Documentation for module fist_pol_scf

...

source: fist_pol_scf.F
Loading...

public Subroutines/Functions:

Main driver for evaluating energy/forces in a polarizable forcefield

SUBROUTINEfist_pol_evaluate(atomic_kind_set, multipoles, ewald_env, ewald_pw, fist_nonbond_env, cell, particle_set, local_particles, thermo, vg_coulomb, pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section, do_ipol)

Main driver for evaluating energy/forces in a polarizable forcefield

Arguments:
POINTER
:: atomic_kind_set(:) ...
POINTER
:: multipoles ...
POINTER
:: ewald_env ...
POINTER
:: ewald_pw ...
POINTER
:: fist_nonbond_env ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: particle_set(:) ...
POINTER
:: local_particles ...
POINTER
:: thermo ...
REAL(dp)
:: vg_coulomb ...
REAL(dp)
:: pot_nonbond ...
REAL(dp)
:: f_nonbond(:,:) ...
REAL(dp)
:: fg_coulomb(:,:) ...
LOGICAL,
INTENT(in)
:: use_virial ...
REAL(dp)
:: pv_g(3,3) ...
REAL(dp)
:: pv_nonbond(3,3) ...
POINTER
:: mm_section ...
INTEGER
:: do_ipol ...