pexsi_types Module Reference

Environment storing all data that is needed in order to call the DFT driver of the PEXSI library with data from the linear scaling quickstep SCF environment, mainly parameters and intermediate data for the matrix conversion between DBCSR and CSR format. More...

Functions/Subroutines
subroutine, public	lib_pexsi_init (pexsi_env, mp_group, nspin)
	Initialize PEXSI. More...
subroutine, public	lib_pexsi_finalize (pexsi_env)
	Release all PEXSI data. More...
subroutine, public	convert_nspin_cp2k_pexsi (direction, numElectron, matrix_p, matrix_w, kTS)
	Scale various quantities with factors of 2. This converts spin restricted DFT calculations (PEXSI) to the unrestricted case (as is the case where the density matrix method is called in the linear scaling code). More...

Variables
integer, parameter, public	cp2k_to_pexsi = 1
integer, parameter, public	pexsi_to_cp2k = 2

Detailed Description

Environment storing all data that is needed in order to call the DFT driver of the PEXSI library with data from the linear scaling quickstep SCF environment, mainly parameters and intermediate data for the matrix conversion between DBCSR and CSR format.

History

2014.11 created [Patrick Seewald]

Author

Patrick Seewald

Function/Subroutine Documentation

lib_pexsi_init()

subroutine, public pexsi_types::lib_pexsi_init	(	type(lib_pexsi_env), intent(inout)	pexsi_env,
		class(mp_comm_type), intent(in)	mp_group,
		integer, intent(in)	nspin
	)

Initialize PEXSI.

Parameters

pexsi_env	All data needed by PEXSI
mp_group	message-passing group ID
nspin	number of spins

History

11.2014 created [Patrick Seewald]

Author

Patrick Seewald

Definition at line 120 of file pexsi_types.F.

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lib_pexsi_finalize()

subroutine, public pexsi_types::lib_pexsi_finalize

(

type(lib_pexsi_env), intent(inout)

pexsi_env

)

Release all PEXSI data.

Parameters

pexsi_env

...

History

11.2014 created [Patrick Seewald]

Author

Patrick Seewald

Definition at line 201 of file pexsi_types.F.

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convert_nspin_cp2k_pexsi()

subroutine, public pexsi_types::convert_nspin_cp2k_pexsi	(	integer, intent(in)	direction,
		real(kind=dp), intent(inout), optional	numElectron,
		type(dbcsr_type), intent(inout), optional	matrix_p,
		type(dbcsr_p_type), intent(inout), optional	matrix_w,
		real(kind=dp), intent(inout), optional	kTS
	)

Scale various quantities with factors of 2. This converts spin restricted DFT calculations (PEXSI) to the unrestricted case (as is the case where the density matrix method is called in the linear scaling code).

Parameters

[in]	direction	...
[in,out]	numElectron	...
	matrix_p	...
	matrix_w	...
	kTS	...

History

01.2015 created [Patrick Seewald]

Author

Patrick Seewald

Definition at line 232 of file pexsi_types.F.

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Variable Documentation

cp2k_to_pexsi

integer, parameter, public pexsi_types::cp2k_to_pexsi = 1

Definition at line 48 of file pexsi_types.F.

pexsi_to_cp2k

integer, parameter, public pexsi_types::pexsi_to_cp2k = 2

Definition at line 48 of file pexsi_types.F.