Routines to somehow generate an initial guess. More...

Functions/Subroutines
subroutine, public	calculate_first_density_matrix (scf_env, qs_env)
	can use a variety of methods to come up with an initial density matrix and optionally an initial wavefunction

subroutine, public	calculate_atomic_fock_matrix (matrix_f, atomic_kind_set, qs_kind_set, ounit)
	returns a block diagonal fock matrix.

subroutine, public	calculate_mopac_dm (pmat, matrix_s, has_unit_metric, dft_control, particle_set, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, para_env)
	returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.

Detailed Description

Routines to somehow generate an initial guess.

Function/Subroutine Documentation

subroutine, public qs_initial_guess::calculate_first_density_matrix	(	type(qs_scf_env_type), pointer	scf_env,
		type(qs_environment_type), pointer	qs_env
	)

can use a variety of methods to come up with an initial density matrix and optionally an initial wavefunction

Parameters

scf_env	SCF environment information
qs_env	QS environment

History: 03.2006 moved here from qs_scf [Joost VandeVondele] 06.2007 allow to skip the initial guess [jgh] 08.2014 kpoints [JGH] 10.2019 tot_corr_zeff, switch_surf_dip [SGh]

Note: badly needs to be split in subroutines each doing one of the possible schemes

Definition at line 133 of file qs_initial_guess.F.

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subroutine, public qs_initial_guess::calculate_atomic_fock_matrix	(	type(dbcsr_type), intent(inout)	matrix_f,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		integer, intent(in)	ounit
	)

returns a block diagonal fock matrix.

Parameters

Definition at line 1124 of file qs_initial_guess.F.

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subroutine, public qs_initial_guess::calculate_mopac_dm	(	type(dbcsr_p_type), dimension(:), intent(inout)	pmat,
		type(dbcsr_type), intent(inout)	matrix_s,
		logical	has_unit_metric,
		type(dft_control_type), pointer	dft_control,
		type(particle_type), dimension(:), pointer	particle_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		integer, intent(in)	nspin,
		integer, dimension(:), intent(in)	nelectron_spin,
		type(mp_para_env_type)	para_env
	)

returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.

Parameters

Definition at line 1193 of file qs_initial_guess.F.

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