(git:0de0cc2)
force_env_types.F File Reference

Go to the source code of this file.

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 More...
 
recursive subroutine, public force_env_types::force_env_release (force_env)
 releases the given force env More...
 
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)
 returns various attributes about the force environment More...
 
integer function, public force_env_types::force_env_get_natom (force_env)
 returns the number of atoms More...
 
integer function, public force_env_types::force_env_get_nparticle (force_env)
 returns the number of particles in a force environment More...
 
subroutine, public force_env_types::force_env_get_frc (force_env, frc, n)
 returns the particle forces in a dimension(*) array More...
 
subroutine, public force_env_types::force_env_get_pos (force_env, pos, n)
 returns the particle positions in a dimension(*) array More...
 
subroutine, public force_env_types::force_env_get_vel (force_env, vel, n)
 returns the particle velocities in a dimension(*) array More...
 
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 More...
 
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 More...
 

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
 
character(len=10), dimension(501:509), parameter, public force_env_types::use_prog_name = (/ "FIST ", "QS ", "QMMM ", "QMMMX ", "EIP ", "MIXED ", "EMBED ", "SIRIUS", "NNP "/)