This module contains routines that return position and momentum space related arrays. More...

Functions/Subroutines
subroutine	get_positionGrid (pos_i, pos_f, gdim, grid)
	This routine returns position grid in ascending order.
subroutine	get_momentumGrid (xl, xu, gdim, momentumGrid)
	This routine returns momentum grid in ascending order, i.e. in the order pmin,...,pmax.
subroutine	get_FFTmomentumGrid (pos_i, pos_f, gdim, FFTmomentumGrid)
	This routine returns momentum grid in fft order, i.e. in the order 0,dp,2dp,...,pmax,pmin,...,-dp.
subroutine	get_p2over2m (NDX, NDY, NDZ, xi, xf, yi, yf, zi, zf, Dims, p2over2m)
	This routine computes a vector for all gridpoints containing the values of p^2/2m in FFT order This is useful for the computation of the kinetic energy.
subroutine	get_ijk_from_m (m, NDX, NDY, i, j, k)
	This routine computes the indices i,j,k of the grid point r=(x_i,y_j,z_k) from the one dimenional array index m = i + NDX(j-1) + (NDXNDY)(k-1) that runs over all grid points. This is the order in which all grid points in 1D, 2D and 3D are stored. i,j,k all start at 1.
subroutine	check_grid (Dims, NDX, NDY, NDZ)
	This routine checks for consistency of the grid with dimensions.
subroutine	get_defaultOrbitals (NDX, NDY, NDZ, Dims, gridx, gridy, gridz, MOrb, Psi)
	This routine computes (unnormalized) gaussians as initial orbitals. It is useful in relaxation runs. The sigma of the gaussians is one.

Detailed Description

This module contains routines that return position and momentum space related arrays.

Authors:: Kaspar Sakmann (2007)

Since:: 2007

Function/Subroutine Documentation

subroutine modulegrid::check_grid	(	INTEGER,intent(in)	Dims,
		INTEGER,intent(in)	NDX,
		INTEGER,intent(in)	NDY,
		INTEGER,intent(in)	NDZ
	)

This routine checks for consistency of the grid with dimensions.

Authors:: Kaspar Sakmann (2007)

Since:: 2007

Todo:: there should be a check to see whether the DFT is an accurate enough approximation to the Fourier transform.

Parameters:

Dims	number of dimensions used in the current problem
NDX	number of dimensions used in direction x
NDY	number of dimensions used in direction y
NDZ	number of dimensions used in direction z

Definition at line 245 of file modulegrid.F90.

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subroutine modulegrid::get_defaultOrbitals	(	INTEGER,intent(in)	NDX,
		INTEGER,intent(in)	NDY,
		INTEGER,intent(in)	NDZ,
		INTEGER,intent(in)	Dims,
		REAL*8,dimension(ndx),intent(in)	gridx,
		REAL*8,dimension(ndy),intent(in)	gridy,
		REAL*8,dimension(ndz),intent(in)	gridz,
		INTEGER,intent(in)	MOrb,
		COMPLEX16,dimension(ndxndy*ndz,morb),intent(out)	Psi
	)

This routine computes (unnormalized) gaussians as initial orbitals. It is useful in relaxation runs. The sigma of the gaussians is one.

Authors:: Kaspar Sakmann (2007)

Since:: 2007

Parameters:

NDX	number of dimensions used in direction x
NDY	number of dimensions used in direction y
NDZ	number of dimensions used in direction z
Dims	number of dimensions used in the current problem
gridx	x-position grid
gridy	y-position grid
gridz	z-position grid
MOrb	number of orbitals used in the current problem
Psi	array of default orbitals (gaussians)

Definition at line 299 of file modulegrid.F90.

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subroutine modulegrid::get_FFTmomentumGrid	(	REAL*8,intent(in)	pos_i,
		REAL*8,intent(in)	pos_f,
		INTEGER,intent(in)	gdim,
		REAL*8,dimension(gdim),intent(out)	FFTmomentumGrid
	)

This routine returns momentum grid in fft order, i.e. in the order 0,dp,2dp,...,pmax,pmin,...,-dp.

For example: gdim=5: (0,dp,2dp,-2dp,-dp)

gdim=6: (0,dp,2dp,3dp,-2dp,-dp)

Authors:: Kaspar Sakmann (2007)

Since:: 2007

Parameters:

pos_i	left border of the box
pos_f	right border of the box ( =last grid point + dx)
gdim	the number of grid points in this direction
FFTmomentumGrid	array of momentum space grid points in FFT order

Definition at line 102 of file modulegrid.F90.

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subroutine modulegrid::get_ijk_from_m	(	INTEGER,intent(in)	m,
		INTEGER,intent(in)	NDX,
		INTEGER,intent(in)	NDY,
		INTEGER,intent(out)	i,
		INTEGER,intent(out)	j,
		INTEGER,intent(out)	k
	)

This routine computes the indices i,j,k of the grid point r=(x_i,y_j,z_k) from the one dimenional array index m = i + NDX*(j-1) + (NDX*NDY)(k-1) that runs over all grid points. This is the order in which all grid points in 1D, 2D and 3D are stored. i,j,k all start at 1.

Authors:: Kaspar Sakmann (2007)

Since:: 2007

Parameters:

m	the index that runs over all grid points in 1d,2d and 3d
NDX	number of grid points in x-direction
NDY	number of grid points in y-direction
i	index of grid point x_i = positionGridx(i)
j	index of grid point y_j = positionGridx(j)
k	index of grid point z_k = positionGridx(k)

Definition at line 215 of file modulegrid.F90.

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subroutine modulegrid::get_momentumGrid	(	REAL*8,intent(in)	xl,
		REAL*8,intent(in)	xu,
		INTEGER,intent(in)	gdim,
		REAL*8,dimension(gdim),intent(out)	momentumGrid
	)

This routine returns momentum grid in ascending order, i.e. in the order pmin,...,pmax.

For example: gdim=5: (-2dp,-dp,0,dp,2dp)

gdim=6: (-2dp,-dp,0,dp,2dp,3dp)

Authors:: Kaspar Sakmann (2007)

Since:: 2007

Parameters:

xl	left border of box
xu	right border of box( =last grid point + dx)
gdim	number of grid points in this direction
momentumGrid	array of momentum space grid points in ascending order

Definition at line 47 of file modulegrid.F90.

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subroutine modulegrid::get_p2over2m	(	INTEGER,intent(in)	NDX,
		INTEGER,intent(in)	NDY,
		INTEGER,intent(in)	NDZ,
		REAL*8,intent(in)	xi,
		REAL*8,intent(in)	xf,
		REAL*8,intent(in)	yi,
		REAL*8,intent(in)	yf,
		REAL*8,intent(in)	zi,
		REAL*8,intent(in)	zf,
		INTEGER,intent(in)	Dims,
		REAL8,dimension(ndxndy*ndz),intent(out)	p2over2m
	)

This routine computes a vector for all gridpoints containing the values of p^2/2m in FFT order This is useful for the computation of the kinetic energy.

Authors:: Kaspar Sakmann (2007)

Since:: 2007

Parameters:

NDX	number of grid points in x
NDY	number of grid points in y
NDZ	number of grid points in z
xi	left border of box
xf	right border of box( =last grid point + dx)
yi	left border of box
yf	right border of box( =last grid point + dy)
zi	left border of box
zf	right border of box( =last grid point + dz)
Dims	number of dimensions
p2over2m	the array p^2/2m in FFT order

Definition at line 134 of file modulegrid.F90.

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subroutine modulegrid::get_positionGrid	(	REAL*8,intent(in)	pos_i,
		REAL*8,intent(in)	pos_f,
		INTEGER,intent(in)	gdim,
		REAL*8,dimension(gdim),intent(out)	grid
	)

This routine returns position grid in ascending order.

Authors:: Kaspar Sakmann (2007)

Since:: 2007

Parameters:

pos_i	left border of box
pos_f	right border of box( =last grid point + dx)
gdim	number of grid points in this direction
grid	the position grid

Definition at line 18 of file modulegrid.F90.

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modulegrid Module Reference

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation