graph_utils Module Reference

Module containing utils for mapping FESs. More...

Data Types
type	mep_input_data_type

Functions/Subroutines
real(kind=dp) function, dimension(ndim), public	derivative (fes, pos0, iperd, ndim, ngrid, dp_grid)
	computes the derivative of the FES w.r.t CVs
integer function, public	point_pbc (pos, iperd, ngrid, ndim)
	Computes the pointer to the 1D array given the n-dimensional position PBC version.
subroutine, public	pbc (pos, iperd, ngrid, ndim)
	Computes the pointer to the 1D array given the n-dimensional position PBC version.
integer function, public	point_no_pbc (pos, ngrid, ndim)
	Computes the pointer to the 1D array given the n-dimensional position non-PBC version.
subroutine, public	get_val_res (unit, section, keyword, subsection, i_val, r_val)
	Parser informations from the cp2k input/restart.

Detailed Description

Module containing utils for mapping FESs.

Author

Teodoro Laino [tlaino] - 06.2009

History

06.2009 created [tlaino] teodoro.laino .at. gmail.com

Note

Please report any bug to the author

Function/Subroutine Documentation

derivative()

real(kind=dp) function, dimension(ndim), public graph_utils::derivative	(	real(kind=dp), dimension(:), intent(in)	fes,
		integer, dimension(:), intent(in)	pos0,
		integer, dimension(:), intent(in)	iperd,
		integer, intent(in)	ndim,
		integer, dimension(:), intent(in)	ngrid,
		real(kind=dp), dimension(:), intent(in)	dp_grid
	)

computes the derivative of the FES w.r.t CVs

Parameters

fes	...
pos0	...
iperd	...
ndim	...
ngrid	...
dp_grid	...

Returns

...

History

06.2009 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 55 of file graph_utils.F.

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point_pbc()

integer function, public graph_utils::point_pbc	(	integer, dimension(:), intent(in)	pos,
		integer, dimension(:), intent(in)	iperd,
		integer, dimension(:), intent(in)	ngrid,
		integer, intent(in)	ndim
	)

Computes the pointer to the 1D array given the n-dimensional position PBC version.

Parameters

pos	...
iperd	...
ngrid	...
ndim	...

Returns

...

History

03.2006 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 95 of file graph_utils.F.

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pbc()

subroutine, public graph_utils::pbc	(	integer, dimension(:), intent(inout)	pos,
		integer, dimension(:), intent(in)	iperd,
		integer, dimension(:), intent(in)	ngrid,
		integer, intent(in)	ndim
	)

Computes the pointer to the 1D array given the n-dimensional position PBC version.

Parameters

pos	...
iperd	...
ngrid	...
ndim	...

History

03.2006 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 135 of file graph_utils.F.

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point_no_pbc()

integer function, public graph_utils::point_no_pbc	(	integer, dimension(:), intent(in)	pos,
		integer, dimension(:), intent(in)	ngrid,
		integer, intent(in)	ndim
	)

Computes the pointer to the 1D array given the n-dimensional position non-PBC version.

Parameters

pos	...
ngrid	...
ndim	...

Returns

...

History

03.2006 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 165 of file graph_utils.F.

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get_val_res()

subroutine, public graph_utils::get_val_res	(	integer, intent(in)	unit,
		character(len=*)	section,
		character(len=*), optional	keyword,
		character(len=*), optional	subsection,
		integer, intent(out), optional	i_val,
		real(kind=dp), intent(out), optional	r_val
	)

Parser informations from the cp2k input/restart.

Parameters

unit	...
section	...
keyword	...
subsection	...
i_val	...
r_val	...

History

03.2006 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 192 of file graph_utils.F.

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