Documentation for module qs_p_env_types

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

source: qs_p_env_types.F
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public Types:

qs_p_env_type
Represent a qs system that is perturbed. Can calculate the linear operator and the rhs of the system of equations that needs to be solved for the perturbation.

public Subroutines/Functions:

SUBROUTINE
p_env_release (p_env)
relases the given p_env (see doc/ReferenceCounting.html)

public Types:

TYPE :: qs_p_env_type

Represent a qs system that is perturbed. Can calculate the linear operator and the rhs of the system of equations that needs to be solved for the perturbation.


LOGICAL
:: orthogonal_orbitals if the orbitals are orthogonal
INTEGER
:: id_nr identification number (unique between p_env_types)
INTEGER
:: ref_count reference count (see doc/ReferenceCounting.html)
INTEGER
:: iter number of iterations
DIMENSION(:), POINTER :: kpp1 ...
DIMENSION(:), POINTER :: p1 ...
DIMENSION(:), POINTER :: m_epsilon minus epsilon: -
DIMENSION(:), POINTER :: psi0d ...
DIMENSION(:), POINTER :: s_psi0 ...
DIMENSION(:), POINTER :: smo_inv inverse of the mo overlap: (psi0^T S psi0)^-1
POINTER :: kpp1_env ...
POINTER :: rho1 ...
POINTER :: rho1_xc ...
INTEGER,
DIMENSION(2) :: n_mo cached number of mo: n_mo(i)=qs_env%c(i)%nmo
INTEGER,
DIMENSION(2) :: n_ao cached number of ao: n_ao(i)=qs_env%c(i)%nao
POINTER :: hartree_local ...
POINTER :: local_rho_set ...
DIMENSION(:), POINTER :: ps_psi0 ...
DIMENSION(:), POINTER :: ev_h0 ...
DIMENSION(:), POINTER :: preconditioner ...
LOGICAL
:: new_preconditioner ...
REAL(dp)
:: delta ...
REAL(dp)
:: gnorm ...
REAL(dp)
:: gnorm_cross ...
REAL(dp)
:: gnorm_old ...
REAL(dp)
:: etotal ...
REAL(dp)
:: gradient ...
INTEGER
:: ls_count ...
REAL(dp)
:: ls_pos ...
REAL(dp)
:: ls_energy ...
REAL(dp)
:: ls_grad ...
LOGICAL
:: only_energy ...
LOGICAL
:: os_valid ...

SUBROUTINEp_env_release(p_env)

relases the given p_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: p_env the environment to release