Octopus
Data Types | Functions/Subroutines | Variables
geom_opt_oct_m Module Reference

Data Types

type  geom_opt_t
 

Functions/Subroutines

subroutine, public geom_opt_run (system, from_scratch)
 
subroutine geom_opt_run_legacy (sys, fromscratch)
 
subroutine calc_point (size, coords, objective, getgrad, df)
 Note: you might think it would be better to change the arguments with '(size)' below to '(:)'. However, if you do that, then you will (portably) get a segmentation fault. More...
 
subroutine calc_point_ng (size, coords, objective)
 Same as calc_point, but without the gradients. No intents here is unfortunately required because the same dummy function will be passed also to newuoa routines in opt_control, and there the interface has no intents. UPDATE: Because the newuoa routine have disappeared, probably this can be changed. More...
 
subroutine write_iter_info (geom_iter, size, energy, maxdx, maxdf, coords)
 Output the information after each iteration of the geometry optimization. More...
 
subroutine to_coords (gopt, coords)
 Transfer the data from the data structures to the work array (coords) More...
 
subroutine to_grad (gopt, grad)
 Transfer data from the forces to the work array for the gradients (grad) More...
 
subroutine from_coords (gopt, coords)
 Transfer the data from the work array (coords) to the actual data structures. More...
 
subroutine write_iter_info_ng (geom_iter, size, energy, maxdx, coords)
 Same as write_iter_info, but without the gradients. More...
 
subroutine symmetrize_lattice_vectors (g_opt, size, rlattice)
 Given a symmetric lattice vector, symmetrize another one. More...
 

Variables

type(geom_opt_t), save g_opt
 
integer, parameter minwhat_energy = 1
 
integer, parameter minwhat_forces = 2
 
integer, parameter go_ions = 1
 
integer, parameter go_cell = 2
 
integer, parameter go_volume = 4
 

Function/Subroutine Documentation

◆ geom_opt_run()

subroutine, public geom_opt_oct_m::geom_opt_run ( class(*), intent(inout)  system,
logical, intent(inout)  from_scratch 
)

Definition at line 206 of file geom_opt.F90.

◆ geom_opt_run_legacy()

subroutine geom_opt_oct_m::geom_opt_run_legacy ( type(electrons_t), intent(inout), target  sys,
logical, intent(inout)  fromscratch 
)
private

Definition at line 224 of file geom_opt.F90.

◆ calc_point()

subroutine geom_opt_oct_m::calc_point ( integer, intent(in)  size,
real(real64), dimension(size), intent(in)  coords,
real(real64), intent(inout)  objective,
integer, intent(in)  getgrad,
real(real64), dimension(size), intent(inout)  df 
)
private

Note: you might think it would be better to change the arguments with '(size)' below to '(:)'. However, if you do that, then you will (portably) get a segmentation fault.

Definition at line 827 of file geom_opt.F90.

◆ calc_point_ng()

subroutine geom_opt_oct_m::calc_point_ng ( integer  size,
real(real64), dimension(size)  coords,
real(real64)  objective 
)
private

Same as calc_point, but without the gradients. No intents here is unfortunately required because the same dummy function will be passed also to newuoa routines in opt_control, and there the interface has no intents. UPDATE: Because the newuoa routine have disappeared, probably this can be changed.

Parameters
sizeintent(in)
coordsintent(in)
objectiveintent(inout)

Definition at line 967 of file geom_opt.F90.

◆ write_iter_info()

subroutine geom_opt_oct_m::write_iter_info ( integer, intent(in)  geom_iter,
integer, intent(in)  size,
real(real64), intent(in)  energy,
real(real64), intent(in)  maxdx,
real(real64), intent(in)  maxdf,
real(real64), dimension(size), intent(in)  coords 
)
private

Output the information after each iteration of the geometry optimization.

Parameters
[in]sizemust equal dim * natoms

Definition at line 992 of file geom_opt.F90.

◆ to_coords()

subroutine geom_opt_oct_m::to_coords ( type(geom_opt_t), intent(in)  gopt,
real(real64), dimension(:), intent(out)  coords 
)
private

Transfer the data from the data structures to the work array (coords)

Definition at line 1103 of file geom_opt.F90.

◆ to_grad()

subroutine geom_opt_oct_m::to_grad ( type(geom_opt_t), intent(in)  gopt,
real(real64), dimension(:), intent(out)  grad 
)
private

Transfer data from the forces to the work array for the gradients (grad)

Definition at line 1154 of file geom_opt.F90.

◆ from_coords()

subroutine geom_opt_oct_m::from_coords ( type(geom_opt_t), intent(inout)  gopt,
real(real64), dimension(:), intent(in)  coords 
)
private

Transfer the data from the work array (coords) to the actual data structures.

Definition at line 1211 of file geom_opt.F90.

◆ write_iter_info_ng()

subroutine geom_opt_oct_m::write_iter_info_ng ( integer, intent(in)  geom_iter,
integer, intent(in)  size,
real(real64), intent(in)  energy,
real(real64), intent(in)  maxdx,
real(real64), dimension(size), intent(in)  coords 
)
private

Same as write_iter_info, but without the gradients.

Parameters
[in]sizemust equal dim * natoms

Definition at line 1303 of file geom_opt.F90.

◆ symmetrize_lattice_vectors()

subroutine geom_opt_oct_m::symmetrize_lattice_vectors ( type(geom_opt_t), intent(inout)  g_opt,
integer, intent(in)  size,
real(real64), dimension(size,size), intent(inout)  rlattice 
)
private

Given a symmetric lattice vector, symmetrize another one.

This is done by symmetrizing the strain tensor This is partly inspired by the routine strainsym from Abinit To be more precise, we work with the right stretch tensor, which is identity plus strain

Definition at line 1322 of file geom_opt.F90.

Variable Documentation

◆ g_opt

type(geom_opt_t), save geom_opt_oct_m::g_opt
private

Definition at line 192 of file geom_opt.F90.

◆ minwhat_energy

integer, parameter geom_opt_oct_m::minwhat_energy = 1
private

Definition at line 194 of file geom_opt.F90.

◆ minwhat_forces

integer, parameter geom_opt_oct_m::minwhat_forces = 2
private

Definition at line 194 of file geom_opt.F90.

◆ go_ions

integer, parameter geom_opt_oct_m::go_ions = 1
private

Definition at line 198 of file geom_opt.F90.

◆ go_cell

integer, parameter geom_opt_oct_m::go_cell = 2
private

Definition at line 198 of file geom_opt.F90.

◆ go_volume

integer, parameter geom_opt_oct_m::go_volume = 4
private

Definition at line 198 of file geom_opt.F90.