transport Module Reference

routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN) More...

Functions/Subroutines
subroutine, public	transport_env_create (qs_env)
	creates the transport environment
subroutine, public	transport_initialize (ks_env, transport_env, template_matrix)
	initializes the transport environment
subroutine, public	external_scf_method (transport_env, matrix_s, matrix_ks, matrix_p, nelectron_spin, natoms, energy_diff, iscf, extra_scf)
	SCF calcualtion with an externally evaluated density matrix.
subroutine, public	qs_scf_post_transport (qs_env)
	post scf calculations for transport

Detailed Description

routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)

History

12.2012 created external_scf_method [Hossein Bani-Hashemian] 05.2013 created rotines to work with C-interoperable matrices [Hossein Bani-Hashemian] 07.2013 created transport_env routines [Hossein Bani-Hashemian] 11.2014 switch to CSR matrices [Hossein Bani-Hashemian] 12.2014 merged [Hossein Bani-Hashemian] 04.2016 added imaginary DM and current density cube [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Function/Subroutine Documentation

transport_env_create()

subroutine, public transport::transport_env_create

(

type(qs_environment_type), pointer

qs_env

)

creates the transport environment

Parameters

[in,out]

qs_env

the qs_env containing the transport_env

Author

Mohammad Hossein Bani-Hashemian

Definition at line 123 of file transport.F.

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transport_initialize()

subroutine, public transport::transport_initialize	(	type(qs_ks_env_type), pointer	ks_env,
		type(transport_env_type), intent(inout)	transport_env,
		type(dbcsr_type), intent(in)	template_matrix
	)

initializes the transport environment

Parameters

	ks_env	...
[in,out]	transport_env	the transport env to be initialized
[in]	template_matrix	template matrix to keep the sparsity of matrices fixed

Author

Mohammad Hossein Bani-Hashemian

Definition at line 288 of file transport.F.

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external_scf_method()

subroutine, public transport::external_scf_method	(	type(transport_env_type), intent(inout)	transport_env,
		type(dbcsr_type), intent(in)	matrix_s,
		type(dbcsr_type), intent(in)	matrix_ks,
		type(dbcsr_type), intent(inout)	matrix_p,
		integer, intent(in)	nelectron_spin,
		integer, intent(in)	natoms,
		real(dp), intent(in)	energy_diff,
		integer, intent(in)	iscf,
		logical, intent(in)	extra_scf
	)

SCF calcualtion with an externally evaluated density matrix.

Parameters

[in,out]	transport_env	transport environment
[in]	matrix_s	DBCSR overlap matrix
[in]	matrix_ks	DBCSR Kohn-Sham matrix
[in,out]	matrix_p	DBCSR density matrix
[in]	nelectron_spin	number of electrons
[in]	natoms	number of atoms
[in]	energy_diff	scf energy difference
[in]	iscf	the current scf iteration
[in]	extra_scf	whether or not an extra scf step will be performed

History

12.2012 created [Hossein Bani-Hashemian] 12.2014 revised [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Definition at line 365 of file transport.F.

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qs_scf_post_transport()

subroutine, public transport::qs_scf_post_transport

(

type(qs_environment_type), pointer

qs_env

)

post scf calculations for transport

Parameters

[in]

qs_env

qs environment

Author

Mohammad Hossein Bani-Hashemian

Definition at line 746 of file transport.F.

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