26#include "./base/base_uses.f90"
31 LOGICAL,
PRIVATE,
PARAMETER :: debug_this_module = .true.
32 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'qmmmx_create'
52 force_env_section, subsys_section, use_motion_section)
58 LOGICAL,
INTENT(IN) :: use_motion_section
63 qmmm_extended_section, qmmm_section
65 NULLIFY (dummy_qmmm_env)
69 ALLOCATE (dummy_qmmm_env)
71 force_env_section, qmmm_section, subsys_section, use_motion_section, &
72 ignore_outside_box=.true.)
80 ALLOCATE (qmmmx_env%core)
82 force_env_section, qmmm_core_section, subsys_section, use_motion_section, &
83 ignore_outside_box=.true.)
85 ALLOCATE (qmmmx_env%ext)
87 force_env_section, qmmm_extended_section, subsys_section, use_motion_section, &
88 ignore_outside_box=.true.)
93 DEALLOCATE (dummy_qmmm_env)
types that represent a subsys, i.e. a part of the system
Define type storing the global information of a run. Keep the amount of stored data small....
Interface to the message passing library MPI.
Initialize a QM/MM calculation.
subroutine, public qmmm_env_create(qmmm_env, root_section, para_env, globenv, force_env_section, qmmm_section, subsys_section, use_motion_section, prev_subsys, ignore_outside_box)
...
Basic container type for QM/MM.
subroutine, public qmmm_env_release(qmmm_env)
releases the given qmmm_env (see doc/ReferenceCounting.html)
subroutine, public qmmm_env_get(qmmm_env, subsys, potential_energy, kinetic_energy)
...
Initialize a QM/MM calculation with Force-Mixing.
subroutine, public qmmmx_env_create(qmmmx_env, root_section, para_env, globenv, force_env_section, subsys_section, use_motion_section)
...
Basic container type for QM/MM with force mixing.
Routines used for force-mixing QM/MM calculations.
subroutine, public setup_force_mixing_qmmm_sections(subsys, qmmm_section, qmmm_core_section, qmmm_extended_section)
...
subroutine, public update_force_mixing_labels(subsys, qmmm_section, labels_changed)
...
represents a system: atoms, molecules, their pos,vel,...
contains the initially parsed file and the initial parallel environment
stores all the informations relevant to an mpi environment