lri_integrals Module Reference

Calculates integrals for LRIGPW method lri : local resolution of the identity. More...

Data Types
type	dint_type
type	int_type

Functions/Subroutines
subroutine, public	lri_int (lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, iatom, jatom, ikind, jkind, calculate_forces)
	calcuates the lri integrals using solid harmonic Gaussians
subroutine, public	lri_int2 (lri_env, lrii, lriint, rab, obasa, obasb, fbasa, fbasb, iatom, jatom, ikind, jkind)
	calcuates the lri integrals using solid harmonic Gaussians
subroutine, public	lri_dint (lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, iatom, jatom, ikind, jkind, calculate_forces)
	...
subroutine, public	lri_dint2 (lri_env, lrii, lridint, rab, obasa, obasb, fbasa, fbasb, iatom, jatom, ikind, jkind)
	...
subroutine, public	allocate_int_type (lriint, lridint, nba, nbb, nfa, nfb, skip_sab, skip_soo, skip_aba, skip_abb, skip_dsab, skip_dsoo, skip_daba, skip_dabb)
	...
subroutine, public	deallocate_int_type (lriint, lridint)
	...

Detailed Description

Calculates integrals for LRIGPW method lri : local resolution of the identity.

History

created JGH [08.2012] Dorothea Golze [02.2014] (1) extended, re-structured, cleaned (2) heavily debugged split off JGH [11.2017]

Authors

JGH Dorothea Golze

Function/Subroutine Documentation

lri_int()

subroutine, public lri_integrals::lri_int	(	type(lri_environment_type), pointer	lri_env,
		type(lri_int_type), pointer	lrii,
		real(kind=dp), dimension(3), intent(in)	rab,
		type(gto_basis_set_type), pointer	obasa,
		type(gto_basis_set_type), pointer	obasb,
		type(gto_basis_set_type), pointer	fbasa,
		type(gto_basis_set_type), pointer	fbasb,
		integer, intent(in)	iatom,
		integer, intent(in)	jatom,
		integer, intent(in)	ikind,
		integer, intent(in)	jkind,
		logical, intent(in)	calculate_forces
	)

calcuates the lri integrals using solid harmonic Gaussians

Parameters

lri_env	...
lrii	...
rab	distance vector
obasa	orb basis on A
obasb	orb basis on B
fbasa	aux basis on A
fbasb	aux basis on B
iatom	index atom A
jatom	index atom B
ikind	kind atom A
jkind	kind atom B
calculate_forces	...

Definition at line 77 of file lri_integrals.F.

lri_int2()

subroutine, public lri_integrals::lri_int2	(	type(lri_environment_type), pointer	lri_env,
		type(lri_int_type), pointer	lrii,
		type(int_type)	lriint,
		real(kind=dp), dimension(3), intent(in)	rab,
		type(gto_basis_set_type), pointer	obasa,
		type(gto_basis_set_type), pointer	obasb,
		type(gto_basis_set_type), pointer	fbasa,
		type(gto_basis_set_type), pointer	fbasb,
		integer, intent(in)	iatom,
		integer, intent(in)	jatom,
		integer, intent(in)	ikind,
		integer, intent(in)	jkind
	)

calcuates the lri integrals using solid harmonic Gaussians

Parameters

lri_env	...
lrii	...
lriint	...
rab	distance vector
obasa	orb basis on A
obasb	orb basis on B
fbasa	aux basis on A
fbasb	aux basis on B
iatom	index atom A
jatom	index atom B
ikind	kind atom A
jkind	kind atom B

Definition at line 112 of file lri_integrals.F.

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lri_dint()

subroutine, public lri_integrals::lri_dint	(	type(lri_environment_type), pointer	lri_env,
		type(lri_int_type), pointer	lrii,
		real(kind=dp), dimension(3), intent(in)	rab,
		type(gto_basis_set_type), pointer	obasa,
		type(gto_basis_set_type), pointer	obasb,
		type(gto_basis_set_type), pointer	fbasa,
		type(gto_basis_set_type), pointer	fbasb,
		integer, intent(in)	iatom,
		integer, intent(in)	jatom,
		integer, intent(in)	ikind,
		integer, intent(in)	jkind,
		logical, intent(in)	calculate_forces
	)

...

Parameters

lri_env	...
lrii	...
rab	...
obasa	...
obasb	...
fbasa	...
fbasb	...
iatom	...
jatom	...
ikind	...
jkind	...
calculate_forces	...

Definition at line 231 of file lri_integrals.F.

lri_dint2()

subroutine, public lri_integrals::lri_dint2	(	type(lri_environment_type), pointer	lri_env,
		type(lri_int_type), pointer	lrii,
		type(dint_type)	lridint,
		real(kind=dp), dimension(3), intent(in)	rab,
		type(gto_basis_set_type), pointer	obasa,
		type(gto_basis_set_type), pointer	obasb,
		type(gto_basis_set_type), pointer	fbasa,
		type(gto_basis_set_type), pointer	fbasb,
		integer, intent(in)	iatom,
		integer, intent(in)	jatom,
		integer, intent(in)	ikind,
		integer, intent(in)	jkind
	)

...

Parameters

lri_env	...
lrii	...
lridint	...
rab	...
obasa	...
obasb	...
fbasa	...
fbasb	...
iatom	...
jatom	...
ikind	...
jkind	...

Definition at line 266 of file lri_integrals.F.

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allocate_int_type()

subroutine, public lri_integrals::allocate_int_type	(	type(int_type), intent(inout), optional	lriint,
		type(dint_type), intent(inout), optional	lridint,
		integer, intent(in)	nba,
		integer, intent(in)	nbb,
		integer, intent(in)	nfa,
		integer, intent(in)	nfb,
		logical, intent(in), optional	skip_sab,
		logical, intent(in), optional	skip_soo,
		logical, intent(in), optional	skip_aba,
		logical, intent(in), optional	skip_abb,
		logical, intent(in), optional	skip_dsab,
		logical, intent(in), optional	skip_dsoo,
		logical, intent(in), optional	skip_daba,
		logical, intent(in), optional	skip_dabb
	)

...

Parameters

lriint	...
lridint	...
nba	...
nbb	...
nfa	...
nfb	...
skip_sab	...
skip_soo	...
skip_aba	...
skip_abb	...
skip_dsab	...
skip_dsoo	...
skip_daba	...
skip_dabb	...

Definition at line 585 of file lri_integrals.F.

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deallocate_int_type()

subroutine, public lri_integrals::deallocate_int_type	(	type(int_type), intent(inout), optional	lriint,
		type(dint_type), intent(inout), optional	lridint
	)

...

Parameters

lriint	...
lridint	...

Definition at line 670 of file lri_integrals.F.

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