mscfg_types Module Reference

Types used to generate the molecular SCF guess. More...

Data Types
type	molecular_scf_guess_env_type

Functions/Subroutines
subroutine, public	molecular_scf_guess_env_init (env, nfrags)
	Allocates data.
subroutine, public	molecular_scf_guess_env_destroy (env)
	Destroyes both data and environment.
subroutine, public	get_matrix_from_submatrices (mscfg_env, matrix_out, iset)
	Creates a distributed matrix from MOs on fragments.

Variables
integer, parameter, public	mscfg_max_moset_size = 2

Detailed Description

Types used to generate the molecular SCF guess.

History

10.2014 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Function/Subroutine Documentation

molecular_scf_guess_env_init()

subroutine, public mscfg_types::molecular_scf_guess_env_init	(	type(molecular_scf_guess_env_type)	env,
		integer, intent(in)	nfrags
	)

Allocates data.

Parameters

env	...
nfrags	number of entries

History

2014.10 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Definition at line 65 of file mscfg_types.F.

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molecular_scf_guess_env_destroy()

subroutine, public mscfg_types::molecular_scf_guess_env_destroy

(

type(molecular_scf_guess_env_type)

env

)

Destroyes both data and environment.

Parameters

env

...

History

2014.10 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Definition at line 93 of file mscfg_types.F.

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get_matrix_from_submatrices()

subroutine, public mscfg_types::get_matrix_from_submatrices	(	type(molecular_scf_guess_env_type), intent(in)	mscfg_env,
		type(dbcsr_type), intent(inout)	matrix_out,
		integer, intent(in)	iset
	)

Creates a distributed matrix from MOs on fragments.

Parameters

mscfg_env	env containing MOs of fragments
matrix_out	all existing blocks will be deleted!
iset	which set of MOs in mscfg_env has to be converted (e.g. spin)

History

10.2014 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Definition at line 123 of file mscfg_types.F.

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Variable Documentation

mscfg_max_moset_size

integer, parameter, public mscfg_types::mscfg_max_moset_size = 2

Definition at line 30 of file mscfg_types.F.