link_atom_update_merged_topology Subroutine

  1. mod_link_atom.f90
  2. mod_link_atom
  3. link_atom_update_merged_topology

public subroutine link_atom_update_merged_topology(la)

Update merged topology in linkatom object so that its coordinates are the same of mmtop and qmtop.

Arguments

Type IntentOptional Attributes Name
type(ommp_link_atom_type), intent(inout) :: la

Called by

proc~~link_atom_update_merged_topology~~CalledByGraph proc~link_atom_update_merged_topology link_atom_update_merged_topology proc~ommp_bond_geomgrad ommp_bond_geomgrad proc~ommp_bond_geomgrad->proc~link_atom_update_merged_topology proc~ommp_angle_geomgrad ommp_angle_geomgrad proc~ommp_angle_geomgrad->proc~link_atom_update_merged_topology proc~ommp_get_full_bnd_energy ommp_get_full_bnd_energy proc~ommp_get_full_bnd_energy->proc~link_atom_update_merged_topology proc~ommp_torsion_geomgrad ommp_torsion_geomgrad proc~ommp_torsion_geomgrad->proc~link_atom_update_merged_topology proc~ommp_update_link_atoms_position ommp_update_link_atoms_position proc~ommp_update_link_atoms_position->proc~link_atom_update_merged_topology proc~update_coordinates update_coordinates proc~update_coordinates->proc~link_atom_update_merged_topology proc~ommp_full_bnd_geomgrad ommp_full_bnd_geomgrad proc~ommp_full_bnd_geomgrad->proc~link_atom_update_merged_topology proc~ommp_get_bond_energy ommp_get_bond_energy proc~ommp_get_bond_energy->proc~link_atom_update_merged_topology proc~qm_helper_vdw_geomgrad qm_helper_vdw_geomgrad proc~qm_helper_vdw_geomgrad->proc~link_atom_update_merged_topology proc~qm_helper_link_atom_geomgrad qm_helper_link_atom_geomgrad proc~qm_helper_link_atom_geomgrad->proc~link_atom_update_merged_topology proc~qm_helper_vdw_energy qm_helper_vdw_energy proc~qm_helper_vdw_energy->proc~link_atom_update_merged_topology proc~ommp_get_angle_energy ommp_get_angle_energy proc~ommp_get_angle_energy->proc~link_atom_update_merged_topology proc~ommp_get_torsion_energy ommp_get_torsion_energy proc~ommp_get_torsion_energy->proc~link_atom_update_merged_topology program~test_si_potential test_SI_potential program~test_si_potential->proc~ommp_get_bond_energy program~test_si_potential->proc~ommp_get_angle_energy program~test_si_potential->proc~ommp_get_torsion_energy proc~ommp_qm_helper_vdw_energy ommp_qm_helper_vdw_energy program~test_si_potential->proc~ommp_qm_helper_vdw_energy proc~ommp_qm_helper_vdw_energy->proc~qm_helper_vdw_energy proc~c_ommp_full_bnd_geomgrad C_ommp_full_bnd_geomgrad proc~c_ommp_full_bnd_geomgrad->proc~ommp_full_bnd_geomgrad proc~ommp_qm_helper_vdw_geomgrad ommp_qm_helper_vdw_geomgrad proc~ommp_qm_helper_vdw_geomgrad->proc~qm_helper_vdw_geomgrad proc~c_ommp_get_torsion_energy C_ommp_get_torsion_energy proc~c_ommp_get_torsion_energy->proc~ommp_get_torsion_energy proc~c_ommp_bond_geomgrad C_ommp_bond_geomgrad proc~c_ommp_bond_geomgrad->proc~ommp_bond_geomgrad proc~c_ommp_angle_geomgrad C_ommp_angle_geomgrad proc~c_ommp_angle_geomgrad->proc~ommp_angle_geomgrad proc~ommp_get_full_energy ommp_get_full_energy proc~ommp_get_full_energy->proc~ommp_get_full_bnd_energy proc~c_ommp_torsion_geomgrad C_ommp_torsion_geomgrad proc~c_ommp_torsion_geomgrad->proc~ommp_torsion_geomgrad proc~c_ommp_get_full_bnd_energy C_ommp_get_full_bnd_energy proc~c_ommp_get_full_bnd_energy->proc~ommp_get_full_bnd_energy proc~c_ommp_update_link_atoms_position C_ommp_update_link_atoms_position proc~c_ommp_update_link_atoms_position->proc~ommp_update_link_atoms_position proc~update_coordinates_qmmm update_coordinates_qmmm proc~update_coordinates_qmmm->proc~ommp_update_link_atoms_position proc~update_coordinates_qmmm->proc~update_coordinates proc~c_ommp_update_coordinates C_ommp_update_coordinates proc~c_ommp_update_coordinates->proc~update_coordinates proc~numerical_geomgrad numerical_geomgrad proc~numerical_geomgrad->proc~update_coordinates proc~ommp_full_geomgrad ommp_full_geomgrad proc~ommp_full_geomgrad->proc~ommp_full_bnd_geomgrad proc~c_ommp_get_angle_energy C_ommp_get_angle_energy proc~c_ommp_get_angle_energy->proc~ommp_get_angle_energy proc~ommp_qm_helper_link_atom_geomgrad ommp_qm_helper_link_atom_geomgrad proc~ommp_qm_helper_link_atom_geomgrad->proc~qm_helper_link_atom_geomgrad proc~c_ommp_get_bond_energy C_ommp_get_bond_energy proc~c_ommp_get_bond_energy->proc~ommp_get_bond_energy proc~c_ommp_qm_helper_link_atom_geomgrad C_ommp_qm_helper_link_atom_geomgrad proc~c_ommp_qm_helper_link_atom_geomgrad->proc~ommp_qm_helper_link_atom_geomgrad proc~c_ommp_qm_helper_vdw_energy C_ommp_qm_helper_vdw_energy proc~c_ommp_qm_helper_vdw_energy->proc~ommp_qm_helper_vdw_energy proc~ommptest_qm_helper_vdw_geomgrad ommptest_qm_helper_vdw_geomgrad proc~ommptest_qm_helper_vdw_geomgrad->proc~ommp_qm_helper_vdw_geomgrad proc~c_ommp_qm_helper_vdw_geomgrad C_ommp_qm_helper_vdw_geomgrad proc~c_ommp_qm_helper_vdw_geomgrad->proc~ommp_qm_helper_vdw_geomgrad proc~ommptest_totalqmmm_geomgrad ommptest_totalqmmm_geomgrad proc~ommptest_totalqmmm_geomgrad->proc~ommp_qm_helper_vdw_geomgrad proc~ommptest_totalqmmm_geomgrad->proc~ommp_full_geomgrad proc~ommptest_totalqmmm_geomgrad->proc~ommp_qm_helper_link_atom_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad ommptest_fakeqm_linkatom_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad->proc~ommp_qm_helper_vdw_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad->proc~ommp_full_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad->proc~ommp_qm_helper_link_atom_geomgrad proc~c_ommp_get_full_energy C_ommp_get_full_energy proc~c_ommp_get_full_energy->proc~ommp_get_full_energy proc~numerical_geomgrad_qmmm numerical_geomgrad_qmmm proc~numerical_geomgrad_qmmm->proc~update_coordinates_qmmm proc~num_grd_print num_grd_print proc~num_grd_print->proc~numerical_geomgrad proc~c_ommp_full_geomgrad C_ommp_full_geomgrad proc~c_ommp_full_geomgrad->proc~ommp_full_geomgrad proc~ommptest_fakeqm_internal_geomgrad ommptest_fakeqm_internal_geomgrad proc~ommptest_fakeqm_internal_geomgrad->proc~ommp_full_geomgrad program~test_si_geomgrad_num test_SI_geomgrad_num program~test_si_geomgrad_num->proc~num_grd_print

Contents