qs_active_space_types Module Reference

The types needed for the calculation of active space Hamiltonians. More...

Data Types
type	active_space_type
type	eri_type
type	eri_type_eri_element_func
	Abstract function object for the eri_type_eri_foreach method. More...
interface	eri_type_eri_element_func_interface
	The function signature to be implemented by a child of eri_type_eri_element_func More...

Functions/Subroutines
subroutine, public	create_active_space_type (active_space_env)
	Creates an active space environment type, nullifying all quantities.
subroutine, public	release_active_space_type (active_space_env)
	Releases all quantities in the active space environment.
integer function, public	csr_idx_to_combined (i, j, n)
	calculates combined index (ij)
subroutine, public	csr_idx_from_combined (ij, n, i, j)
	extracts indices i and j from combined index ij
integer function, dimension(2), public	get_irange_csr (nindex, mp_group)
	calculates index range for processor in group mp_group

Detailed Description

The types needed for the calculation of active space Hamiltonians.

History

04.2016 created [JGH]

Author

JGH

Function/Subroutine Documentation

create_active_space_type()

subroutine, public qs_active_space_types::create_active_space_type

(

type(active_space_type), pointer

active_space_env

)

Creates an active space environment type, nullifying all quantities.

Parameters

active_space_env

the active space environment to be initialized

Definition at line 141 of file qs_active_space_types.F.

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release_active_space_type()

subroutine, public qs_active_space_types::release_active_space_type

(

type(active_space_type), pointer

active_space_env

)

Releases all quantities in the active space environment.

Parameters

active_space_env

the active space environment to be released

Definition at line 161 of file qs_active_space_types.F.

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csr_idx_to_combined()

integer function, public qs_active_space_types::csr_idx_to_combined	(	integer, intent(in)	i,
		integer, intent(in)	j,
		integer, intent(in)	n
	)

calculates combined index (ij)

Parameters

i	Index j
j	Index i
n	Dimension in i or j direction

Returns

The combined index

History

04.2016 created [JGH]

Definition at line 237 of file qs_active_space_types.F.

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csr_idx_from_combined()

subroutine, public qs_active_space_types::csr_idx_from_combined	(	integer, intent(in)	ij,
		integer, intent(in)	n,
		integer, intent(out)	i,
		integer, intent(out)	j
	)

extracts indices i and j from combined index ij

Parameters

ij	The combined index
n	Dimension in i or j direction
i	Resulting i index
j	Resulting j index

History

04.2016 created [JGH]

Definition at line 259 of file qs_active_space_types.F.

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get_irange_csr()

integer function, dimension(2), public qs_active_space_types::get_irange_csr	(	integer, intent(in)	nindex,
		class(mp_comm_type), intent(in)	mp_group
	)

calculates index range for processor in group mp_group

Parameters

nindex	the number of indices
mp_group	message-passing group ID

Returns

a range tuple

History

04.2016 created [JGH]

Definition at line 286 of file qs_active_space_types.F.

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