Documentation for module qs_kpp1_env

public Subroutines/Functions:

SUBROUTINE 
kpp1_calc_k_p_p1 (kpp1_env, p_env, qs_env, k_p_p1, rho, rho1, rho1_xc)
calcualtes the k_p_p1 kernel of the pertubation theory
SUBROUTINE 
kpp1_calc_k_p_p1_fdiff (qs_env, k_p_p1, rho, rho1, diff)
calcualtes the k_p_p1 kernel of the pertubation theory with finite differences
SUBROUTINE 
kpp1_create (kpp1_env)
allocates and initializes a kpp1_env
SUBROUTINE 
kpp1_did_change (kpp1_env, s_struct_changed, grid_changed, psi0_changed)
function to advise of changes either in the grids or in the the matrix structure (to update kpp1_env internal cache)

SUBROUTINEkpp1_calc_k_p_p1(kpp1_env, p_env, qs_env, k_p_p1, rho, rho1, rho1_xc)
^

calcualtes the k_p_p1 kernel of the pertubation theory

Arguments:

TYPE(qs_kpp1_env_type),	POINTER	::	kpp1_env	the kpp1 environement in which perform the calculation
TYPE(qs_p_env_type),	POINTER	::	p_env	...
TYPE(qs_environment_type),	POINTER	::	qs_env	kpp1's qs_env
TYPE(dbcsr_p_type),	POINTER	::	k_p_p1(:)	the sparse matrix that will contain the kernel k_p_p1
TYPE(qs_rho_type),	POINTER	::	rho	the density where to evaluate the derivatives (i.e. p along with with its grid representations, that must be valid)
TYPE(qs_rho_type),	POINTER	::	rho1	the density that represent the first direction along which you should evaluate the derivatives
TYPE(qs_rho_type),	OPTIONAL, POINTER	::	rho1_xc	...

SUBROUTINEkpp1_calc_k_p_p1_fdiff(qs_env, k_p_p1, rho, rho1, diff)
^

calcualtes the k_p_p1 kernel of the pertubation theory with finite differences

Arguments:

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

SUBROUTINEkpp1_create(kpp1_env)
^

allocates and initializes a kpp1_env

Arguments:

          TYPE(qs_kpp1_env_type),

          POINTER

           :: 
          kpp1_env
          the environement to initialize

SUBROUTINEkpp1_did_change(kpp1_env, s_struct_changed, grid_changed, psi0_changed)
^

function to advise of changes either in the grids or in the the matrix structure (to update kpp1_env internal cache)

Arguments:

TYPE(qs_kpp1_env_type),		POINTER	::	kpp1_env	the kpp1_env
LOGICAL,	INTENT(in),	OPTIONAL	::	s_struct_changed	true if the structure of the s matrix has changed
LOGICAL,	INTENT(in),	OPTIONAL	::	grid_changed	true if the grids have changed and have to be rebuilt
LOGICAL,	INTENT(in),	OPTIONAL	::	psi0_changed	true if the value of psi0 (qs_env%rho) has changed

Documentation for module qs_kpp1_env_methods

public Subroutines/Functions:

SUBROUTINEkpp1_calc_k_p_p1(kpp1_env, p_env, qs_env, k_p_p1, rho, rho1, rho1_xc)^

Arguments:

SUBROUTINEkpp1_calc_k_p_p1_fdiff(qs_env, k_p_p1, rho, rho1, diff)^

Arguments:

SUBROUTINEkpp1_create(kpp1_env)^

Arguments:

SUBROUTINEkpp1_did_change(kpp1_env, s_struct_changed, grid_changed, psi0_changed)^

Arguments:

SUBROUTINEkpp1_calc_k_p_p1(kpp1_env, p_env, qs_env, k_p_p1, rho, rho1, rho1_xc)
^

SUBROUTINEkpp1_calc_k_p_p1_fdiff(qs_env, k_p_p1, rho, rho1, diff)
^

SUBROUTINEkpp1_create(kpp1_env)
^

SUBROUTINEkpp1_did_change(kpp1_env, s_struct_changed, grid_changed, psi0_changed)
^