Documentation for module fist_force

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source: fist_force.F
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public Subroutines/Functions:

Calculates the total potential energy, total force, and the total pressure tensor from the potentials

SUBROUTINEfist_calc_energy_force(fist_env, debug)

Calculates the total potential energy, total force, and the total pressure tensor from the potentials

Arguments:
POINTER
:: fist_env ...
INTENT(inout),
OPTIONAL
:: debug ...

private Parameters/Types:

private Types:

TYPE :: debug_variables_type

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REAL(dp)
:: pot_manybody ...
REAL(dp)
:: pot_bend ...
REAL(dp)
:: pot_torsion ...
REAL(dp)
:: pot_nonbond ...
REAL(dp)
:: pot_g ...
REAL(dp)
:: pot_bond ...
REAL(dp)
:: pot_imptors ...
REAL(dp)
:: pot_urey_bradley ...
REAL(dp)
:: pot_opbend ...
REAL(dp),
DIMENSION(:,:), POINTER :: f_nonbond ...
REAL(dp),
DIMENSION(:,:), POINTER :: f_g ...
REAL(dp),
DIMENSION(:,:), POINTER :: f_bond ...
REAL(dp),
DIMENSION(:,:), POINTER :: f_bend ...
REAL(dp),
DIMENSION(:,:), POINTER :: f_torsion ...
REAL(dp),
DIMENSION(:,:), POINTER :: f_imptors ...
REAL(dp),
DIMENSION(:,:), POINTER :: f_ub ...
REAL(dp),
DIMENSION(:,:), POINTER :: f_opbend ...
REAL(dp),
DIMENSION(3,3) :: pv_nonbond ...
REAL(dp),
DIMENSION(3,3) :: pv_g ...
REAL(dp),
DIMENSION(3,3) :: pv_bond ...
REAL(dp),
DIMENSION(3,3) :: pv_ub ...
REAL(dp),
DIMENSION(3,3) :: pv_bend ...
REAL(dp),
DIMENSION(3,3) :: pv_torsion ...
REAL(dp),
DIMENSION(3,3) :: pv_imptors ...
REAL(dp),
DIMENSION(3,3) :: pv_opbend ...