Documentation for module qs_ks_qmmm_types

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source: qs_ks_qmmm_types.F
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public Types:

qs_ks_qmmm_env_type
calculation environement to calculate the ks_qmmm matrix, holds the QM/MM potential and all the needed variables to compute the QM/MM electrostatic 1-electron ks matrix assumes that the core hamiltonian and energy are up to date. v_metal_rspace is the potential at the metal sites within the image charge approach

public Subroutines/Functions:

releases the ks_qmmm_env (see doc/ReferenceCounting.html)
retains the given ks_environment

public Types:

TYPE :: qs_ks_qmmm_env_type

calculation environement to calculate the ks_qmmm matrix, holds the QM/MM potential and all the needed variables to compute the QM/MM electrostatic 1-electron ks matrix assumes that the core hamiltonian and energy are up to date. v_metal_rspace is the potential at the metal sites within the image charge approach


INTEGER
:: n_evals ...
INTEGER
:: id_nr ...
INTEGER
:: ref_count ...
REAL(dp)
:: pc_ener ...
POINTER :: pw_env ...
TYPE(pw_p_type)
:: v_qmmm_rspace ...
TYPE(pw_p_type)
:: v_metal_rspace ...
DIMENSION(:), POINTER :: cube_info ...
DIMENSION(:), POINTER :: matrix_h ...

SUBROUTINEqs_ks_qmmm_release(ks_qmmm_env)

releases the ks_qmmm_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: ks_qmmm_env the ks_qmmm_env to be released

SUBROUTINEqs_ks_qmmm_retain(ks_qmmm_env)

retains the given ks_environment

Arguments:
POINTER
:: ks_qmmm_env the KohnSham QM/MM environment to retain