contains the types and subroutines for dealing with the lri_env lri : local resolution of the identity More...

Functions/Subroutines
subroutine, public	lri_env_create (lri_env)
	creates and initializes an lri_env More...

subroutine, public	lri_env_release (lri_env)
	releases the given lri_env More...

subroutine, public	lri_density_create (lri_density)
	creates and initializes an lri_density environment More...

subroutine, public	lri_density_release (lri_density)
	releases the given lri_density More...

subroutine, public	allocate_lri_ints (lri_env, lri_ints, nkind)
	allocate lri_ints, matrices that store LRI integrals More...

subroutine, public	allocate_lri_ppl_ints (lri_env, lri_ppl_ints, atomic_kind_set)
	allocate lri_ppl_ints, matrices that store LRI integrals More...

subroutine, public	allocate_lri_ints_rho (lri_env, lri_ints_rho, nkind)
	allocate lri_ints_rho, storing integral for the exact density More...

subroutine, public	allocate_lri_rhos (lri_env, lri_rhos, nspin, nkind)
	creates and initializes lri_rhos More...

subroutine, public	allocate_lri_coefs (lri_env, lri_density, atomic_kind_set)
	creates and initializes lri_coefs More...

subroutine, public	allocate_lri_force_components (lri_force, nfa, nfb)
	creates and initializes lri_force More...

subroutine, public	deallocate_bas_properties (lri_env)
	deallocates one-center overlap integrals, integral of ri basis and scon matrices More...

subroutine, public	deallocate_lri_ints (lri_ints)
	deallocates the given lri_ints More...

subroutine, public	deallocate_lri_ppl_ints (lri_ppl_ints)
	deallocates the given lri_ppl_ints More...

subroutine, public	deallocate_lri_ints_rho (lri_ints_rho)
	deallocates the given lri_ints_rho More...

subroutine, public	deallocate_lri_force_components (lri_force)
	releases the given lri_force_type More...

Detailed Description

contains the types and subroutines for dealing with the lri_env lri : local resolution of the identity

History: created JGH [08.2012] Dorothea Golze [02.2014] (1) extended, re-structured, cleaned (2) debugged

Authors: JGH Dorothea Golze

Function/Subroutine Documentation

◆ lri_env_create()

subroutine, public lri_environment_types::lri_env_create ( type(lri_environment_type), intent(out) lri_env )

creates and initializes an lri_env

Parameters

lri_env the lri_environment you want to create

Definition at line 389 of file lri_environment_types.F.

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◆ lri_env_release()

subroutine, public lri_environment_types::lri_env_release ( type(lri_environment_type), intent(inout) lri_env )

releases the given lri_env

Parameters

lri_env the lri environment to release

Definition at line 430 of file lri_environment_types.F.

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◆ lri_density_create()

subroutine, public lri_environment_types::lri_density_create ( type(lri_density_type), intent(out) lri_density )

creates and initializes an lri_density environment

Parameters

lri_density the lri_density environment you want to create

Definition at line 536 of file lri_environment_types.F.

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◆ lri_density_release()

subroutine, public lri_environment_types::lri_density_release ( type(lri_density_type), intent(inout) lri_density )

releases the given lri_density

Parameters

lri_density the lri_density to release

Definition at line 551 of file lri_environment_types.F.

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◆ allocate_lri_ints()

subroutine, public lri_environment_types::allocate_lri_ints	(	type(lri_environment_type), pointer	lri_env,
		type(lri_list_type), pointer	lri_ints,
		integer, intent(in)	nkind
	)

allocate lri_ints, matrices that store LRI integrals

Parameters

lri_env	...
lri_ints	structure storing the LRI integrals
nkind	number of atom kinds

Definition at line 566 of file lri_environment_types.F.

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◆ allocate_lri_ppl_ints()

subroutine, public lri_environment_types::allocate_lri_ppl_ints	(	type(lri_environment_type), pointer	lri_env,
		type(lri_ppl_int_type), pointer	lri_ppl_ints,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set
	)

allocate lri_ppl_ints, matrices that store LRI integrals

Parameters

lri_env	...
lri_ppl_ints	structure storing the LRI ppl integrals
atomic_kind_set	...

Definition at line 752 of file lri_environment_types.F.

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◆ allocate_lri_ints_rho()

subroutine, public lri_environment_types::allocate_lri_ints_rho	(	type(lri_environment_type), pointer	lri_env,
		type(lri_list_type), pointer	lri_ints_rho,
		integer, intent(in)	nkind
	)

allocate lri_ints_rho, storing integral for the exact density

Parameters

lri_env	...
lri_ints_rho	structure storing the integrals (aa,bb)
nkind	number of atom kinds

Definition at line 785 of file lri_environment_types.F.

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◆ allocate_lri_rhos()

subroutine, public lri_environment_types::allocate_lri_rhos	(	type(lri_environment_type), pointer	lri_env,
		type(lri_list_p_type), dimension(:), pointer	lri_rhos,
		integer, intent(in)	nspin,
		integer, intent(in)	nkind
	)

creates and initializes lri_rhos

Parameters

lri_env	...
lri_rhos	structure storing tvec and avec
nspin	...
nkind	number of atom kinds

Definition at line 861 of file lri_environment_types.F.

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◆ allocate_lri_coefs()

subroutine, public lri_environment_types::allocate_lri_coefs	(	type(lri_environment_type), pointer	lri_env,
		type(lri_density_type), pointer	lri_density,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set
	)

creates and initializes lri_coefs

Parameters

lri_env	...
lri_density	...
atomic_kind_set	...

Definition at line 973 of file lri_environment_types.F.

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◆ allocate_lri_force_components()

subroutine, public lri_environment_types::allocate_lri_force_components	(	type(lri_force_type), pointer	lri_force,
		integer, intent(in)	nfa,
		integer, intent(in)	nfb
	)

creates and initializes lri_force

Parameters

lri_force	...
nfa	and nfb number of fit functions on a/b
nfb	...

Definition at line 1028 of file lri_environment_types.F.

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◆ deallocate_bas_properties()

subroutine, public lri_environment_types::deallocate_bas_properties ( type(lri_environment_type), intent(inout) lri_env )

deallocates one-center overlap integrals, integral of ri basis and scon matrices

Parameters

lri_env ...

Definition at line 1057 of file lri_environment_types.F.

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◆ deallocate_lri_ints()

subroutine, public lri_environment_types::deallocate_lri_ints ( type(lri_list_type), pointer lri_ints )

deallocates the given lri_ints

Parameters

lri_ints ...

Definition at line 1105 of file lri_environment_types.F.

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◆ deallocate_lri_ppl_ints()

subroutine, public lri_environment_types::deallocate_lri_ppl_ints ( type(lri_ppl_int_type), pointer lri_ppl_ints )

deallocates the given lri_ppl_ints

Parameters

lri_ppl_ints ...

Definition at line 1212 of file lri_environment_types.F.

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◆ deallocate_lri_ints_rho()

subroutine, public lri_environment_types::deallocate_lri_ints_rho ( type(lri_list_type), pointer lri_ints_rho )

deallocates the given lri_ints_rho

Parameters

lri_ints_rho ...

Definition at line 1236 of file lri_environment_types.F.

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◆ deallocate_lri_force_components()

subroutine, public lri_environment_types::deallocate_lri_force_components ( type(lri_force_type), pointer lri_force )

releases the given lri_force_type

Parameters

lri_force the integral storage environment that is released

Definition at line 1365 of file lri_environment_types.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ lri_env_create()

◆ lri_env_release()

◆ lri_density_create()

◆ lri_density_release()

◆ allocate_lri_ints()

◆ allocate_lri_ppl_ints()

◆ allocate_lri_ints_rho()

◆ allocate_lri_rhos()

◆ allocate_lri_coefs()

◆ allocate_lri_force_components()

◆ deallocate_bas_properties()

◆ deallocate_lri_ints()

◆ deallocate_lri_ppl_ints()

◆ deallocate_lri_ints_rho()

◆ deallocate_lri_force_components()