elec_prop_M2D Subroutine

private subroutine elec_prop_M2D(eel, do_V, do_E, do_Egrd, do_EHes)

Computes the electric field of static multipoles at induced dipoles sites. This is only intended to be used to build the RHS of the linear system. This field is modified by the indroduction of the damped kernels and by the connectivity-based screening rules.

Arguments

Type IntentOptional Attributes Name
type(ommp_electrostatics_type), intent(inout) :: eel

Electrostatics data structure
logical, intent(in) :: do_V

Flag to control which properties have to be computed.
logical, intent(in) :: do_E

Flag to control which properties have to be computed.
logical, intent(in) :: do_Egrd

Flag to control which properties have to be computed.
logical, intent(in) :: do_EHes

Flag to control which properties have to be computed.

Calls

proc~~elec_prop_m2d~~CallsGraph proc~elec_prop_m2d elec_prop_M2D proc~damped_coulomb_kernel damped_coulomb_kernel proc~elec_prop_m2d->proc~damped_coulomb_kernel proc~mu_elec_prop mu_elec_prop proc~elec_prop_m2d->proc~mu_elec_prop proc~quad_elec_prop quad_elec_prop proc~elec_prop_m2d->proc~quad_elec_prop proc~q_elec_prop q_elec_prop proc~elec_prop_m2d->proc~q_elec_prop proc~coulomb_kernel coulomb_kernel proc~damped_coulomb_kernel->proc~coulomb_kernel proc~fatal_error fatal_error proc~damped_coulomb_kernel->proc~fatal_error proc~coulomb_kernel->proc~fatal_error proc~ommp_message ommp_message proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~close_output->proc~ommp_message

Called by

proc~~elec_prop_m2d~~CalledByGraph proc~elec_prop_m2d elec_prop_M2D proc~prepare_polelec prepare_polelec proc~prepare_polelec->proc~elec_prop_m2d proc~ommp_get_polelec_energy ommp_get_polelec_energy proc~ommp_get_polelec_energy->proc~prepare_polelec proc~energy_mm_pol energy_MM_pol proc~ommp_get_polelec_energy->proc~energy_mm_pol proc~polelec_geomgrad polelec_geomgrad proc~polelec_geomgrad->proc~prepare_polelec proc~ommp_set_external_field ommp_set_external_field proc~ommp_set_external_field->proc~prepare_polelec proc~energy_mm_pol->proc~prepare_polelec proc~ommp_get_full_ele_energy ommp_get_full_ele_energy proc~ommp_get_full_ele_energy->proc~ommp_get_polelec_energy program~test_si_potential test_SI_potential program~test_si_potential->proc~ommp_get_polelec_energy program~test_si_potential->proc~ommp_set_external_field proc~ommp_full_geomgrad ommp_full_geomgrad proc~ommp_full_geomgrad->proc~polelec_geomgrad proc~ommp_polelec_geomgrad ommp_polelec_geomgrad proc~ommp_polelec_geomgrad->proc~polelec_geomgrad proc~c_ommp_get_polelec_energy C_ommp_get_polelec_energy proc~c_ommp_get_polelec_energy->proc~ommp_get_polelec_energy proc~ommp_set_external_field_nomm ommp_set_external_field_nomm proc~ommp_set_external_field_nomm->proc~ommp_set_external_field proc~c_ommp_set_external_field C_ommp_set_external_field proc~c_ommp_set_external_field->proc~ommp_set_external_field proc~c_ommp_set_external_field_nomm C_ommp_set_external_field_nomm proc~c_ommp_set_external_field_nomm->proc~ommp_set_external_field proc~ommp_get_full_energy ommp_get_full_energy proc~ommp_get_full_energy->proc~ommp_get_full_ele_energy proc~ommptest_totalqmmm_geomgrad ommptest_totalqmmm_geomgrad proc~ommptest_totalqmmm_geomgrad->proc~ommp_full_geomgrad proc~ommptest_fakeqm_internal_geomgrad ommptest_fakeqm_internal_geomgrad proc~ommptest_fakeqm_internal_geomgrad->proc~ommp_full_geomgrad proc~c_ommp_full_geomgrad C_ommp_full_geomgrad proc~c_ommp_full_geomgrad->proc~ommp_full_geomgrad proc~c_ommp_get_full_ele_energy C_ommp_get_full_ele_energy proc~c_ommp_get_full_ele_energy->proc~ommp_get_full_ele_energy proc~ommptest_fakeqm_linkatom_geomgrad ommptest_fakeqm_linkatom_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad->proc~ommp_full_geomgrad proc~c_ommp_polelec_geomgrad C_ommp_polelec_geomgrad proc~c_ommp_polelec_geomgrad->proc~ommp_polelec_geomgrad proc~c_ommp_get_full_energy C_ommp_get_full_energy proc~c_ommp_get_full_energy->proc~ommp_get_full_energy

Contents