Documentation for module qs_kpp1_env_types

basis types for the calculation of the perturbation of density theory.

source: qs_kpp1_env_types.F
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public Types:

qs_kpp1_env_type
environement that keeps the informations and temporary val to build the kpp1 kernel matrix

public Subroutines/Functions:

SUBROUTINE
kpp1_release (kpp1_env)
releases a kpp1_env (see doc/ReferenceCounting.html)

public Types:

TYPE :: qs_kpp1_env_type

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


INTEGER
:: ref_count reference count (how may objects are sharing this one)
INTEGER
:: id_nr identification number, unique for each kpp1 env
INTEGER
:: print_count counter to create unique filename
INTEGER
:: iter number of iterations
TYPE(pw_p_type),
DIMENSION(:), POINTER :: v_rspace potential in r space. This is used to do an update only of what has changed. Useful if P1 converges to some density (you spare in the grid-ao conversion). With LSD contains the various orbitals.
DIMENSION(:), POINTER :: v_ao the potential in the ao basis (used togheter with v_rspace to update only what changed
TYPE(pw_p_type),
DIMENSION(:,:), POINTER :: drho_r (idir,ispin): the derivative of rho wrt. x,y,z in the real space
POINTER :: deriv_set ...
POINTER :: rho_set ...
INTEGER,
DIMENSION(:,:), POINTER :: spin_pot (1:2,ipot): information about wrt. to which spins the corresponding component of deriv_xc was derived (see xc_create_2nd_deriv_info)
LOGICAL,
DIMENSION(:,:), POINTER :: grad_pot (1:2,ipot): if the derivative spin_pot was wrt. to the gradient (see xc_create_2nd_deriv_info)
LOGICAL,
DIMENSION(:), POINTER :: ndiag_term (ipot): it the term is an off diagonal term (see xc_create_2nd_deriv_info)

SUBROUTINEkpp1_release(kpp1_env)

releases a kpp1_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: kpp1_env the environement to release