Documentation for module fist_nonbond_force

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source: fist_nonbond_force.F
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public Subroutines/Functions:

corrects electrostatics for bonded terms
Calculates the force and the potential of the minimum image, and the pressure tensor

SUBROUTINEbonded_correct_gaussian(fist_nonbond_env, atomic_kind_set, local_particles, particle_set, ewald_env, v_bonded_corr, pv_bc, shell_particle_set, core_particle_set, atprop_env, cell, use_virial)

corrects electrostatics for bonded terms

Arguments:
POINTER
:: fist_nonbond_env ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: local_particles ...
POINTER
:: particle_set(:) ...
POINTER
:: ewald_env ...
REAL(dp),
INTENT(out)
:: v_bonded_corr ...
REAL(dp),
INTENT(out)
:: pv_bc(:,:) ...
OPTIONAL, POINTER
:: shell_particle_set(:) ...
OPTIONAL, POINTER
:: core_particle_set(:) ...
POINTER
:: atprop_env ...
TYPE(cell_type),
POINTER
:: cell ...
LOGICAL,
INTENT(in)
:: use_virial ...

SUBROUTINEforce_nonbond(fist_nonbond_env, ewald_env, particle_set, cell, pot_nonbond, f_nonbond, pv_nonbond, fshell_nonbond, fcore_nonbond, atprop_env, atomic_kind_set, use_virial)

Calculates the force and the potential of the minimum image, and the pressure tensor

Arguments:
POINTER
:: fist_nonbond_env ...
POINTER
:: ewald_env ...
INTENT(in)
:: particle_set(:) ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp),
INTENT(out)
:: pot_nonbond ...
REAL(dp),
INTENT(inout)
:: f_nonbond(:,:) ...
REAL(dp),
INTENT(inout)
:: pv_nonbond(:,:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: fshell_nonbond(:,:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: fcore_nonbond(:,:) ...
POINTER
:: atprop_env ...
POINTER
:: atomic_kind_set(:) ...
LOGICAL,
INTENT(in)
:: use_virial ...