Documentation for module fist_intra_force

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source: fist_intra_force.F
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public Subroutines/Functions:

Computes the the intramolecular energies, forces, and pressure tensors

SUBROUTINEforce_intra_control(molecule_set, molecule_kind_set, local_molecules, particle_set, shell_particle_set, core_particle_set, pot_bond, pot_bend, pot_urey_bradley, pot_torsion, pot_imp_torsion, pot_opbend, pot_shell, pv_bond, pv_bend, pv_urey_bradley, pv_torsion, pv_imp_torsion, pv_opbend, f_bond, f_bend, f_torsion, f_ub, f_imptor, f_opbend, cell, use_virial, atprop_env)

Computes the the intramolecular energies, forces, and pressure tensors

Arguments:
POINTER
:: molecule_set(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: local_molecules ...
POINTER
:: particle_set(:) ...
POINTER
:: shell_particle_set(:) ...
POINTER
:: core_particle_set(:) ...
REAL(dp),
INTENT(inout)
:: pot_bond ...
REAL(dp),
INTENT(inout)
:: pot_bend ...
REAL(dp),
INTENT(inout)
:: pot_urey_bradley ...
REAL(dp),
INTENT(inout)
:: pot_torsion ...
REAL(dp),
INTENT(inout)
:: pot_imp_torsion ...
REAL(dp),
INTENT(inout)
:: pot_opbend ...
REAL(dp),
INTENT(inout)
:: pot_shell ...
REAL(dp),
INTENT(inout)
:: pv_bond(:,:) ...
REAL(dp),
INTENT(inout)
:: pv_bend(:,:) ...
REAL(dp),
INTENT(inout)
:: pv_urey_bradley(:,:) ...
REAL(dp),
INTENT(inout)
:: pv_torsion(:,:) ...
REAL(dp),
INTENT(inout)
:: pv_imp_torsion(:,:) ...
REAL(dp),
INTENT(inout)
:: pv_opbend(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: f_bond(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: f_bend(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: f_torsion(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: f_ub(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: f_imptor(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: f_opbend(:,:) ...
TYPE(cell_type),
POINTER
:: cell ...
LOGICAL,
INTENT(in)
:: use_virial ...
POINTER
:: atprop_env ...