qs_active_space_types Module Reference

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

Functions/Subroutines
subroutine, public	create_active_space_type (active_space_env)
	Creates an active space environment type, nullifying all quantities. More...
subroutine, public	release_active_space_type (active_space_env)
	Releases all quantities in the active space environment. More...
integer function, public	csr_idx_to_combined (i, j, n)
	calculates combined index (ij) More...
subroutine, public	csr_idx_from_combined (ij, n, i, j)
	extracts indices i and j from combined index ij More...
integer function, dimension(2), public	get_irange_csr (nindex, mp_group)
	calculates index range for processor in group mp_group More...
subroutine	eri_type_eri_foreach (this, nspin, active_orbitals, fobj, spin1, spin2)
	Calls the provided function for each element in the ERI. More...

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 136 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 156 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 231 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 253 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 280 of file qs_active_space_types.F.

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eri_type_eri_foreach()

subroutine qs_active_space_types::eri_type_eri_foreach	(	class(eri_type), intent(in)	this,
		integer	nspin,
		integer, dimension(:, :), intent(in)	active_orbitals,
		class(eri_type_eri_element_func)	fobj,
		integer, optional	spin1,
		integer, optional	spin2
	)

Calls the provided function for each element in the ERI.

Parameters

this	object reference
nspin	The spin number
active_orbitals	the active orbital indices
fobj	The function object from which to call func(i, j, k, l, val)
spin1	the first spin value
spin2	the second spin value

History

04.2016 created [JHU] 06.2016 factored out from qs_a_s_methods:fcidump [TMU]

Note

Calls MPI, must be executed on all ranks.

Definition at line 324 of file qs_active_space_types.F.

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