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 174 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 248 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 270 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 281 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 299 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 323 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 350 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 406 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 428 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 448 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 459 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 469 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 484 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 515 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 559 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 593 of file curv_gygi.F90.

Variable Documentation

gygi_p

class(curv_gygi_t), pointer curv_gygi_oct_m::gygi_p

private

Definition at line 167 of file curv_gygi.F90.

gygi_global

type(curv_gygi_t), target curv_gygi_oct_m::gygi_global

private

Definition at line 168 of file curv_gygi.F90.

chi_p

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

private

Definition at line 169 of file curv_gygi.F90.