qs_kpp1_env_types::qs_kpp1_env_type Type Reference

environment that keeps the informations and temporary val to build the kpp1 kernel matrix More...

Data Fields
type(dbcsr_p_type), dimension(:), pointer	v_ao => NULL()
type(xc_derivative_set_type), pointer	deriv_set => NULL()
type(xc_rho_set_type), pointer	rho_set => NULL()
type(xc_derivative_set_type), pointer	deriv_set_admm => NULL()
type(xc_rho_set_type), pointer	rho_set_admm => NULL()

Detailed Description

environment that keeps the informations and temporary val to build the kpp1 kernel matrix

Parameters

v_ao	the potential in the ao basis (used togheter with v_rspace to update only what changed
deriv_xc	(ii,ipot): the second derivative of the xc potential at psi0 (qs_envc), if grad pot is true it should already be divised by the gradient

Definition at line 40 of file qs_kpp1_env_types.F.

Field Documentation

v_ao

type(dbcsr_p_type), dimension(:), pointer qs_kpp1_env_types::qs_kpp1_env_type::v_ao => NULL()

Definition at line 41 of file qs_kpp1_env_types.F.

deriv_set

type(xc_derivative_set_type), pointer qs_kpp1_env_types::qs_kpp1_env_type::deriv_set => NULL()

Definition at line 42 of file qs_kpp1_env_types.F.

rho_set

type(xc_rho_set_type), pointer qs_kpp1_env_types::qs_kpp1_env_type::rho_set => NULL()

Definition at line 43 of file qs_kpp1_env_types.F.

deriv_set_admm

type(xc_derivative_set_type), pointer qs_kpp1_env_types::qs_kpp1_env_type::deriv_set_admm => NULL()

Definition at line 44 of file qs_kpp1_env_types.F.

rho_set_admm

type(xc_rho_set_type), pointer qs_kpp1_env_types::qs_kpp1_env_type::rho_set_admm => NULL()

Definition at line 45 of file qs_kpp1_env_types.F.

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The documentation for this type was generated from the following file:

• qs_kpp1_env_types.F