_transport_var_module.f90 Tue Aug 30 12:25:45 2022 +0200

		@@ -70,6 +70,7 @@
70	70	public :: mus_create_poss_transVar
71	71	public :: mus_load_transport_var
72	72	public :: mus_init_transport_var
	73	+ public :: get_transport_params
73	74
74	75	! ***************************************************************************!
75	76	!> Description contains index to access value using variable function

diff -r b6956abee5af -r 35d71a54ed5d source/intp/mus_interpolate_compact_module.fpp

--- a/source/intp/mus_interpolate_compact_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/intp/mus_interpolate_compact_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -72,7 +72,6 @@
72	72
73	73	private
74	74
75		- public :: unitTest_interpolate_quadraticCompact
76	75	public :: fillMyGhostsFromFiner_quadraticCompact2d
77	76	public :: fillFinerGhostsFromMe_quadraticCompact2d
78	77	public :: fillMyGhostsFromFiner_quadraticCompact3d

		@@ -1119,109 +1118,6 @@
1119	1118
1120	1119
1121	1120	! ****************************************************************************** !
1122		- !>
1123		- !!
1124		- subroutine unitTest_interpolate_quadraticCompact( iCase, passed )
1125		- ! ---------------------------------------------------------------------------
1126		- !>
1127		- integer, intent(in) :: iCase
1128		- !>
1129		- logical, intent(out) :: passed
1130		- ! ---------------------------------------------------------------------------
1131		- ! non-equilibrium part of the resulting pdf
1132		- real(kind=rk) :: sourceMom( 9, 4 )
1133		- real(kind=rk) :: targetMom( 9 ) ! non-equilibrium part of the resulting pdf
1134		- real(kind=rk) :: refX(2) ! reference values
1135		- real(kind=rk) :: error(4) ! error values
1136		- integer :: nSourceElems, SE, SW, NE, NW
1137		- ! ---------------------------------------------------------------------------
1138		- passed = .false.
1139		- error = 0._rk
1140		- nSourceElems = 4
1141		- write(logUnit(1),*)' Performing unit test for interpolation moment '// &
1142		- & 'gradient routine'
1143		- write(logUnit(1),*)' Current case for child ', iCase
1144		-
1145		- select case( iCase )
1146		- case( 1, 5)
1147		- SW = 4
1148		- SE = 3
1149		- NW = 2
1150		- NE = 1
1151		- case( 2, 6)
1152		- SW = 2
1153		- SE = 4
1154		- NW = 1
1155		- NE = 3
1156		- case( 3, 7)
1157		- SW = 3
1158		- SE = 1
1159		- NW = 4
1160		- NE = 2
1161		- case( 4, 8)
1162		- SW = 1
1163		- SE = 2
1164		- NW = 3
1165		- NE = 4
1166		- end select
1167		-
1168		- ! sourceMom(9,4)
1169		- sourceMom = 0._rk
1170		- sourceMom( 1, : ) = 1._rk
1171		- sourceMom( 3, : ) = 0.1_rk
1172		-?? if( PUSH ) then
1173		- sourceMom( 6, SW ) = -0.074074074074074_rk ! SW
1174		- sourceMom( 6, SE ) = -0.037037037037037_rk ! SE
1175		- sourceMom( 6, NW ) = 0.074074074074074_rk ! NW
1176		- sourceMom( 6, NE ) = 0.037037037037037_rk ! NE
1177		-?? else
1178		- sourceMom( 6, SW ) = 0.059259259259259_rk ! SW
1179		- sourceMom( 6, SE ) = 0.029629629629630_rk ! SE
1180		- sourceMom( 6, NW ) = -0.059259259259259_rk ! NW
1181		- sourceMom( 6, NE ) = -0.029629629629630_rk ! NE
1182		-?? endif
1183		- refX(1) = 0.05625_rk
1184		- refX(2) = 0.1_rk
1185		- ! targetMom(1:2) = mus_interpolate_quadraticCompact2d_leastSq( &
1186		- ! & sourceMom(2:3, 1:nSourceElems), &
1187		- ! & (/0.25_rk, 0.25_rk/), sourceMom(4:6, 1:nSourceElems), &
1188		- ! & nSourceElems, matrix )
1189		- error(1:2) = (refX(1:2)-targetMom(1:2))/refX(1:2)*100._rk
1190		-?? if( PUSH ) then
1191		-?? else
1192		- write(logUnit(6),*)'X reference result ', refX(1), ' intp ', targetMom(1),&
1193		- & ' Error [%] ', error(1)
1194		- write(logUnit(6),*)'Y reference result ', refX(2), ' intp ', targetMom(2),&
1195		- & ' Error [%] ', error(2)
1196		-?? endif
1197		-
1198		- refX(1) = 0.075_rk
1199		- refX(2) = 0.1_rk
1200		- ! targetMom(1:2) = mus_interpolate_quadraticCompact2d_leastSq( &
1201		- ! & sourceMom(2:3, 1:nSourceElems), &
1202		- ! & (/0.5_rk, 0.5_rk/), sourceMom(4:6, 1:nSourceElems), &
1203		- ! & nSourceElems, matrix )
1204		- error(3:4) = (refX(1:2)-targetMom(1:2))/refX(1:2)*100._rk
1205		-
1206		-?? if( PUSH ) then
1207		-?? else
1208		- write(logUnit(6),*)'X reference result ', refX(1), ' intp ', targetMom(1),&
1209		- & ' Error [%] ', error(3)
1210		- write(logUnit(6),*)'Y reference result ', refX(2), ' intp ', targetMom(2),&
1211		- & ' Error [%] ', error(4)
1212		-?? endif
1213		-
1214		- if( abs( maxval( error ) ) > 0.00001_rk ) then
1215		- passed = .false.
1216		- else
1217		- passed = .true.
1218		- endif
1219		-
1220		- end subroutine unitTest_interpolate_quadraticCompact
1221		-! ****************************************************************************** !
1222		-
1223		-
1224		-! ****************************************************************************** !
1225	1121	!> Calculate the equilibrium distribution function in all directions
1226	1122	!!
1227	1123	!! The equilibrium distribution function is:\n

diff -r b6956abee5af -r 35d71a54ed5d source/intp/mus_interpolate_d3q19_module.fpp

--- a/source/intp/mus_interpolate_d3q19_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/intp/mus_interpolate_d3q19_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -454,69 +454,6 @@
454	454	end subroutine fillCoarser_compactd3q19
455	455	! **************************************************************************** !
456	456
457		-! **************************************************************************** !
458		- pure function getStrain( f, rho, vel, omega, cxDir ) result( S )
459		- ! -------------------------------------------------------------------- !
460		- !> stencil layout
461		- integer, intent(in) :: cxDir(3,QQ)
462		- !> pdf array ( post-collision value )
463		- real(kind=rk), intent(in) :: f(QQ), rho, vel(3)
464		- !> relaxation parameter
465		- real(kind=rk), intent(in) :: omega
466		- !> output array: strain rate tensor
467		- real(kind=rk) :: S(3,3)
468		- ! -------------------------------------------------------------------- !
469		- real(kind=rk) :: fac
470		- ! -------------------------------------------------------------------- !
471		-
472		- S(1,1) = - f(1) - f(4) - sum(f(11:18)) &
473		- & + vel(1) * vel(1) + cs2 * rho
474		- S(2,2) = - f(2) - f(5) - sum(f(7:10)) - sum(f(15:18)) &
475		- & + vel(2) * vel(2) + cs2 * rho
476		- S(3,3) = - f(3) - f(6) - sum(f(7:10)) - sum(f(11:14)) &
477		- & + vel(3) * vel(3) + cs2 * rho
478		-
479		- S(2,1) = - f(15) + f(16) + f(17) - f(18) + vel(2) * vel(1)
480		- S(3,2) = - f( 7) + f( 8) + f( 9) - f(10) + vel(3) * vel(2)
481		- S(3,1) = - f(11) + f(12) + f(13) - f(14) + vel(3) * vel(1)
482		- S(1,2) = S(2,1)
483		- S(2,3) = S(3,2)
484		- S(1,3) = S(3,1)
485		-
486		- ! Multiply factor and convert to pre-collision value
487		- fac = omega * cs2inv / ?post2pre?( omega ) * div1_2
488		- s = s * fac
489		-
490		- end function getStrain
491		-! **************************************************************************** !
492		-
493		-! **************************************************************************** !
494		- pure function getNEq( S, omega, cxDirRK, weight ) result( nEq )
495		- ! -------------------------------------------------------------------- !
496		- !> Strain rate tensor. It is a symmetric 3x3 matrix
497		- real(kind=rk), intent(in) :: S(3,3)
498		- real(kind=rk), intent(in) :: cxDirRK(3,QQ)
499		- real(kind=rk), intent(in) :: weight(QQ)
500		- real(kind=rk), intent(in) :: omega
501		- real(kind=rk) :: nEq(QQ)
502		- ! -------------------------------------------------------------------- !
503		- integer :: iDir
504		- real(kind=rk) :: fac
505		- ! -------------------------------------------------------------------- !
506		-
507		- do iDir = 1, QQ
508		- nEq(iDir) = s(1,1) * ( cxDirRK(1,iDir) * cxDirRK(1,iDir) - cs2 ) &
509		- & + s(2,2) * ( cxDirRK(2,iDir) * cxDirRK(2,iDir) - cs2 ) &
510		- & + s(3,3) * ( cxDirRK(3,iDir) * cxDirRK(3,iDir) - cs2 ) &
511		- & + s(1,2) * cxDirRK(1,iDir) * cxDirRK(2,iDir) * 2.0_rk &
512		- & + s(1,3) * cxDirRK(1,iDir) * cxDirRK(3,iDir) * 2.0_rk &
513		- & + s(2,3) * cxDirRK(2,iDir) * cxDirRK(3,iDir) * 2.0_rk
514		- end do
515		- fac = cs2inv / omega * ?pre2post?( omega )
516		- nEq(:) = - weight(:) * nEq(:) * fac
517		-
518		- end function getNEq
519		-! **************************************************************************** !
520	457
521	458	! **************************************************************************** !
522	459	subroutine calc_moments( state, nScalars, nSize, elementList, nElems, &

diff -r b6956abee5af -r 35d71a54ed5d source/intp/mus_interpolate_debug_module.fpp

--- a/source/intp/mus_interpolate_debug_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/intp/mus_interpolate_debug_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -90,28 +90,28 @@
90	90	public :: do_nothing
91	91	public :: do_nothing_arbi
92	92
93		-?? if ( .not. SOA) then
94		- ! public :: fillMyGhostsFromFiner_average
95		- ! public :: fillFinerGhostsFromMe_average
	93	+?? if (.not. SOA) then
	94	+ public :: fillMyGhostsFromFiner_average
	95	+ public :: fillFinerGhostsFromMe_average
96	96
97		- ! public :: fillMyGhostsFromFiner_debug
98		- ! public :: fillFinerGhostsFromMe_debug
	97	+ public :: fillMyGhostsFromFiner_debug
	98	+ public :: fillFinerGhostsFromMe_debug
99	99
100		- ! public :: fillMyGhostsFromFiner_copyFirst
101		- ! public :: fillFinerGhostsFromMe_copyFirst
	100	+ public :: fillMyGhostsFromFiner_copyFirst
	101	+ public :: fillFinerGhostsFromMe_copyFirst
102	102
103	103	public :: fillMyGhostsFromFiner_TGV2D
104	104	public :: fillFinerGhostsFromMe_TGV2D
105	105
106		- ! public :: fillMyGhostsFromFiner_TGV3D
107		- ! public :: fillFinerGhostsFromMe_TGV3D
	106	+ public :: fillMyGhostsFromFiner_TGV3D
	107	+ public :: fillFinerGhostsFromMe_TGV3D
108	108	?? endif
109	109
110	110	public :: TGV_2D
111	111
112	112	real(kind=rk), parameter :: debugValue = 1.0d0
113	113
114		- contains
	114	+contains
115	115
116	116	! ****************************************************************************** !
117	117	!> Fill GhostFromFiner elements on my level with debug value

diff -r b6956abee5af -r 35d71a54ed5d source/mus_construction_module.fpp

--- a/source/mus_construction_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/mus_construction_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -166,11 +166,11 @@
166	166	! !!
167	167	! !! # Additional Tasks
168	168	! !!
169		- ! !! - receive [[tem_construction_module:tem_buildhorizontaldependencies]]
	169	+ ! !! - receive [[tem_construction_module:tem_build_horizontaldependencies]]
170	170	! !! "horizontal"
171	171	! !! (within a level for the element updates)
172		- ! !! - and [[tem_construction:tem_buildverticaldependencies]] "vertical"
173		- ! !! dependencies (between levels for ghost-interpolations).
	172	+ ! !! - and [[tem_construction_module:tem_build_verticaldependencies]]
	173	+ ! !! "vertical" dependencies (between levels for ghost-interpolations).
174	174	! !! - The main state vector and the neighbor lists on which the kernel then
175	175	! !! acts is created
176	176	! !! - The MPI buffers are created.

diff -r b6956abee5af -r 35d71a54ed5d source/mus_debug_tools_module.fpp

--- a/source/mus_debug_tools_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/mus_debug_tools_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -48,6 +48,8 @@
48	48	private
49	49
50	50	public :: dumpPdfAll
	51	+ public :: dumpPdfSingleElem
	52	+ public :: dumpPdfSingleElemSAVE
51	53
52	54	contains
53	55

diff -r b6956abee5af -r 35d71a54ed5d source/mus_derivedQuantities_module.fpp

--- a/source/mus_derivedQuantities_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/mus_derivedQuantities_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -257,70 +257,44 @@
257	257	! ****************************************************************************** !
258	258
259	259
260		-! ****************************************************************************** !
261		- !> Calculate the velocity in all 3 directions
262		- !!
263		- pure function getVelocity_forElemFromState_Force( state, elem, force, &
264		- & dtLB, stencil, varPos, nScalars ) result( vel )
265		- ! ---------------------------------------------------------------------------
266		- real(kind=rk), intent(in) :: state(:) !< state array of a level
267		- type(tem_stencilHeader_type), intent(in) :: stencil
268		- real(kind=rk), intent(in) :: force(3)
269		- real(kind=rk), intent(in) :: dtLB
270		- integer, intent(in) :: elem
271		- integer, intent(in) :: varPos(:) !< varPos of current field variable
272		- integer, intent(in) :: nScalars !< number of scalars in global system
273		- real(kind=rk) :: vel(3) !< return value
274		- ! ---------------------------------------------------------------------------
275		- real(kind=rk) :: dens
276		- integer :: iDir
277		- ! ---------------------------------------------------------------------------
278		- integer :: nElems
279		- ! ---------------------------------------------------------------------------
280		- nElems = size( state ) / nScalars
281		-
282		- vel = 0._rk
283		- dens = 0._rk
284		- do iDir = 1,stencil%QQ
285		- vel(:) = vel(:) + state( ?IDX?( varPos(iDir), elem, nScalars, nElems)) &
286		- & * stencil%cxDirRK( :, iDir ) &
287		- ! Forcing Term
288		- & + dtLB0.5_rkforce(:)
289		-
290		- dens = dens + state( ?IDX?( varPos(iDir), elem, nScalars, nElems))
291		- enddo
292		- vel = vel / dens
293		-
294		- end function getVelocity_forElemFromState_Force
295		-! ****************************************************************************** !
	260	+!!! ****************************************************************************** !
	261	+!! !> Calculate the velocity in all 3 directions
	262	+!! !!
	263	+!! pure function getVelocity_forElemFromState_Force( state, elem, force, &
	264	+!! & dtLB, stencil, varPos, nScalars ) result( vel )
	265	+!! ! ---------------------------------------------------------------------------
	266	+!! real(kind=rk), intent(in) :: state(:) !< state array of a level
	267	+!! type(tem_stencilHeader_type), intent(in) :: stencil
	268	+!! real(kind=rk), intent(in) :: force(3)
	269	+!! real(kind=rk), intent(in) :: dtLB
	270	+!! integer, intent(in) :: elem
	271	+!! integer, intent(in) :: varPos(:) !< varPos of current field variable
	272	+!! integer, intent(in) :: nScalars !< number of scalars in global system
	273	+!! real(kind=rk) :: vel(3) !< return value
	274	+!! ! ---------------------------------------------------------------------------
	275	+!! real(kind=rk) :: dens
	276	+!! integer :: iDir
	277	+!! ! ---------------------------------------------------------------------------
	278	+!! integer :: nElems
	279	+!! ! ---------------------------------------------------------------------------
	280	+!! nElems = size( state ) / nScalars
	281	+!!
	282	+!! vel = 0._rk
	283	+!! dens = 0._rk
	284	+!! do iDir = 1,stencil%QQ
	285	+!! vel(:) = vel(:) + state( ?IDX?( varPos(iDir), elem, nScalars, nElems)) &
	286	+!! & * stencil%cxDirRK( :, iDir ) &
	287	+!! ! Forcing Term
	288	+!! & + dtLB0.5_rkforce(:)
	289	+!!
	290	+!! dens = dens + state( ?IDX?( varPos(iDir), elem, nScalars, nElems))
	291	+!! enddo
	292	+!! vel = vel / dens
	293	+!!
	294	+!! end function getVelocity_forElemFromState_Force
	295	+!!! ****************************************************************************** !
296	296
297	297
298		-! ****************************************************************************** !
299		- !> Calculate the momentum in all 3 directions for a subset of pdfs
300		- !! the subset is provided and must be of the size of DOFs per element
301		- !!
302		- pure function getMomentum_forPdfSubset_force( subset, force, dtLB, &
303		- & stencil, varPos ) result( mom )
304		- ! ---------------------------------------------------------------------------
305		- real(kind=rk), intent(in) :: force(3)
306		- type(tem_stencilHeader_type), intent(in) :: stencil
307		- real(kind=rk), intent(in) :: dtLB
308		- real(kind=rk), intent(in) :: subset(:)
309		- integer, intent(in) :: varPos(:) !< varPos of current field variable
310		- real(kind=rk) :: mom(3)!< return value
311		- ! ---------------------------------------------------------------------------
312		- integer :: iDir
313		- ! ---------------------------------------------------------------------------
314		-
315		- mom = 0._rk
316		- do iDir = 1,stencil%QQ
317		- mom(:) = mom(:) + subset(varPos(iDir)) * real(stencil%cxDir(:,iDir), rk) &
318		- ! Forcing Term
319		- & + dtLBdiv1_2force(:)
320		- enddo
321		-
322		- end function getMomentum_forPdfSubset_force
323		-! ****************************************************************************** !
324	298
325	299
326	300	! ****************************************************************************** !

		@@ -396,34 +370,6 @@
396	370	! ****************************************************************************** !
397	371
398	372
399		-! ****************************************************************************** !
400		- !> Incompressible formulation of the equilibrium for specific direction.
401		- !!
402		- !! @warning This function is deprecated. Use the macro EqDir_incomp instead.
403		- pure function getEqByDensVelPerDir_incomp( dens, vel, cx, weight ) &
404		- & result( equil )
405		- ! --------------------------------------------------------------------------
406		- real(kind=rk), intent(in) :: dens
407		- real(kind=rk), intent(in) :: vel(3)
408		- real(kind=rk), intent(in) :: cx(3)
409		- real(kind=rk), intent(in) :: weight
410		- real(kind=rk) :: equil !< return value
411		- ! --------------------------------------------------------------------------
412		- real(kind=rk) :: ucx, usq
413		- ! --------------------------------------------------------------------------
414		- ! square of velocity
415		- usq = vel(1)vel(1) + vel(2)vel(2) + vel(3)*vel(3)
416		-
417		- ! velocity times lattice unit velocity
418		- ucx = cx(1) * vel(1) + cx(2) * vel(2) + cx(3) * vel(3)
419		-
420		- ! calculate equilibrium density
421		- equil = weight * ( dens + rho0(ucxcs2inv &
422		- & + ucxucxcs2invcs2invdiv1_2 &
423		- & - usqcs2invdiv1_2 ) )
424		-
425		- end function getEqByDensVelPerDir_incomp
426		-! ****************************************************************************** !
427	373
428	374	! ****************************************************************************** !
429	375	!> Calculate the equilibrium distribution function in all directions

		@@ -661,65 +607,65 @@
661	607	! ****************************************************************************** !
662	608
663	609
664		-! ****************************************************************************** !
665		- !> Calculate the shear rate tensor (strain rate) by acoustic scaling.
666		- !! @todo: This function actually uses diffusive scaling to calculate shear
667		- !! rate.
668		- !!
669		- pure function getShearRateTensor_acoustic_forPdfSubset( subset, omega, &
670		- & layout, incompressible ) result( S )
671		- ! ---------------------------------------------------------------------------
672		- type(mus_scheme_layout_type), intent(in) :: layout !scheme layout
673		- real(kind=rk), intent(in) :: subset(:) !< pdf array
674		- real(kind=rk), intent(in) :: omega
675		- real(kind=rk) :: S(3,3)
676		- logical, intent(in), optional :: incompressible
677		- ! ---------------------------------------------------------------------------
678		- real(kind=rk) :: vel(3) ! velocity components
679		- real(kind=rk) :: diagVal(3,3), rho, rho0
680		- real(kind=rk) :: fTmp(layout%fStencil%QQ), rhoD
681		- integer :: iDir, iVal, jVal, order(3)
682		- logical :: incomp
683		- ! ---------------------------------------------------------------------------
684		- incomp = .false.
685		- if ( present( incompressible )) incomp = incompressible
686		-
687		- Rho = 0._rk
688		- Vel = 0._rk
689		- do iDir = 1, layout%fStencil%QQ
690		- fTmp( iDir ) = subset( iDir )
691		- vel(:) = vel(:) + fTmp( iDir ) * dble(layout%fStencil%cxDir(:,iDir))
692		- end do
693		- rho = sum( fTmp(:) )
694		-
695		- if ( .not. incomp ) then
696		- vel = vel / rho
697		- rhoD = rho
698		- else
699		- rhoD = rho0
700		- end if
701		-
702		- ! Get the second velocity moments of the source element's pdf
703		- diagVal(:,:) = 0._rk
704		- diagVal(1,1) = cs2*Rho
705		- diagVal(2,2) = cs2*Rho
706		- diagVal(3,3) = cs2*Rho
707		- do jVal = 1, layout%fStencil%nDims
708		- do iVal = 1, layout%fStencil%nDims
709		- order = 0
710		- order(iVal) = order(iVal) +1
711		- order(jVal) = order(jVal) +1
712		- S(iVal,jVal) = get_moment( layout%fStencil%QQ, layout%fStencil%cxDir, order, fTmp)
713		-
714		- ! Now compute the S(1) from the second velocity moment
715		- S(iVal,jVal) = rhoD * Vel(iVal) * Vel(jVal) + diagVal(iVal,jVal) - S(iVal,jVal)
716		- end do
717		- end do
718		-
719		- S(:,:) = S(:,:) * omega * cs2inv * convPrePost(omega) * div1_2
720		-
721		- end function getShearRateTensor_acoustic_forPdfSubset
722		-! ****************************************************************************** !
	610	+!!! ****************************************************************************** !
	611	+!! !> Calculate the shear rate tensor (strain rate) by acoustic scaling.
	612	+!! !! @todo: This function actually uses diffusive scaling to calculate shear
	613	+!! !! rate.
	614	+!! !!
	615	+!! pure function getShearRateTensor_acoustic_forPdfSubset( subset, omega, &
	616	+!! & layout, incompressible ) result( S )
	617	+!! ! ---------------------------------------------------------------------------
	618	+!! type(mus_scheme_layout_type), intent(in) :: layout !scheme layout
	619	+!! real(kind=rk), intent(in) :: subset(:) !< pdf array
	620	+!! real(kind=rk), intent(in) :: omega
	621	+!! real(kind=rk) :: S(3,3)
	622	+!! logical, intent(in), optional :: incompressible
	623	+!! ! ---------------------------------------------------------------------------
	624	+!! real(kind=rk) :: vel(3) ! velocity components
	625	+!! real(kind=rk) :: diagVal(3,3), rho, rho0
	626	+!! real(kind=rk) :: fTmp(layout%fStencil%QQ), rhoD
	627	+!! integer :: iDir, iVal, jVal, order(3)
	628	+!! logical :: incomp
	629	+!! ! ---------------------------------------------------------------------------
	630	+!! incomp = .false.
	631	+!! if ( present( incompressible )) incomp = incompressible
	632	+!!
	633	+!! Rho = 0._rk
	634	+!! Vel = 0._rk
	635	+!! do iDir = 1, layout%fStencil%QQ
	636	+!! fTmp( iDir ) = subset( iDir )
	637	+!! vel(:) = vel(:) + fTmp( iDir ) * dble(layout%fStencil%cxDir(:,iDir))
	638	+!! end do
	639	+!! rho = sum( fTmp(:) )
	640	+!!
	641	+!! if ( .not. incomp ) then
	642	+!! vel = vel / rho
	643	+!! rhoD = rho
	644	+!! else
	645	+!! rhoD = rho0
	646	+!! end if
	647	+!!
	648	+!! ! Get the second velocity moments of the source element's pdf
	649	+!! diagVal(:,:) = 0._rk
	650	+!! diagVal(1,1) = cs2*Rho
	651	+!! diagVal(2,2) = cs2*Rho
	652	+!! diagVal(3,3) = cs2*Rho
	653	+!! do jVal = 1, layout%fStencil%nDims
	654	+!! do iVal = 1, layout%fStencil%nDims
	655	+!! order = 0
	656	+!! order(iVal) = order(iVal) +1
	657	+!! order(jVal) = order(jVal) +1
	658	+!! S(iVal,jVal) = get_moment( layout%fStencil%QQ, layout%fStencil%cxDir, order, fTmp)
	659	+!!
	660	+!! ! Now compute the S(1) from the second velocity moment
	661	+!! S(iVal,jVal) = rhoD * Vel(iVal) * Vel(jVal) + diagVal(iVal,jVal) - S(iVal,jVal)
	662	+!! end do
	663	+!! end do
	664	+!!
	665	+!! S(:,:) = S(:,:) * omega * cs2inv * convPrePost(omega) * div1_2
	666	+!!
	667	+!! end function getShearRateTensor_acoustic_forPdfSubset
	668	+!!! ****************************************************************************** !
723	669
724	670
725	671	! ****************************************************************************** !

		@@ -908,69 +854,6 @@
908	854	! ****************************************************************************** !
909	855
910	856
911		-! ****************************************************************************** !
912		- !> author: Jiaxing Qi
913		- !! Calculate the viscous shear stress (exclude pressure)
914		- !!
915		- !! The shear stress formula is:\n
916		- !! \[
917		- !! \tau_{\alpha \beta}=
918		- !! -(1-\frac{\omega}{2}) \sum_{i} f^{neq}_{i} c_{i\alpha} c_{i\beta}
919		- !! \]\n
920		- !! where \( \tau_{\alpha \beta} \) is the stress
921		- !! in the \(\beta\)-direction on a face normal to the \(\alpha\)-axis,\n
922		- !! \( f^{neq}_i = f_i - f^{eq}_i \) is the non-equilibirium density.\n
923		- !! For more information, please refer to:\n
924		- !! Krueger T, Varnik F, Raabe D. Shear stress in lattice Boltzmann
925		- !! simulations. Physical Review E. 2009;79(4):1-14.
926		- !!
927		- !! Notice:\n
928		- !! Normally shear stress should be calculated by PRE-collision pdf.\n
929		- !! But this routine utilize POST-collision pdf (SAVE)!
930		- !!
931		- pure function getShearStressPost( state, neigh, elem, omega, layout, iField, &
932		- & nScalars ) result( tau )
933		- ! ---------------------------------------------------------------------------
934		- type(mus_scheme_layout_type), intent(in) :: layout !scheme layout
935		- real(kind=rk), intent(in) :: state(:) !< pdf array
936		- real(kind=rk), intent(in) :: omega
937		- integer, intent(in) :: neigh(:) !< connectivity vector
938		- integer, intent(in) :: elem !< treeID of target element
939		- integer, intent(in) :: iField !< current field
940		- integer, intent(in) :: nScalars !< number of scalars in global system
941		- real(kind=rk) :: tau(6) !< Shear stress includes xx, yy, zz, xy, yz, xz
942		- ! ---------------------------------------------------------------------------
943		- ! local variables
944		- real(kind=rk) :: equil(layout%fStencil%QQ), nonEq(layout%fStencil%QQ)
945		- real(kind=rk) :: rho, vel(3)
946		- real(kind=rk) :: fTmp(layout%fStencil%QQ) !< pdf array of current element
947		- integer :: iDir
948		- ! ---------------------------------------------------------------------------
949		- integer :: nElems, QQ
950		- ! ---------------------------------------------------------------------------
951		- QQ = layout%fStencil%QQ
952		- nElems = size( neigh ) / QQ
953		-
954		- rho = 0._rk
955		- vel = 0._rk
956		- do iDir = 1, QQ
957		- ! use POST-collision pdf
958		- fTmp(iDir) = state( ?SAVE?( iDir, iField, elem, QQ, nScalars, nElems, neigh ) )
959		- ! compute density and velocity
960		- rho = rho + fTmp(iDir)
961		- vel(:) = vel(:) + fTmp(iDir) * layout%fStencil%cxDirRK(:,iDir)
962		- end do
963		-
964		- ! compute Eq and nonEq
965		- equil(:) = getEquilibrium( rho, vel, layout )
966		- nonEq = equil - fTmp
967		-
968		- ! compute shear stress
969		- tau(:) = secondMom( layout%fStencil%cxcx(:,:), nonEq(:), QQ )
970		- tau(:) = ( omega * div1_2 - 1._rk ) * tau(:)
971		-
972		- end function getShearStressPost
973		-! ****************************************************************************** !
974	857
975	858	! ****************************************************************************** !
976	859	!> author: Jiaxing Qi

		@@ -1064,36 +947,6 @@
1064	947	end function getWSS
1065	948	! ****************************************************************************** !
1066	949
1067		-! ****************************************************************************** !
1068		- !> author: Jiaxing Qi
1069		- !! Calculate the wall shear stress (WSS)
1070		- !!
1071		- !! @todo: add formule and reference!
1072		- function getWSS_vonMises( state, neigh, elem, omega, layout, iField, &
1073		- & nScalars ) result( wss )
1074		- ! ---------------------------------------------------------------------------
1075		- type(mus_scheme_layout_type), intent(in) :: layout !scheme layout
1076		- real(kind=rk), intent(in) :: state(:)
1077		- integer, intent(in) :: neigh(:) !< connectivity vector
1078		- real(kind=rk), intent(in) :: omega
1079		- integer, intent(in) :: elem
1080		- integer, intent(in) :: iField !< current field
1081		- integer, intent(in) :: nScalars !< number of scalars in global system
1082		- real(kind=rk) :: wss !< return value
1083		- ! ---------------------------------------------------------------------------
1084		- ! local variables
1085		- real(kind=rk) :: tau(6) ! shear stress components
1086		- ! ---------------------------------------------------------------------------
1087		- wss = 0._rk
1088		- tau(:) = getShearstressPost( state, neigh, elem, omega, layout, iField, &
1089		- & nScalars )
1090		- ! Check wikipedia article on von Mises stress criterion
1091		- wss = (tau(1)-tau(2))2 + (tau(2)-tau(3))2 + (tau(1)-tau(3))**2 &
1092		- & + 6._rk( tau(4)tau(4) + tau(5)tau(5) + tau(6)tau(6))
1093		- wss = sqrt( wss * div1_2 )
1094		-
1095		- end function getWSS_vonMises
1096		-! ****************************************************************************** !
1097	950
1098	951
1099	952	! ****************************************************************************** !

diff -r b6956abee5af -r 35d71a54ed5d source/mus_flow_module.fpp

--- a/source/mus_flow_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/mus_flow_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -1357,77 +1357,6 @@
1357	1357	! ****************************************************************************** !
1358	1358
1359	1359
1360		- ! **************************************************************************** !
1361		- !> This routine initialize omega values in state vector for nonNewtonian fluid
1362		- !!
1363		- subroutine mus_init_omega( state, tree, nElems, nSize, varSys, omegaPos, &
1364		- & total, ic )
1365		- ! ---------------------------------------------------------------------------
1366		- real(kind=rk), intent(inout) :: state(:) !< state vector
1367		- !> treelmesh
1368		- type( treelmesh_type ), intent(in) :: tree
1369		- !> initial condition
1370		- type( tem_ini_condition_type ) :: ic
1371		- !> Number of Elements
1372		- integer, intent(in) :: nElems
1373		- !> Number of Elements as Size
1374		- integer, intent(in) :: nSize
1375		- !> variable system
1376		- type( tem_varSys_type ), intent(in) :: varSys
1377		- !> Position of omega variable in varSys
1378		- integer, intent(in) :: omegaPos
1379		- !> total list of elements
1380		- integer(kind=long_k), intent(in) :: total(:)
1381		- ! ---------------------------------------------------------------------------
1382		- real(kind=rk), allocatable :: omegas(:) ! omega values from ic
1383		- real(kind=rk), allocatable :: coord(:,:) ! coordinates
1384		- integer :: iElem, iChunk, nChunks, chunkSize, nChunkElems, elemPos, elemoff
1385		- integer :: nScalars, posInState
1386		- ! ---------------------------------------------------------------------------
1387		-
1388		- write(logUnit(1),"(A)") "Initialize omega by omegas from initial condition."
1389		-
1390		- ! iElem = nSize
1391		- nScalars = varSys%nScalars
1392		- posInState = varSys%method%val(omegaPos)%state_varPos(1)
1393		- write(logUnit(7),"(A,I0)") "omega position in state: ", posInState
1394		-
1395		- ! find chunksize and number of chunks required for initialzation
1396		- chunkSize = io_buffer_size / nScalars
1397		- nChunks = ceiling( real(nElems, rk) / real(chunkSize, rk) )
1398		-
1399		- do iChunk = 1, nChunks
1400		- ! Number of elements read so far in previous chunks.
1401		- elemOff = ( (iChunk-1)*chunksize )
1402		- nChunkElems = min(chunkSize, nElems - elemOff)
1403		- allocate( omegas(nChunkElems) )
1404		- allocate( coord( nChunkElems, 3 ) )
1405		-
1406		- do iElem = 1, nChunkElems
1407		- ! Calculate the coordinates
1408		- elemPos = elemOff + iElem
1409		- coord(iElem,1:3) = tem_BaryOfId( tree, total( elemPos ) )
1410		- end do
1411		-
1412		- ! obtain omega values from initial condition
1413		- omegas(:) = tem_spatial_for( me = ic%ini_state(11), &
1414		- & coord = coord, &
1415		- & n = nChunkElems )
1416		-
1417		- do iElem = 1, nChunkElems
1418		- elemPos = elemOff + iElem
1419		- state( ?IDX?( posInState, elemPos, nScalars, nSize ) ) = omegas(iElem)
1420		- ! write(logUnit(9),"(A,F10.5)") 'omega: ', omegas(iElem)
1421		- end do ! iElem
1422		-
1423		- deallocate(omegas)
1424		- deallocate(coord)
1425		-
1426		- end do ! iChunk
1427		- ! call tem_abort()
1428		-
1429		- end subroutine mus_init_omega
1430		- ! **************************************************************************** !
1431	1360
1432	1361	! ****************************************************************************** !
1433	1362	!> Initialize the isothermal acEq flow from density and velocity\n

diff -r b6956abee5af -r 35d71a54ed5d source/mus_harvesting/mus_hvs_construction_module.f90

--- a/source/mus_harvesting/mus_hvs_construction_module.f90 Thu Jun 09 14:16:03 2022 +0200

+++ b/source/mus_harvesting/mus_hvs_construction_module.f90 Tue Aug 30 12:25:45 2022 +0200

		@@ -75,11 +75,11 @@
75	75	!!
76	76	!! # Additional Tasks
77	77	!!
78		- !! - receive [[tem_construction_module:tem_buildhorizontaldependencies]]
	78	+ !! - receive [[tem_construction_module:tem_build_horizontaldependencies]]
79	79	!! "horizontal"
80	80	!! (within a level for the element updates)
81		- !! - and [[tem_construction:tem_buildverticaldependencies]] "vertical"
82		- !! dependencies (between levels for ghost-interpolations).
	81	+ !! - and [[tem_construction_module:tem_build_verticaldependencies]] "vertical"
	82	+ !! dependencies (between levels for ghost-interpolations).
83	83	!! - The main state vector and the neighbor lists on which the kernel then
84	84	!! acts is created
85	85	!! - The MPI buffers are created.

diff -r b6956abee5af -r 35d71a54ed5d source/mus_mrtRelaxation_module.fpp

--- a/source/mus_mrtRelaxation_module.fpp Thu Jun 09 14:16:03 2022 +0200

+++ b/source/mus_mrtRelaxation_module.fpp Tue Aug 30 12:25:45 2022 +0200

		@@ -42,6 +42,7 @@
42	42	public :: mus_assign_intp_nonEqScalingFacs_ptr
43	43	public :: mus_proc_mrt
44	44	public :: mus_proc_intp_nonEqScalingFacs
	45	+ public :: mus_intp_getNonEqScalingFacs
45	46	public :: mrt_d2q9
46	47	public :: mrt_d3q19
47	48	public :: mrt_d3q27

diff -r b6956abee5af -r 35d71a54ed5d source/turbulence/mus_WALE_module.f90

--- a/source/turbulence/mus_WALE_module.f90 Thu Jun 09 14:16:03 2022 +0200

+++ b/source/turbulence/mus_WALE_module.f90 Tue Aug 30 12:25:45 2022 +0200

		@@ -82,8 +82,6 @@
82	82	real(kind=rk):: gradU(3,3,vlen)
83	83	real(kind=rk):: gradU_sqr(3,3,vlen)
84	84	integer :: ndims
85		- integer :: leftngh(3), rightngh(3)
86		- real(kind=rk) :: leftvel(3,3), rightvel(3,3)
87	85	integer :: nChunks, iChunks, nChunkElems, low_bound, elempos
88	86	! --------------------------------------------------------------------------
89	87	! viscosity coeff

		@@ -187,14 +185,13 @@
187	185	real(kind=rk) :: gradU_sqr(2,2,vlen)
188	186	real(kind=rk) :: SR(3), Sd(3), onehalf_trSd, Sd_sqr, SR_sqr, OP1, OP2
189	187	integer :: ndims
190		- integer :: leftngh(2), rightngh(2)
191		- real(kind=rk) :: leftvel(2,2), rightvel(2,2)
192	188	integer :: nChunks, iChunks, nChunkElems, low_bound, elempos
193	189	real(kind=rk) :: visc_coeff
194	190	!> gradient of velocity
195	191	! --------------------------------------------------------------------------
196	192	visc_coeff = (turbConfig%coeff%C_w * dxL )**2.0_rk
197	193	ndims = 2
	194	+ nChunks = ceiling(real(nSolve, kind=rk) / real(vlen, kind=rk))
198	195
199	196	do iChunks = 1, nChunks
200	197	! calculate the end number of iElem loop

		@@ -213,7 +210,7 @@
213	210	! square of velocity gradient. gradU . gradU
214	211	gradU_sqr(:,:,iElem) = matmul(gradU(:,:,iElem), gradU(:,:,iElem))
215	212	end do !iElem
216		-
	213	+
217	214	do iElem = 1, nChunkElems
218	215	elempos = low_bound + iElem
219	216	! traceless symmetric part of the square of the velocity gradient tensor

diff -r b6956abee5af -r 35d71a54ed5d wscript

--- a/wscript Thu Jun 09 14:16:03 2022 +0200

+++ b/wscript Tue Aug 30 12:25:45 2022 +0200

		@@ -35,40 +35,53 @@
35	35	def subconf(conf):
36	36	conf.setenv('')
37	37	if not conf.options.no_harvesting:
38		- conf.env.build_hvs = True
	38	+ conf.env.build_hvs = True
39	39	else:
40		- conf.env.build_hvs = False
	40	+ conf.env.build_hvs = False
41	41
42	42	conf.env['with_ext_tdf'] = False
43	43	if conf.options.with_ext_tdf:
44		- conf.env['with_ext_tdf'] = True
	44	+ conf.env['with_ext_tdf'] = True
45	45
46	46	if not conf.env.LIB_PRECICE and conf.env['with_ext_tdf']:
47		- conf.setenv('')
48		- conf.setenv('cenv')
49		- # load c++ compiler for external thermodynamicFactor
50		- conf.load('compiler_cxx')
51		- # KM:todo set debug CXX flags only for debug variant
52		- #conf.env['CXXFLAGS'] = ['-g']
53		- conf.check(lib='stdc++', uselib_store='STDCXX', mandatory=True)
54		- # Need to have the libraries in the Fortran environment for linking
55		- conf.all_envs[''].LIB_STDCXX = conf.env.LIB_STDCXX
56		- conf.all_envs[''].LIBPATH_STDCXX = conf.env.LIBPATH_STDCXX
	47	+ conf.setenv('')
	48	+ conf.setenv('cenv')
	49	+ # load c++ compiler for external thermodynamicFactor
	50	+ conf.load('compiler_cxx')
	51	+ # KM:todo set debug CXX flags only for debug variant
	52	+ #conf.env['CXXFLAGS'] = ['-g']
	53	+ conf.check(lib='stdc++', uselib_store='STDCXX', mandatory=True)
	54	+ # Need to have the libraries in the Fortran environment for linking
	55	+ conf.all_envs[''].LIB_STDCXX = conf.env.LIB_STDCXX
	56	+ conf.all_envs[''].LIBPATH_STDCXX = conf.env.LIBPATH_STDCXX
57	57
58	58	if conf.options.libdmapp:
59		- conf.setenv('')
60		- conf.env['libdmapp'] = True
61		- conf.check_fc(lib='dmapp', uselib_store='DMAPP', mandatory=False)
	59	+ conf.setenv('')
	60	+ conf.env['libdmapp'] = True
	61	+ conf.check_fc(lib='dmapp', uselib_store='DMAPP', mandatory=False)
62	62
63	63	def configure(conf):
	64	+ from waflib import Logs
64	65	conf.setenv('')
65	66
66	67	# Compile flags are set in treelm!
67	68	# Check in treelm/wscript for the flags that are set, for the various
68	69	# available targets.
	70	+
69	71	conf.recurse('treelm')
70	72	subconf(conf)
71	73
	74	+ # Avoid some warnings in gfortran:
	75	+ if not conf.options.nowarn:
	76	+ for key, fenv in conf.all_envs.items():
	77	+ if fenv.FC_NAME == 'GFORTRAN':
	78	+ fenv.FCFLAGS.append('-Wno-unused-dummy-argument')
	79	+ fenv.FCFLAGS.append('-fmax-stack-var-size=131072')
	80	+
	81	+ Logs.warn('Musubi modified flags:')
	82	+ Logs.warn('Default flags: {0}'.format(' '.join(conf.all_envs[''].FCFLAGS)))
	83	+ Logs.warn('Debug flags: {0}'.format(' '.join(conf.all_envs['debug'].FCFLAGS)))
	84	+
72	85	conf.setenv('ford', conf.env)
73	86	conf.env.ford_mainpage = 'mus_mainpage.md'
74	87

		@@ -78,8 +91,8 @@
78	91	bld.add_group()
79	92
80	93	if bld.cmd != 'gendoxy':
81		- # Build Treelm and aotus recursive
82		- bld.recurse('treelm')
	94	+ # Build Treelm and aotus recursive
	95	+ bld.recurse('treelm')
83	96
84	97	# Build the Musubi objects
85	98	build_mus_objs(bld)

		@@ -115,24 +128,24 @@
115	128	# source files to compute thermodynamic factors
116	129	extLib_objs=[]
117	130	if bld.env.with_ext_tdf:
118		- ext_tf_source = bld.path.ant_glob('external/thermFactor/Density.cpp')
119		- ext_tf_source += bld.path.ant_glob('external/thermFactor/eNRTL.cpp')
120		- ext_tf_source += bld.path.ant_glob('external/thermFactor/initialize.cpp')
121		- ext_tf_source += bld.path.ant_glob('external/thermFactor/Matrixoperation.cpp')
122		- mus_sources += bld.path.ant_glob('source/mus_eNRTL_module.f90')
	131	+ ext_tf_source = bld.path.ant_glob('external/thermFactor/Density.cpp')
	132	+ ext_tf_source += bld.path.ant_glob('external/thermFactor/eNRTL.cpp')
	133	+ ext_tf_source += bld.path.ant_glob('external/thermFactor/initialize.cpp')
	134	+ ext_tf_source += bld.path.ant_glob('external/thermFactor/Matrixoperation.cpp')
	135	+ mus_sources += bld.path.ant_glob('source/mus_eNRTL_module.f90')
123	136
124		- bld(
125		- features = 'cxx',
126		- source = ext_tf_source,
127		- target = 'ext_tdf')
128		- extLib_objs.append('ext_tdf')
129		- extLib_objs.append('STDCXX')
	137	+ bld(
	138	+ features = 'cxx',
	139	+ source = ext_tf_source,
	140	+ target = 'ext_tdf')
	141	+ extLib_objs.append('ext_tdf')
	142	+ extLib_objs.append('STDCXX')
130	143	else:
131		- mus_sources += bld.path.ant_glob('source/mus_eNRTL_dummy.f90')
132		-
	144	+ mus_sources += bld.path.ant_glob('source/mus_eNRTL_dummy.f90')
	145	+
133	146	if bld.env.libdmapp:
134		- extLib_objs.append('DMAPP')
135		-
	147	+ extLib_objs.append('DMAPP')
	148	+
136	149	bld(
137	150	features = 'coco fc',
138	151	source = mus_sources,

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