UMatCache – NECI

Uses

- legacy_data
- sym_mod
- CPMDData
- procedure_pointers
- constants
- util_mod
- SystemData
- cpmdstub_mod
- orb_idx_mod
- sort_mod
- HElem
- MemoryManager

Variables

UMatCacheData UMatLabels nSlots nPairs nTypes nStates nBI_umat tSmallUMat iDumpCacheFlag nStatesDump tReadInCache UMat2D UMat3d UMat3dExch tUMat2D tDeferred_Umat2d INVBRR INVBRR2 NOCC FREEZETRANSFER nSlotsInit nMemInit UMatCacheFlag gen2CPMDInts nHits nMisses iCacheOvCount tTransGTID tTransFindx TransTable InvTransTable nAuxBasis nBasisPairs tDFInts DFCoeffs DFInts DFFitInts DFInvFitInts iDFMethod tagUMatCacheData tagUMatLabels tagOUMatCacheData tagOUMatLabels tagUMat2D tagTransTable tagInvTransTable tagDFCoeffs tagDFInts tagDFFitInts tagDFInvFitInts tagInvBRR tagInvBRR2

Functions

UMat2Ind UMatInd UMatInd_base UMatConj HasKPoints GTID spatial GETCACHEDUMATEL numBasisIndices nullUMat

Variables

Type	Visibility	Attributes		Name		Initial
real(kind=dp),	public,	Pointer	::	UMatCacheData(:,:,:)	=>	null()
integer,	public,	Pointer	::	UMatLabels(:,:)	=>	null()
integer,	public		::	nSlots
integer,	public		::	nPairs
integer,	public		::	nTypes
integer,	public		::	nStates
integer,	private		::	nBI_umat
logical,	public		::	tSmallUMat
integer,	public		::	iDumpCacheFlag
integer,	public		::	nStatesDump
logical,	public		::	tReadInCache
real(kind=dp),	public,	Pointer	::	UMat2D(:,:)	=>	null()
real(kind=dp),	private,	Pointer	::	UMat3d(:,:,:)	=>	null()
real(kind=dp),	private,	Pointer	::	UMat3dExch(:,:,:)	=>	null()
logical,	public		::	tUMat2D
logical,	public		::	tDeferred_Umat2d
integer,	private,	DIMENSION(:), POINTER	::	INVBRR	=>	null()
integer,	private,	DIMENSION(:), POINTER	::	INVBRR2	=>	null()
integer,	private		::	NOCC
logical,	public		::	FREEZETRANSFER
integer,	public		::	nSlotsInit
integer,	public		::	nMemInit
integer,	public		::	UMatCacheFlag
logical,	public		::	gen2CPMDInts
integer,	public		::	nHits
integer,	public		::	nMisses
integer,	private		::	iCacheOvCount
logical,	public		::	tTransGTID
logical,	public		::	tTransFindx
integer,	public,	Pointer	::	TransTable(:)	=>	null()
integer,	private,	Pointer	::	InvTransTable(:)	=>	null()
integer,	public		::	nAuxBasis
integer,	public		::	nBasisPairs
logical,	public		::	tDFInts
real(kind=dp),	public,	Pointer	::	DFCoeffs(:,:)	=>	null()
real(kind=dp),	public,	Pointer	::	DFInts(:,:)	=>	null()
real(kind=dp),	public,	Pointer	::	DFFitInts(:,:)	=>	null()
real(kind=dp),	public,	Pointer	::	DFInvFitInts(:,:)	=>	null()
integer,	public		::	iDFMethod
integer(kind=TagIntType),	private		::	tagUMatCacheData	=	0
integer(kind=TagIntType),	private		::	tagUMatLabels	=	0
integer(kind=TagIntType),	private		::	tagOUMatCacheData	=	0
integer(kind=TagIntType),	private		::	tagOUMatLabels	=	0
integer(kind=TagIntType),	public		::	tagUMat2D	=	0
integer(kind=TagIntType),	private		::	tagTransTable	=	0
integer(kind=TagIntType),	private		::	tagInvTransTable	=	0
integer(kind=TagIntType),	public		::	tagDFCoeffs	=	0
integer(kind=TagIntType),	public		::	tagDFInts	=	0
integer(kind=TagIntType),	public		::	tagDFFitInts	=	0
integer(kind=TagIntType),	public		::	tagDFInvFitInts	=	0
integer(kind=TagIntType),	private		::	tagInvBRR	=	0
integer(kind=TagIntType),	private		::	tagInvBRR2	=	0

Functions

public elemental function UMat2Ind(i, j, k, l) result(ind)

Arguments

Type	Intent		Name
integer,	intent(in)	::	i
integer,	intent(in)	::	j
integer,	intent(in)	::	k
integer,	intent(in)	::	l

Return Value integer(kind=int64)

public elemental function UMatInd(i, j, k, l) result(ind)

Arguments

Type	Intent		Name
integer,	intent(in)	::	i
integer,	intent(in)	::	j
integer,	intent(in)	::	k
integer,	intent(in)	::	l

Return Value integer(kind=int64)

private elemental function UMatInd_base(I, J, K, L, nBI) result(UMatInd)

Arguments

Type	Intent		Name
integer,	intent(in)	::	I
integer,	intent(in)	::	J
integer,	intent(in)	::	K
integer,	intent(in)	::	L
integer,	intent(in)	::	nBI

Return Value integer(kind=int64)

public elemental function UMatConj(I, J, K, L, val)

Arguments

Type	Intent		Name
integer,	intent(in)	::	I
integer,	intent(in)	::	J
integer,	intent(in)	::	K
integer,	intent(in)	::	L
real(kind=dp),	intent(in)	::	val

Return Value real(kind=dp)

public function HasKPoints()

Arguments

None

Return Value logical

public elemental function GTID(gInd) result(id)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	gInd

Return Value integer

public elemental function spatial(spin_orb) result(spat_orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	spin_orb

Return Value integer

public function GETCACHEDUMATEL(IDI, IDJ, IDK, IDL, UMATEL, ICACHE, ICACHEI, A, B, ITYPE)

Arguments

Type		Name
integer	::	IDI
integer	::	IDJ
integer	::	IDK
integer	::	IDL
real(kind=dp)	::	UMATEL
integer	::	ICACHE
integer	::	ICACHEI
integer	::	A
integer	::	B
integer	::	ITYPE

Return Value logical

public elemental function numBasisIndices(nBasis) result(nBI)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nBasis

Return Value integer

public function nullUMat(i, j, k, l) result(hel)

Arguments

Type	Intent		Name
integer,	intent(in)	::	i
integer,	intent(in)	::	j
integer,	intent(in)	::	k
integer,	intent(in)	::	l

Return Value real(kind=dp)

Subroutines

public subroutine CreateInvBRR2(BRR2, NBASIS)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	BRR2(NBASIS)
integer				::	NBASIS

public subroutine CreateInvBRR(BRR, NBASIS)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	BRR(NBASIS)
integer				::	NBASIS

public subroutine setup_UMatInd()

Arguments

None

public subroutine GetUMatSize(nBasis, iSize)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	nBasis
integer(kind=int64),	intent(out)			::	iSize

public subroutine SETUPUMATCACHE(NSTATE, TSMALL)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	NSTATE
logical				::	TSMALL

public subroutine SETUPUMAT2D(G1, HarInt)

Arguments

Type	Intent	Optional	Attributes		Name
type(BasisFN)				::	G1(*)
complex(kind=dp)				::	HarInt(nStates,nStates)

public subroutine SETUPUMAT2D_DF()

Arguments

None

public subroutine SETUMATTRANS(TRANS)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	TRANS(NSTATES)

public subroutine SetupUMatTransTable(OldNew, nOld, nNew)

Arguments

Type		Name
integer	::	OldNew(*)
integer	::	nOld
integer	::	nNew

public subroutine DESTROYUMATCACHE()

Arguments

None

public subroutine WriteUMatCacheStats()

Arguments

None

public subroutine SETUMATCACHEFLAG(NEWFLAG)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	NEWFLAG

public subroutine FillUpCache()

Arguments

None

private subroutine BINARYSEARCH(VAL, TAB, A, B, LOC, LOC1, LOC2)

Arguments

Type		Name
integer	::	VAL
integer	::	TAB(A:B)
integer	::	A
integer	::	B
integer	::	LOC
integer	::	LOC1
integer	::	LOC2

private subroutine GETCACHEINDEX(I, J, RET)

Arguments

Type		Name
integer	::	I
integer	::	J
integer	::	RET

public subroutine GETCACHEINDEXSTATES(IND, I, J)

Arguments

Type		Name
integer	::	IND
integer	::	I
integer	::	J

public subroutine FreezeUMatCache(OrbTrans, nOld, nNew)

Arguments

Type		Name
integer	::	OrbTrans(nOld)
integer	::	nOld
integer	::	nNew

public subroutine FreezeUMAT2D(OldBasis, NewBasis, OrbTrans, iSS)

Arguments

Type		Name
integer	::	OldBasis
integer	::	NewBasis
integer	::	OrbTrans(OldBasis)
integer	::	iSS

private subroutine FreezeUMatCacheInt(OrbTrans, nOld, nNew, onSlots, onPairs)

Arguments

Type		Name
integer	::	OrbTrans(nOld)
integer	::	nOld
integer	::	nNew
integer	::	onSlots
integer	::	onPairs

public subroutine CacheFCIDUMP(I, J, K, L, Z, CacheInd, ZeroedInt, NonZeroInt)

Arguments

Type		Name
integer	::	I
integer	::	J
integer	::	K
integer	::	L
real(kind=dp)	::	Z
integer	::	CacheInd(nPairs)
integer(kind=int64)	::	ZeroedInt
integer(kind=int64)	::	NonZeroInt

private subroutine ReadInUMatCache()

Arguments

None

public subroutine DumpUMatCache()

Arguments

None

public subroutine SetupUMat2d_dense(nBasis)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nBasis

private subroutine CACHEUMATEL(B, UMATEL, ICACHE, ICACHEI, iType)

Arguments

Type		Name
integer	::	B
real(kind=dp)	::	UMATEL(0:NTYPES-1)
integer	::	ICACHE
integer	::	ICACHEI
integer	::	iType

UMatCache Module

Contents

Variables

Functions

Subroutines

Uses

Contents

Variables

Functions

Subroutines

Variables

Functions

public elemental function UMat2Ind(i, j, k, l) result(ind)

Arguments

Return Value integer(kind=int64)

public elemental function UMatInd(i, j, k, l) result(ind)

Arguments

Return Value integer(kind=int64)

private elemental function UMatInd_base(I, J, K, L, nBI) result(UMatInd)

Arguments

Return Value integer(kind=int64)

public elemental function UMatConj(I, J, K, L, val)

Arguments

Return Value real(kind=dp)

public function HasKPoints()

Arguments

Return Value logical

public elemental function GTID(gInd) result(id)

Arguments

Return Value integer

public elemental function spatial(spin_orb) result(spat_orb)

Arguments

Return Value integer

public function GETCACHEDUMATEL(IDI, IDJ, IDK, IDL, UMATEL, ICACHE, ICACHEI, A, B, ITYPE)

Arguments

Return Value logical

public elemental function numBasisIndices(nBasis) result(nBI)

Arguments

Return Value integer

public function nullUMat(i, j, k, l) result(hel)

Arguments

Return Value real(kind=dp)

Subroutines

public subroutine CreateInvBRR2(BRR2, NBASIS)

Arguments

public subroutine CreateInvBRR(BRR, NBASIS)

Arguments

public subroutine setup_UMatInd()

Arguments

public subroutine GetUMatSize(nBasis, iSize)

Arguments

public subroutine SETUPUMATCACHE(NSTATE, TSMALL)

Arguments

public subroutine SETUPUMAT2D(G1, HarInt)

Arguments

public subroutine SETUPUMAT2D_DF()

Arguments

public subroutine SETUMATTRANS(TRANS)

Arguments

public subroutine SetupUMatTransTable(OldNew, nOld, nNew)

Arguments

public subroutine DESTROYUMATCACHE()

Arguments

public subroutine WriteUMatCacheStats()

Arguments

public subroutine SETUMATCACHEFLAG(NEWFLAG)

Arguments

public subroutine FillUpCache()

Arguments

private subroutine BINARYSEARCH(VAL, TAB, A, B, LOC, LOC1, LOC2)

Arguments

private subroutine GETCACHEINDEX(I, J, RET)

Arguments

public subroutine GETCACHEINDEXSTATES(IND, I, J)

Arguments

public subroutine FreezeUMatCache(OrbTrans, nOld, nNew)

Arguments

public subroutine FreezeUMAT2D(OldBasis, NewBasis, OrbTrans, iSS)

Arguments

private subroutine FreezeUMatCacheInt(OrbTrans, nOld, nNew, onSlots, onPairs)