curv_gygi_oct_m Module Reference

This module implements the curvilinear coordinates given in F. Gygi and G. Galli, PRB 52 R2229 (1996). More...

Detailed Description

This module implements the curvilinear coordinates given in F. Gygi and G. Galli, PRB 52 R2229 (1996).

Data Types
interface	curv_gygi_t

Functions/Subroutines
class(curv_gygi_t) function, pointer	curv_gygi_constructor (namespace, dim, npos, pos)
subroutine, public	curv_gygi_copy (this_out, this_in)
subroutine	curv_gygi_finalize (this)
real(real64) pure function	gygi_f (this, r)
real(real64) pure function	gygi_dfdr_over_r (this, r)
real(real64) pure function	gygi_d2fdr2_combination (this, r)
real(real64) function, dimension(1:this%dim)	curv_gygi_to_cartesian (this, chi)
pure real(real64) function, dimension(1:this%dim)	curv_gygi_from_cartesian (this, xx)
subroutine	curv_gygi_write_info (this, iunit, namespace)
real(real64) function	curv_gygi_surface_element (this, idir)
real(real64) function, dimension(1:this%dim, 1:this%dim)	curv_gygi_jacobian (this, chi)
real(real64) function, dimension(1:this%dim, 1:this%dim)	curv_gygi_jacobian_inverse (this, chi)
real(real64) function, dimension(1:this%dim, 1:this%dim)	curv_gygi_jacobian_inverse_cartesian (this, xx)
pure subroutine, public	curv_gygi_hessian (this, xx, hessian, natoms)
real(real64) function, dimension(1:this%dim)	curv_gygi_trace_hessian (this, chi)
subroutine	getf (y, f, jf)

Variables
class(curv_gygi_t), pointer	gygi_p
type(curv_gygi_t), target	gygi_global
real(real64), dimension(:), allocatable	chi_p

Function/Subroutine Documentation

curv_gygi_constructor()

class(curv_gygi_t) function, pointer curv_gygi_oct_m::curv_gygi_constructor ( type(namespace_t), intent(in)  namespace, integer, intent(in)  dim, integer, intent(in)  npos, real(real64), dimension(1:dim,1:npos), intent(in)  pos  )

private

Definition at line 172 of file curv_gygi.F90.

curv_gygi_copy()

subroutine, public curv_gygi_oct_m::curv_gygi_copy	(	type(curv_gygi_t), intent(inout)	this_out,
		type(curv_gygi_t), intent(in)	this_in
	)

Definition at line 244 of file curv_gygi.F90.

curv_gygi_finalize()

subroutine curv_gygi_oct_m::curv_gygi_finalize ( type(curv_gygi_t), intent(inout)  this )

private

Definition at line 266 of file curv_gygi.F90.

gygi_f()

real(real64) pure function curv_gygi_oct_m::gygi_f ( class(curv_gygi_t), intent(in)  this, real(real64), intent(in)  r  )

private

Definition at line 277 of file curv_gygi.F90.

gygi_dfdr_over_r()

real(real64) pure function curv_gygi_oct_m::gygi_dfdr_over_r ( class(curv_gygi_t), intent(in)  this, real(real64), intent(in)  r  )

private

Definition at line 295 of file curv_gygi.F90.

gygi_d2fdr2_combination()

real(real64) pure function curv_gygi_oct_m::gygi_d2fdr2_combination ( class(curv_gygi_t), intent(in)  this, real(real64), intent(in)  r  )

private

Definition at line 319 of file curv_gygi.F90.

curv_gygi_to_cartesian()

real(real64) function, dimension(1:this%dim) curv_gygi_oct_m::curv_gygi_to_cartesian ( class(curv_gygi_t), intent(in), target  this, real(real64), dimension(:), intent(in)  chi  )

private

Parameters

[in]

chi

chi(dim)

Definition at line 346 of file curv_gygi.F90.

curv_gygi_from_cartesian()

pure real(real64) function, dimension(1:this%dim) curv_gygi_oct_m::curv_gygi_from_cartesian ( class(curv_gygi_t), intent(in), target  this, real(real64), dimension(:), intent(in)  xx  )

private

Parameters

[in]

xx

xx(dim)

Definition at line 402 of file curv_gygi.F90.

curv_gygi_write_info()

subroutine curv_gygi_oct_m::curv_gygi_write_info ( class(curv_gygi_t), intent(in)  this, integer, intent(in), optional  iunit, type(namespace_t), intent(in), optional  namespace  )

private

Definition at line 424 of file curv_gygi.F90.

curv_gygi_surface_element()

real(real64) function curv_gygi_oct_m::curv_gygi_surface_element ( class(curv_gygi_t), intent(in)  this, integer, intent(in)  idir  )

private

Definition at line 444 of file curv_gygi.F90.

curv_gygi_jacobian()

real(real64) function, dimension(1:this%dim, 1:this%dim) curv_gygi_oct_m::curv_gygi_jacobian ( class(curv_gygi_t), intent(in)  this, real(real64), dimension(:), intent(in)  chi  )

private

Definition at line 455 of file curv_gygi.F90.

curv_gygi_jacobian_inverse()

real(real64) function, dimension(1:this%dim, 1:this%dim) curv_gygi_oct_m::curv_gygi_jacobian_inverse ( class(curv_gygi_t), intent(in)  this, real(real64), dimension(:), intent(in)  chi  )

private

Definition at line 465 of file curv_gygi.F90.

curv_gygi_jacobian_inverse_cartesian()

real(real64) function, dimension(1:this%dim, 1:this%dim) curv_gygi_oct_m::curv_gygi_jacobian_inverse_cartesian ( class(curv_gygi_t), intent(in)  this, real(real64), dimension(:), intent(in)  xx  )

private

Definition at line 480 of file curv_gygi.F90.

curv_gygi_hessian()

pure subroutine, public curv_gygi_oct_m::curv_gygi_hessian	(	class(curv_gygi_t), intent(in)	this,
		real(real64), dimension(:), intent(in)	xx,
		real(real64), dimension(:, :, :), intent(out)	hessian,
		integer, intent(in), optional	natoms
	)

Parameters

[in]	xx	x(dim)
[out]	hessian	hessian(dim,dim,dim)

Definition at line 511 of file curv_gygi.F90.

curv_gygi_trace_hessian()

real(real64) function, dimension(1:this%dim) curv_gygi_oct_m::curv_gygi_trace_hessian ( class(curv_gygi_t), intent(in)  this, real(real64), dimension(:), intent(in)  chi  )

private

Definition at line 555 of file curv_gygi.F90.

getf()

subroutine curv_gygi_oct_m::getf ( real(real64), dimension(:), intent(in)  y, real(real64), dimension(:), intent(out)  f, real(real64), dimension(:, :), intent(out)  jf  )

private

Definition at line 589 of file curv_gygi.F90.

Variable Documentation

gygi_p

class(curv_gygi_t), pointer curv_gygi_oct_m::gygi_p

private

Definition at line 165 of file curv_gygi.F90.

gygi_global

type(curv_gygi_t), target curv_gygi_oct_m::gygi_global

private

Definition at line 166 of file curv_gygi.F90.

chi_p

real(real64), dimension(:), allocatable curv_gygi_oct_m::chi_p

private

Definition at line 167 of file curv_gygi.F90.