geom_opt_oct_m::geom_opt_t Type Reference

Detailed Description

Definition at line 162 of file geom_opt.F90.

Private Attributes
integer(int64)	type
integer	method
real(real64)	step
real(real64)	line_tol
real(real64)	fire_mass
integer	fire_integrator
real(real64)	tolgrad
real(real64)	toldr
integer	max_iter
integer	what2minimize
type(scf_t)	scfv
	shortcuts More...
type(ions_t), pointer	ions
type(hamiltonian_elec_t), pointer	hm
type(electrons_t), pointer	syst
class(mesh_t), pointer	mesh
type(states_elec_t), pointer	st
integer	dim
integer	periodic_dim
integer	size
	Size of the minimization problem. More...
integer	fixed_atom = 0
real(real64), dimension(:, :), allocatable	cell_force
logical	symmetrize = .false.
real(real64), dimension(:), allocatable	initial_length
real(real64), dimension(:, :), allocatable	initial_rlattice
real(real64), dimension(:, :), allocatable	inv_initial_rlattice
real(real64)	pressure
	An optional hydrostatic pressure. More...
logical	poscar_output = .false.

Member Data Documentation

type

integer(int64) geom_opt_oct_m::geom_opt_t::type

private

Definition at line 164 of file geom_opt.F90.

method

integer geom_opt_oct_m::geom_opt_t::method

private

Definition at line 165 of file geom_opt.F90.

step

real(real64) geom_opt_oct_m::geom_opt_t::step

private

Definition at line 166 of file geom_opt.F90.

line_tol

real(real64) geom_opt_oct_m::geom_opt_t::line_tol

private

Definition at line 167 of file geom_opt.F90.

fire_mass

real(real64) geom_opt_oct_m::geom_opt_t::fire_mass

private

Definition at line 168 of file geom_opt.F90.

fire_integrator

integer geom_opt_oct_m::geom_opt_t::fire_integrator

private

Definition at line 169 of file geom_opt.F90.

tolgrad

real(real64) geom_opt_oct_m::geom_opt_t::tolgrad

private

Definition at line 170 of file geom_opt.F90.

toldr

real(real64) geom_opt_oct_m::geom_opt_t::toldr

private

Definition at line 171 of file geom_opt.F90.

max_iter

integer geom_opt_oct_m::geom_opt_t::max_iter

private

Definition at line 172 of file geom_opt.F90.

what2minimize

integer geom_opt_oct_m::geom_opt_t::what2minimize

private

Definition at line 173 of file geom_opt.F90.

scfv

type(scf_t) geom_opt_oct_m::geom_opt_t::scfv

private

shortcuts

Definition at line 176 of file geom_opt.F90.

ions

type(ions_t), pointer geom_opt_oct_m::geom_opt_t::ions

private

Definition at line 177 of file geom_opt.F90.

hm

type(hamiltonian_elec_t), pointer geom_opt_oct_m::geom_opt_t::hm

private

Definition at line 178 of file geom_opt.F90.

syst

type(electrons_t), pointer geom_opt_oct_m::geom_opt_t::syst

private

Definition at line 179 of file geom_opt.F90.

mesh

class(mesh_t), pointer geom_opt_oct_m::geom_opt_t::mesh

private

Definition at line 180 of file geom_opt.F90.

st

type(states_elec_t), pointer geom_opt_oct_m::geom_opt_t::st

private

Definition at line 181 of file geom_opt.F90.

dim

integer geom_opt_oct_m::geom_opt_t::dim

private

Definition at line 182 of file geom_opt.F90.

periodic_dim

integer geom_opt_oct_m::geom_opt_t::periodic_dim

private

Definition at line 183 of file geom_opt.F90.

size

integer geom_opt_oct_m::geom_opt_t::size

private

Size of the minimization problem.

Definition at line 184 of file geom_opt.F90.

fixed_atom

integer geom_opt_oct_m::geom_opt_t::fixed_atom = 0

private

Definition at line 185 of file geom_opt.F90.

cell_force

real(real64), dimension(:, :), allocatable geom_opt_oct_m::geom_opt_t::cell_force

private

Definition at line 187 of file geom_opt.F90.

symmetrize

logical geom_opt_oct_m::geom_opt_t::symmetrize = .false.

private

Definition at line 188 of file geom_opt.F90.

initial_length

real(real64), dimension(:), allocatable geom_opt_oct_m::geom_opt_t::initial_length

private

Definition at line 189 of file geom_opt.F90.

initial_rlattice

real(real64), dimension(:, :), allocatable geom_opt_oct_m::geom_opt_t::initial_rlattice

private

Definition at line 190 of file geom_opt.F90.

inv_initial_rlattice

real(real64), dimension(:, :), allocatable geom_opt_oct_m::geom_opt_t::inv_initial_rlattice

private

Definition at line 191 of file geom_opt.F90.

pressure

real(real64) geom_opt_oct_m::geom_opt_t::pressure

private

An optional hydrostatic pressure.

Definition at line 192 of file geom_opt.F90.

poscar_output

logical geom_opt_oct_m::geom_opt_t::poscar_output = .false.

private

Definition at line 194 of file geom_opt.F90.

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

• main/geom_opt.F90