Interface to the PEXSI library, providing wrappers for all PEXSI routines that are called inside CP2K. Requires PEXSI version 0.10.x. More...

Functions/Subroutines
subroutine, public	cp_pexsi_set_options (pexsi_options, temperature, gap, deltaE, numPole, isInertiaCount, maxPEXSIIter, muMin0, muMax0, mu0, muInertiaTolerance, muInertiaExpansion, muPEXSISafeGuard, numElectronPEXSITolerance, matrixType, isSymbolicFactorize, ordering, rowOrdering, npSymbFact, verbosity)
	Set PEXSI internal options. More...

subroutine, public	cp_pexsi_get_options (pexsi_options, temperature, gap, deltaE, numPole, isInertiaCount, maxPEXSIIter, muMin0, muMax0, mu0, muInertiaTolerance, muInertiaExpansion, muPEXSISafeGuard, numElectronPEXSITolerance, matrixType, isSymbolicFactorize, ordering, rowOrdering, npSymbFact, verbosity)
	Access PEXSI internal options. More...

subroutine, public	cp_pexsi_set_default_options (pexsi_options)
	... More...

integer(kind=c_intptr_t) function, public	cp_pexsi_plan_initialize (comm, numProcRow, numProcCol, outputFileIndex)
	... More...

subroutine, public	cp_pexsi_load_real_hs_matrix (plan, pexsi_options, nrows, nnz, nnzLocal, numColLocal, colptrLocal, rowindLocal, HnzvalLocal, isSIdentity, SnzvalLocal)
	... More...

subroutine, public	cp_pexsi_dft_driver (plan, pexsi_options, numElectronExact, muPEXSI, numElectronPEXSI, muMinInertia, muMaxInertia, numTotalInertiaIter, numTotalPEXSIIter)
	... More...

subroutine, public	cp_pexsi_retrieve_real_dft_matrix (plan, DMnzvalLocal, EDMnzvalLocal, FDMnzvalLocal, totalEnergyH, totalEnergyS, totalFreeEnergy)
	... More...

subroutine, public	cp_pexsi_plan_finalize (plan)
	... More...

Detailed Description

Interface to the PEXSI library, providing wrappers for all PEXSI routines that are called inside CP2K. Requires PEXSI version 0.10.x.

History: 2014.12 created [Patrick Seewald]

Author: Patrick Seewald

Function/Subroutine Documentation

◆ cp_pexsi_set_options()

subroutine, public pexsi_interface::cp_pexsi_set_options	(	type(cp_pexsi_options), intent(inout)	pexsi_options,
		real(kind=real_8), intent(in), optional	temperature,
		real(kind=real_8), intent(in), optional	gap,
		real(kind=real_8), intent(in), optional	deltaE,
		integer, intent(in), optional	numPole,
		integer, intent(in), optional	isInertiaCount,
		integer, intent(in), optional	maxPEXSIIter,
		real(kind=real_8), intent(in), optional	muMin0,
		real(kind=real_8), intent(in), optional	muMax0,
		real(kind=real_8), intent(in), optional	mu0,
		real(kind=real_8), intent(in), optional	muInertiaTolerance,
		real(kind=real_8), intent(in), optional	muInertiaExpansion,
		real(kind=real_8), intent(in), optional	muPEXSISafeGuard,
		real(kind=real_8), intent(in), optional	numElectronPEXSITolerance,
		integer, intent(in), optional	matrixType,
		integer, intent(in), optional	isSymbolicFactorize,
		integer, intent(in), optional	ordering,
		integer, intent(in), optional	rowOrdering,
		integer, intent(in), optional	npSymbFact,
		integer, intent(in), optional	verbosity
	)

Set PEXSI internal options.

Parameters

pexsi_options	...
temperature	...
gap	...
deltaE	...
numPole	...
isInertiaCount	...
maxPEXSIIter	...
muMin0	...
muMax0	...
mu0	...
muInertiaTolerance	...
muInertiaExpansion	...
muPEXSISafeGuard	...
numElectronPEXSITolerance	...
matrixType	...
isSymbolicFactorize	...
ordering	...
rowOrdering	...
npSymbFact	...
verbosity	...

Definition at line 82 of file pexsi_interface.F.

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◆ cp_pexsi_get_options()

subroutine, public pexsi_interface::cp_pexsi_get_options	(	type(cp_pexsi_options), intent(in)	pexsi_options,
		real(kind=real_8), intent(out), optional	temperature,
		real(kind=real_8), intent(out), optional	gap,
		real(kind=real_8), intent(out), optional	deltaE,
		integer, intent(out), optional	numPole,
		integer, intent(out), optional	isInertiaCount,
		integer, intent(out), optional	maxPEXSIIter,
		real(kind=real_8), intent(out), optional	muMin0,
		real(kind=real_8), intent(out), optional	muMax0,
		real(kind=real_8), intent(out), optional	mu0,
		real(kind=real_8), intent(out), optional	muInertiaTolerance,
		real(kind=real_8), intent(out), optional	muInertiaExpansion,
		real(kind=real_8), intent(out), optional	muPEXSISafeGuard,
		real(kind=real_8), intent(out), optional	numElectronPEXSITolerance,
		integer, intent(out), optional	matrixType,
		integer, intent(out), optional	isSymbolicFactorize,
		integer, intent(out), optional	ordering,
		integer, intent(out), optional	rowOrdering,
		integer, intent(out), optional	npSymbFact,
		integer, intent(out), optional	verbosity
	)

Access PEXSI internal options.

Parameters

pexsi_options	...
temperature	...
gap	...
deltaE	...
numPole	...
isInertiaCount	...
maxPEXSIIter	...
muMin0	...
muMax0	...
mu0	...
muInertiaTolerance	...
muInertiaExpansion	...
muPEXSISafeGuard	...
numElectronPEXSITolerance	...
matrixType	...
isSymbolicFactorize	...
ordering	...
rowOrdering	...
npSymbFact	...
verbosity	...

Definition at line 180 of file pexsi_interface.F.

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◆ cp_pexsi_set_default_options()

subroutine, public pexsi_interface::cp_pexsi_set_default_options ( type(cp_pexsi_options), intent(out) pexsi_options )

...

Parameters

pexsi_options ...

Definition at line 253 of file pexsi_interface.F.

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◆ cp_pexsi_plan_initialize()

integer(kind=c_intptr_t) function, public pexsi_interface::cp_pexsi_plan_initialize	(	type(mp_comm_type), intent(in)	comm,
		integer, intent(in)	numProcRow,
		integer, intent(in)	numProcCol,
		integer, intent(in)	outputFileIndex
	)

...

Parameters

comm	...
numProcRow	...
numProcCol	...
outputFileIndex	...

Returns: ...

Definition at line 271 of file pexsi_interface.F.

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◆ cp_pexsi_load_real_hs_matrix()

subroutine, public pexsi_interface::cp_pexsi_load_real_hs_matrix	(	integer(kind=c_intptr_t), intent(in)	plan,
		type(cp_pexsi_options), intent(in)	pexsi_options,
		integer, intent(in)	nrows,
		integer, intent(in)	nnz,
		integer, intent(in)	nnzLocal,
		integer, intent(in)	numColLocal,
		integer, dimension(*), intent(in)	colptrLocal,
		integer, dimension(*), intent(in)	rowindLocal,
		real(kind=real_8), dimension(*), intent(in)	HnzvalLocal,
		integer, intent(in)	isSIdentity,
		real(kind=real_8), dimension(*), intent(in)	SnzvalLocal
	)

...

Parameters

plan	...
pexsi_options	...
nrows	...
nnz	...
nnzLocal	...
numColLocal	...
colptrLocal	...
rowindLocal	...
HnzvalLocal	...
isSIdentity	...
SnzvalLocal	...

Definition at line 311 of file pexsi_interface.F.

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◆ cp_pexsi_dft_driver()

subroutine, public pexsi_interface::cp_pexsi_dft_driver	(	integer(kind=c_intptr_t), intent(in)	plan,
		type(cp_pexsi_options), intent(in)	pexsi_options,
		real(kind=real_8), intent(in)	numElectronExact,
		real(kind=real_8), intent(out)	muPEXSI,
		real(kind=real_8), intent(out)	numElectronPEXSI,
		real(kind=real_8), intent(out)	muMinInertia,
		real(kind=real_8), intent(out)	muMaxInertia,
		integer, intent(out)	numTotalInertiaIter,
		integer, intent(out)	numTotalPEXSIIter
	)

...

Parameters

plan	...
pexsi_options	...
numElectronExact	...
muPEXSI	...
numElectronPEXSI	...
muMinInertia	...
muMaxInertia	...
numTotalInertiaIter	...
numTotalPEXSIIter	...

Definition at line 364 of file pexsi_interface.F.

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◆ cp_pexsi_retrieve_real_dft_matrix()

subroutine, public pexsi_interface::cp_pexsi_retrieve_real_dft_matrix	(	integer(kind=c_intptr_t), intent(in)	plan,
		real(kind=real_8), dimension(*), intent(out)	DMnzvalLocal,
		real(kind=real_8), dimension(*), intent(out)	EDMnzvalLocal,
		real(kind=real_8), dimension(*), intent(out)	FDMnzvalLocal,
		real(kind=real_8), intent(out)	totalEnergyH,
		real(kind=real_8), intent(out)	totalEnergyS,
		real(kind=real_8), intent(out)	totalFreeEnergy
	)

...

Parameters

plan	...
DMnzvalLocal	...
EDMnzvalLocal	...
FDMnzvalLocal	...
totalEnergyH	...
totalEnergyS	...
totalFreeEnergy	...

Definition at line 427 of file pexsi_interface.F.

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◆ cp_pexsi_plan_finalize()

subroutine, public pexsi_interface::cp_pexsi_plan_finalize ( integer(kind=c_intptr_t), intent(in) plan )

...

Parameters

plan ...

Definition at line 464 of file pexsi_interface.F.

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ cp_pexsi_set_options()

◆ cp_pexsi_get_options()

◆ cp_pexsi_set_default_options()

◆ cp_pexsi_plan_initialize()

◆ cp_pexsi_load_real_hs_matrix()

◆ cp_pexsi_dft_driver()

◆ cp_pexsi_retrieve_real_dft_matrix()

◆ cp_pexsi_plan_finalize()