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)
real(real64) function	curv_gygi_det_jac (this, xx, chi)
subroutine	curv_gygi_write_info (this, iunit, namespace)
real(real64) function	curv_gygi_surface_element (this, idir)
pure subroutine, public	curv_gygi_jacobian (this, xx, chi, jac, natoms)
pure subroutine, public	curv_gygi_hessian (this, xx, hessian, natoms)
pure subroutine, public	curv_gygi_hessian_trace (this, xx, hessian_trace, natoms)
pure subroutine	getf (y, f, jf)
pure subroutine	dcurv_gygi_vector_from_cartesian (this, xx, vv, src)
pure subroutine	dcurv_gygi_covector_to_cartesian (this, xx, cv, src)
pure subroutine	zcurv_gygi_vector_from_cartesian (this, xx, vv, src)
pure subroutine	zcurv_gygi_covector_to_cartesian (this, xx, cv, src)

Variables
class(curv_gygi_t), pointer	gygi_p
integer	i_p
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 175 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 260 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 271 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 287 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 309 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 335 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 375 of file curv_gygi.F90.

curv_gygi_det_jac()

real(real64) function curv_gygi_oct_m::curv_gygi_det_jac ( class(curv_gygi_t), intent(in)  this, real(real64), dimension(:), intent(in)  xx, real(real64), dimension(:), intent(in)  chi  )

private

Parameters

[in]	xx	xx(dim)
[in]	chi	chi(dim)

Definition at line 397 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 413 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 433 of file curv_gygi.F90.

curv_gygi_jacobian()

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

Parameters

[in]	xx	x(dim)
[out]	chi	chi(dim)
[out]	jac	jac(dim,dim), the Jacobian

Definition at line 444 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 482 of file curv_gygi.F90.

curv_gygi_hessian_trace()

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

Parameters

[in]	xx	x(dim)
[out]	hessian_trace	hessian_trace(dim)

Definition at line 526 of file curv_gygi.F90.

getf()

pure 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 563 of file curv_gygi.F90.

dcurv_gygi_vector_from_cartesian()

pure subroutine curv_gygi_oct_m::dcurv_gygi_vector_from_cartesian ( class(curv_gygi_t), intent(in)  this, real(real64), dimension(:), intent(in)  xx, real(real64), dimension(:), intent(inout)  vv, real(real64), dimension(:), intent(in), optional  src  )

private

Definition at line 642 of file curv_gygi.F90.

dcurv_gygi_covector_to_cartesian()

pure subroutine curv_gygi_oct_m::dcurv_gygi_covector_to_cartesian ( class(curv_gygi_t), intent(in)  this, real(real64), dimension(:), intent(in)  xx, real(real64), dimension(:), intent(inout)  cv, real(real64), dimension(:), intent(in), optional  src  )

private

Definition at line 664 of file curv_gygi.F90.

zcurv_gygi_vector_from_cartesian()

pure subroutine curv_gygi_oct_m::zcurv_gygi_vector_from_cartesian ( class(curv_gygi_t), intent(in)  this, real(real64), dimension(:), intent(in)  xx, complex(real64), dimension(:), intent(inout)  vv, complex(real64), dimension(:), intent(in), optional  src  )

private

Definition at line 754 of file curv_gygi.F90.

zcurv_gygi_covector_to_cartesian()

pure subroutine curv_gygi_oct_m::zcurv_gygi_covector_to_cartesian ( class(curv_gygi_t), intent(in)  this, real(real64), dimension(:), intent(in)  xx, complex(real64), dimension(:), intent(inout)  cv, complex(real64), dimension(:), intent(in), optional  src  )

private

Definition at line 776 of file curv_gygi.F90.

Variable Documentation

gygi_p

class(curv_gygi_t), pointer curv_gygi_oct_m::gygi_p

private

Definition at line 168 of file curv_gygi.F90.

i_p

integer curv_gygi_oct_m::i_p

private

Definition at line 169 of file curv_gygi.F90.

chi_p

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

private

Definition at line 170 of file curv_gygi.F90.