Documentation for module qmmm_types_low

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source: qmmm_types_low.F
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public Types:

qmmm_env_qm_type
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qmmm_per_pot_p_type
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qmmm_per_pot_type
Periodic Potential
qmmm_links_type
LINKs summary
add_set_type
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qmmm_env_mm_type
...
add_shell_type
parameters for core-shell model potentials
qmmm_imomm_link_type
LINKs IMOMM
qmmm_pot_p_type
...
qmmm_pot_type
Real Space Potential

public Subroutines/Functions:

deallocates the add_set_release
creates the add_set_type structure
creates the add_shell_type structure
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releases the given qmmm_env (see doc/ReferenceCounting.html)
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releases the given qmmm_env (see doc/ReferenceCounting.html)

Parameters:

INTEGER
:: force_mixing_label_buffer = 5
INTEGER
:: force_mixing_label_buffer_list = 6
INTEGER
:: force_mixing_label_none = -1
INTEGER
:: force_mixing_label_qm_core = 9
INTEGER
:: force_mixing_label_qm_core_list = 10
INTEGER
:: force_mixing_label_qm_dynamics = 7
INTEGER
:: force_mixing_label_qm_dynamics_list = 8
INTEGER
:: force_mixing_label_termination = 4

public Types:

TYPE :: add_set_type

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INTEGER
:: num_mm_atoms ...
DIMENSION(:), POINTER :: add_env ...
DIMENSION(:), POINTER :: added_particles ...
INTEGER,
DIMENSION(:), POINTER :: mm_atom_index ...
REAL(dp),
DIMENSION(:), POINTER :: mm_atom_chrg ...
REAL(dp),
DIMENSION(:), POINTER :: mm_el_pot_radius ...
REAL(dp),
DIMENSION(:), POINTER :: mm_el_pot_radius_corr ...
DIMENSION(:), POINTER :: potentials ...
DIMENSION(:), POINTER :: per_potentials ...
DIMENSION(:), POINTER :: pgfs ...

TYPE :: add_shell_type

parameters for core-shell model potentials


INTEGER
:: num_mm_atoms ...
DIMENSION(:), POINTER :: added_particles ...
DIMENSION(:), POINTER :: added_cores ...
INTEGER,
DIMENSION(:), POINTER :: mm_core_index ...
REAL(dp),
DIMENSION(:), POINTER :: mm_core_chrg ...
REAL(dp),
DIMENSION(:), POINTER :: mm_el_pot_radius ...
REAL(dp),
DIMENSION(:), POINTER :: mm_el_pot_radius_corr ...
DIMENSION(:), POINTER :: potentials ...
DIMENSION(:), POINTER :: per_potentials ...
DIMENSION(:), POINTER :: pgfs ...

TYPE :: qmmm_env_mm_type

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INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
LOGICAL
:: qmmm_link ...
LOGICAL
:: use_qmmm_ff ...
LOGICAL
:: multiple_potential ...
INTEGER
:: qmmm_coupl_type ...
INTEGER,
DIMENSION(:), POINTER :: qm_atom_index ...
INTEGER,
DIMENSION(:), POINTER :: mm_link_atoms ...
REAL(dp),
DIMENSION(:), POINTER :: mm_link_scale_factor ...
REAL(dp),
DIMENSION(:), POINTER :: fist_scale_charge_link ...
INTEGER,
DIMENSION(:), POINTER :: qm_molecule_index ...
POINTER :: inp_info ...

TYPE :: qmmm_env_qm_type

...


INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
LOGICAL
:: center_qm_subsys ...
LOGICAL
:: center_qm_subsys0 ...
LOGICAL
:: do_translate ...
LOGICAL
:: center_qm_subsys_pbc_aware ...
LOGICAL
:: do_force_mixing ...
LOGICAL
:: compatibility ...
LOGICAL
:: qmmm_link ...
LOGICAL
:: move_mm_charges ...
LOGICAL
:: add_mm_charges ...
LOGICAL
:: periodic ...
LOGICAL
:: multipole ...
LOGICAL
:: image_charge ...
INTEGER
:: par_scheme ...
INTEGER
:: qmmm_coupl_type ...
INTEGER
:: num_qm_atoms ...
INTEGER
:: num_mm_atoms ...
INTEGER
:: num_image_mm_atoms ...
REAL(dp)
:: eps_mm_rspace ...
REAL(dp),
DIMENSION(3) :: dommoqm ...
REAL(dp),
DIMENSION(3) :: utrasl ...
REAL(dp),
DIMENSION(3) :: transl_v ...
REAL(dp),
DIMENSION(2) :: spherical_cutoff ...
REAL(dp),
DIMENSION(:), POINTER :: maxradius ...
INTEGER,
DIMENSION(:), POINTER :: qm_atom_index ...
INTEGER,
DIMENSION(:), POINTER :: mm_atom_index ...
INTEGER,
DIMENSION(:), POINTER :: mm_link_atoms ...
REAL(dp),
DIMENSION(:), POINTER :: mm_atom_chrg ...
REAL(dp),
DIMENSION(:), POINTER :: mm_el_pot_radius ...
REAL(dp),
DIMENSION(:), POINTER :: mm_el_pot_radius_corr ...
DIMENSION(:), POINTER :: potentials ...
DIMENSION(:), POINTER :: per_potentials ...
:: gridlevel_info ...
DIMENSION(:), POINTER :: pgfs ...
DIMENSION(:), POINTER :: aug_pools ...
POINTER :: qmmm_links ...
POINTER :: added_charges ...
POINTER :: added_shells ...
POINTER :: image_charge_pot ...
POINTER :: ewald_env ...
POINTER :: ewald_pw ...

TYPE :: qmmm_per_pot_p_type

...


POINTER :: pot ...

TYPE :: qmmm_per_pot_type

Periodic Potential


REAL(dp),
DIMENSION(:), POINTER :: lg ...
REAL(dp),
DIMENSION(:), POINTER :: gx ...
REAL(dp),
DIMENSION(:), POINTER :: gy ...
REAL(dp),
DIMENSION(:), POINTER :: gz ...
REAL(dp)
:: gmax ...
REAL(dp)
:: fac ...
INTEGER
:: kmax ...
INTEGER
:: n_rep_real ...
INTEGER,
DIMENSION(:), POINTER :: mm_atom_index ...
POINTER :: pw_pool ...
POINTER :: pw_grid ...
TYPE(pw_type),
POINTER :: tablr ...

TYPE :: qmmm_pot_p_type

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POINTER :: pot ...

TYPE :: qmmm_pot_type

Real Space Potential


REAL(dp),
DIMENSION(:,:), POINTER :: pot0_2 ...
REAL(dp)
:: rmax ...
REAL(dp)
:: rmin ...
REAL(dp)
:: dx ...
REAL(dp)
:: rc ...
INTEGER
:: npts ...
INTEGER,
DIMENSION(:), POINTER :: mm_atom_index ...

SUBROUTINEadd_set_release(added_charges)

deallocates the add_set_release

Arguments:
POINTER
:: added_charges ...

SUBROUTINEcreate_add_set_type(added_charges, ndim)

creates the add_set_type structure

Arguments:
POINTER
:: added_charges ...
INTEGER,
INTENT(in)
:: ndim ...

SUBROUTINEcreate_add_shell_type(added_shells, ndim)

creates the add_shell_type structure

Arguments:
POINTER
:: added_shells ...
INTEGER,
INTENT(in)
:: ndim ...

SUBROUTINEqmmm_env_mm_create(qmmm_env)

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Arguments:
POINTER
:: qmmm_env ...

SUBROUTINEqmmm_env_mm_release(qmmm_env)

releases the given qmmm_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: qmmm_env the object to release

SUBROUTINEqmmm_env_mm_retain(qmmm_env)

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Arguments:
POINTER
:: qmmm_env ...

SUBROUTINEqmmm_env_qm_create(qmmm_env)

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Arguments:
POINTER
:: qmmm_env ...

SUBROUTINEqmmm_env_qm_release(qmmm_env)

releases the given qmmm_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: qmmm_env the object to release

private Parameters/Types:

private Types:

TYPE :: add_env_type

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INTEGER
:: index1 ...
INTEGER
:: index2 ...
REAL(dp)
:: alpha ...

TYPE :: gridlevel_info_type

variables needed for QM/MM calculation in QM section


INTEGER
:: auxbas_grid ...
INTEGER
:: coarser_grid ...

TYPE :: image_charge_type

...


LOGICAL
:: all_mm ...
LOGICAL
:: coeff_iterative ...
LOGICAL
:: image_restart ...
INTEGER
:: state_image_matrix ...
INTEGER,
DIMENSION(:), POINTER :: image_mm_list ...
DIMENSION(:), POINTER :: particles_all ...
REAL(dp),
DIMENSION(:,:), POINTER :: image_forcesmm ...
REAL(dp)
:: v0 ...
REAL(dp)
:: eta ...
INTEGER
:: image_matrix_method ...
:: eri_mme_param ...