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
subroutine, public	calc_kpp1 (rho1_xc, rho1, xc_section, lrigpw, qs_env, p_env, calc_forces, calc_virial, virial)
	...
subroutine, public	kpp1_check_i_alloc (kpp1_env, qs_env, xc_section)
	checks that the intenal storage is allocated, and allocs it if needed

Detailed Description

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

Function/Subroutine Documentation

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

Definition at line 84 of file qs_kpp1_env_methods.F.

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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)	lrigpw,
		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

Definition at line 103 of file qs_kpp1_env_methods.F.

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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,
		type(section_vals_type), pointer	xc_section )

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
xc_section	...

Definition at line 375 of file qs_kpp1_env_methods.F.

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