module that builds the second order perturbation kernel kpp1 = delta_rho|_P delta_rho|_P E drho(P1) drho More...

Functions/Subroutines
subroutine, public	kpp1_create (kpp1_env)
	allocates and initializes a kpp1_env More...

subroutine, public	kpp1_calc_k_p_p1 (p_env, qs_env, rho1, rho1_xc)
	calculates the k_p_p1 kernel of the perturbation theory More...

subroutine, public	calc_kpp1 (rho1_xc, rho1, xc_section, do_tddft, lsd_singlets, lrigpw, do_excitations, do_triplet, qs_env, p_env, calc_forces, calc_virial, virial)
	... More...

subroutine, public	kpp1_calc_k_p_p1_fdiff (qs_env, k_p_p1, rho, rho1, diff)
	calcualtes the k_p_p1 kernel of the perturbation theory with finite differences More...

subroutine, public	kpp1_check_i_alloc (kpp1_env, qs_env, do_excitations, lsd_singlets, do_triplet)
	checks that the intenal storage is allocated, and allocs it if needed More...

subroutine, public	kpp1_did_change (kpp1_env)
	function to advise of changes either in the grids More...

Detailed Description

module that builds the second order perturbation kernel kpp1 = delta_rho|_P delta_rho|_P E drho(P1) drho

History: 07.2002 created [fawzi]

Author: Fawzi Mohamed

Function/Subroutine Documentation

◆ kpp1_create()

subroutine, public qs_kpp1_env_methods::kpp1_create ( type(qs_kpp1_env_type) kpp1_env )

allocates and initializes a kpp1_env

Parameters

kpp1_env the environment to initialize

History: 07.2002 created [fawzi]

Author: Fawzi Mohamed

Definition at line 110 of file qs_kpp1_env_methods.F.

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◆ kpp1_calc_k_p_p1()

subroutine, public qs_kpp1_env_methods::kpp1_calc_k_p_p1	(	type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), pointer	rho1,
		type(qs_rho_type), optional, pointer	rho1_xc
	)

calculates the k_p_p1 kernel of the perturbation theory

Parameters

p_env	perturbation environment containing kpp1 kernel and kpp1_env
qs_env	kpp1's qs_env
rho1	the density that represent the first direction along which you should evaluate the derivatives
rho1_xc	...

Definition at line 125 of file qs_kpp1_env_methods.F.

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◆ calc_kpp1()

subroutine, public qs_kpp1_env_methods::calc_kpp1	(	type(qs_rho_type), pointer	rho1_xc,
		type(qs_rho_type), pointer	rho1,
		type(section_vals_type), pointer	xc_section,
		logical, intent(in)	do_tddft,
		logical, intent(in)	lsd_singlets,
		logical, intent(in)	lrigpw,
		logical, intent(in)	do_excitations,
		logical, intent(in)	do_triplet,
		type(qs_environment_type), pointer	qs_env,
		type(qs_p_env_type)	p_env,
		logical, intent(in), optional	calc_forces,
		logical, intent(in), optional	calc_virial,
		real(kind=dp), dimension(3, 3), intent(inout), optional	virial
	)

...

Parameters

rho1_xc	...
rho1	...
xc_section	...
do_tddft	...
lsd_singlets	...
lrigpw	...
do_excitations	...
do_triplet	...
qs_env	...
p_env	...
calc_forces	...
calc_virial	...
virial	...

Definition at line 190 of file qs_kpp1_env_methods.F.

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◆ kpp1_calc_k_p_p1_fdiff()

subroutine, public qs_kpp1_env_methods::kpp1_calc_k_p_p1_fdiff	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	k_p_p1,
		type(qs_rho_type), pointer	rho,
		type(qs_rho_type), pointer	rho1,
		real(kind=dp), intent(in), optional	diff
	)

calcualtes the k_p_p1 kernel of the perturbation theory with finite differences

Parameters

qs_env	kpp1's qs_env
k_p_p1	the sparse matrix that will contain the kernel k_p_p1
rho	the density where to evaluate the derivatives (i.e. p along with with its grid representations, that must be valid)
rho1	the density that represent the first direction along which you should evaluate the derivatives
diff	the amount of the finite difference step

History: 01.2003 created [fawzi]

Author: Fawzi Mohamed

Note: useful for testing purposes. rescale my_diff depending on the norm of rho1?

Definition at line 568 of file qs_kpp1_env_methods.F.

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◆ kpp1_check_i_alloc()

subroutine, public qs_kpp1_env_methods::kpp1_check_i_alloc	(	type(qs_kpp1_env_type)	kpp1_env,
		type(qs_environment_type), intent(in), pointer	qs_env,
		logical, intent(in)	do_excitations,
		logical, intent(in)	lsd_singlets,
		logical, intent(in)	do_triplet
	)

checks that the intenal storage is allocated, and allocs it if needed

Parameters

kpp1_env	the environment to check
qs_env	the qs environment this kpp1_env lives in
do_excitations	...
lsd_singlets	...
do_triplet	...

Author: Fawzi Mohamed

Note: private routine

Definition at line 658 of file qs_kpp1_env_methods.F.

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◆ kpp1_did_change()

subroutine, public qs_kpp1_env_methods::kpp1_did_change ( type(qs_kpp1_env_type) kpp1_env )

function to advise of changes either in the grids

Parameters

kpp1_env the kpp1_env

History: 11.2002 created [fawzi]

Author: Fawzi Mohamed

Definition at line 770 of file qs_kpp1_env_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ kpp1_create()

◆ kpp1_calc_k_p_p1()

◆ calc_kpp1()

◆ kpp1_calc_k_p_p1_fdiff()

◆ kpp1_check_i_alloc()

◆ kpp1_did_change()