force_env_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	force_env_types::force_env_type
	wrapper to abstract the force evaluation of the various methods More...
type	force_env_types::force_env_p_type
	allows for the creation of an array of force_env More...

Modules
module	force_env_types
	Interface for the force calculations.

Functions/Subroutines
subroutine, public	force_env_types::force_env_retain (force_env)
	retains the given force env
recursive subroutine, public	force_env_types::force_env_release (force_env)
	releases the given force env
recursive subroutine, public	force_env_types::force_env_get (force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
	returns various attributes about the force environment
integer function, public	force_env_types::force_env_get_natom (force_env)
	returns the number of atoms
integer function, public	force_env_types::force_env_get_nparticle (force_env)
	returns the number of particles in a force environment
subroutine, public	force_env_types::force_env_get_frc (force_env, frc, n)
	returns the particle forces in a dimension(*) array
subroutine, public	force_env_types::force_env_get_pos (force_env, pos, n)
	returns the particle positions in a dimension(*) array
subroutine, public	force_env_types::force_env_get_vel (force_env, vel, n)
	returns the particle velocities in a dimension(*) array
subroutine, public	force_env_types::force_env_set (force_env, meta_env, fp_env, force_env_section, method_name_id, additional_potential)
	changes some attributes of the force_env
subroutine, public	force_env_types::multiple_fe_list (force_env_sections, root_section, i_force_eval, nforce_eval)
	returns the order of the multiple force_env

Variables
integer, parameter, public	force_env_types::use_fist_force = 501
integer, parameter, public	force_env_types::use_qs_force = 502
integer, parameter, public	force_env_types::use_qmmm = 503
integer, parameter, public	force_env_types::use_qmmmx = 504
integer, parameter, public	force_env_types::use_eip_force = 505
integer, parameter, public	force_env_types::use_mixed_force = 506
integer, parameter, public	force_env_types::use_embed = 507
integer, parameter, public	force_env_types::use_pwdft_force = 508
integer, parameter, public	force_env_types::use_nnp_force = 509
integer, parameter, public	force_env_types::use_ipi = 510
character(len=10), dimension(501:510), parameter, public	force_env_types::use_prog_name = (/ "FIST ", "QS ", "QMMM ", "QMMMX ", "EIP ", "MIXED ", "EMBED ", "SIRIUS", "NNP ", "IPI "/)