gopt_f_types::gopt_f_type Type Reference

calculates the potential energy of a system, and its derivatives More...

Data Fields
integer	ref_count = 0
integer	nfree = 0
integer	type_id =default_cell_method_id
integer	ts_method_id =0
integer	cell_method_id =0
integer	shellcore_method_id =0
logical	dimer_rotation = .FALSE.
logical	do_line_search = .FALSE.
logical	eval_opt_geo = .FALSE.
character(len=default_string_length)	label = ""
character(len=default_string_length)	tag = ""
type(force_env_type), pointer	force_env => NULL()
type(global_environment_type), pointer	globenv => NULL()
type(section_vals_type), pointer	motion_section => NULL()
type(section_vals_type), pointer	geo_section => NULL()
type(dimer_env_type), pointer	dimer_env => NULL()
type(gopt_f_type), pointer	gopt_dimer_env => NULL()
type(gopt_param_type), pointer	gopt_dimer_param => NULL()
type(cell_opt_env_type), pointer	cell_env => NULL()
type(spgr_type), pointer	spgr => NULL()
real(kind=dp), dimension(3, 3)	h_ref = 0.0_dp
logical	require_consistent_energy_force = .FALSE.

Detailed Description

calculates the potential energy of a system, and its derivatives

History

none

Definition at line 60 of file gopt_f_types.F.

Field Documentation

ref_count

integer gopt_f_types::gopt_f_type::ref_count = 0

Definition at line 61 of file gopt_f_types.F.

nfree

integer gopt_f_types::gopt_f_type::nfree = 0

Definition at line 62 of file gopt_f_types.F.

type_id

integer gopt_f_types::gopt_f_type::type_id =default_cell_method_id

Definition at line 63 of file gopt_f_types.F.

ts_method_id

integer gopt_f_types::gopt_f_type::ts_method_id =0

Definition at line 63 of file gopt_f_types.F.

cell_method_id

integer gopt_f_types::gopt_f_type::cell_method_id =0

Definition at line 63 of file gopt_f_types.F.

shellcore_method_id

integer gopt_f_types::gopt_f_type::shellcore_method_id =0

Definition at line 63 of file gopt_f_types.F.

dimer_rotation

logical gopt_f_types::gopt_f_type::dimer_rotation = .FALSE.

Definition at line 64 of file gopt_f_types.F.

do_line_search

logical gopt_f_types::gopt_f_type::do_line_search = .FALSE.

Definition at line 64 of file gopt_f_types.F.

eval_opt_geo

logical gopt_f_types::gopt_f_type::eval_opt_geo = .FALSE.

Definition at line 64 of file gopt_f_types.F.

label

character(len=default_string_length) gopt_f_types::gopt_f_type::label = ""

Definition at line 65 of file gopt_f_types.F.

tag

character(len=default_string_length) gopt_f_types::gopt_f_type::tag = ""

Definition at line 65 of file gopt_f_types.F.

force_env

type(force_env_type), pointer gopt_f_types::gopt_f_type::force_env => NULL()

Definition at line 66 of file gopt_f_types.F.

globenv

type(global_environment_type), pointer gopt_f_types::gopt_f_type::globenv => NULL()

Definition at line 67 of file gopt_f_types.F.

motion_section

type(section_vals_type), pointer gopt_f_types::gopt_f_type::motion_section => NULL()

Definition at line 69 of file gopt_f_types.F.

geo_section

type(section_vals_type), pointer gopt_f_types::gopt_f_type::geo_section => NULL()

Definition at line 69 of file gopt_f_types.F.

dimer_env

type(dimer_env_type), pointer gopt_f_types::gopt_f_type::dimer_env => NULL()

Definition at line 70 of file gopt_f_types.F.

gopt_dimer_env

type(gopt_f_type), pointer gopt_f_types::gopt_f_type::gopt_dimer_env => NULL()

Definition at line 71 of file gopt_f_types.F.

gopt_dimer_param

type(gopt_param_type), pointer gopt_f_types::gopt_f_type::gopt_dimer_param => NULL()

Definition at line 72 of file gopt_f_types.F.

cell_env

type(cell_opt_env_type), pointer gopt_f_types::gopt_f_type::cell_env => NULL()

Definition at line 73 of file gopt_f_types.F.

spgr

type(spgr_type), pointer gopt_f_types::gopt_f_type::spgr => NULL()

Definition at line 74 of file gopt_f_types.F.

h_ref

real(kind=dp), dimension(3, 3) gopt_f_types::gopt_f_type::h_ref = 0.0_dp

Definition at line 75 of file gopt_f_types.F.

require_consistent_energy_force

logical gopt_f_types::gopt_f_type::require_consistent_energy_force = .FALSE.

Definition at line 76 of file gopt_f_types.F.

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The documentation for this type was generated from the following file:

• motion/gopt_f_types.F