smeagol_emtoptions Module Reference

CP2K+SMEAGOL interface. More...

Functions/Subroutines
subroutine, public	reademtr (smeagol_control, natoms, gamma_negf)
subroutine, public	readoptionsnegf_dft (smeagol_control, ucell, torqueflag, torquelin)
subroutine, public	emtrans_options (smeagol_control, matrix_s, para_env, iter, istep, inicoor, iv, delta, nk)
subroutine, public	emtrans_deallocate_global_arrays ()

Detailed Description

CP2K+SMEAGOL interface.

Author

Sergey Chulkov

Christian Ahart

Clotilde Cucinotta

Function/Subroutine Documentation

reademtr()

subroutine, public smeagol_emtoptions::reademtr	(	type(smeagol_control_type), pointer	smeagol_control,
		integer, intent(in)	natoms,
		logical, intent(in)	gamma_negf
	)

Definition at line 213 of file smeagol_emtoptions.F.

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readoptionsnegf_dft()

subroutine, public smeagol_emtoptions::readoptionsnegf_dft	(	type(smeagol_control_type), pointer	smeagol_control,
		type(cell_type), pointer	ucell,
		logical, intent(in)	torqueflag,
		logical, intent(in)	torquelin
	)

Definition at line 262 of file smeagol_emtoptions.F.

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emtrans_options()

subroutine, public smeagol_emtoptions::emtrans_options	(	type(smeagol_control_type), pointer	smeagol_control,
		type(dbcsr_type), intent(in), pointer	matrix_s,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	iter,
		integer, intent(in)	istep,
		integer, intent(in)	inicoor,
		integer, intent(in)	iv,
		real(kind=dp), intent(in)	delta,
		integer, intent(in)	nk
	)

Definition at line 344 of file smeagol_emtoptions.F.

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emtrans_deallocate_global_arrays()

subroutine, public smeagol_emtoptions::emtrans_deallocate_global_arrays

Definition at line 729 of file smeagol_emtoptions.F.

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