realspace_grid_cube Module Reference

Generate Gaussian cube files. More...

Functions/Subroutines
subroutine, public	cube_read_values (values, buffer)
	Read cube values from a character buffer.
subroutine, public	pw_to_cube (pw, unit_nr, title, particles_r, particles_z, particles_zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
	...
subroutine, public	cube_to_pw (grid, filename, scaling, parallel_read, silent)
	Computes the external density on the grid hacked from external_read_density.
subroutine, public	pw_to_simple_volumetric (pw, unit_nr, stride, pw2)
	Prints a simple grid file: X Y Z value.

Variables
character(len= *), parameter, public	cube_value_format = '(1X,ES12.4E3)'
character(len= *), parameter, public	cube_values_format = '(6(1X,ES12.4E3))'

Detailed Description

Generate Gaussian cube files.

Function/Subroutine Documentation

cube_read_values()

subroutine, public realspace_grid_cube::cube_read_values	(	character(len=*), intent(in)	values,
		real(kind=dp), dimension(:), intent(out)	buffer )

Read cube values from a character buffer.

Parameters

values	value buffer from one cube line or one z-slice
buffer	parsed values

Definition at line 49 of file realspace_grid_cube.F.

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pw_to_cube()

subroutine, public realspace_grid_cube::pw_to_cube	(	type(pw_r3d_rs_type), intent(in)	pw,
		integer, intent(in)	unit_nr,
		character(*), intent(in), optional	title,
		real(kind=dp), dimension(:, :), intent(in), optional	particles_r,
		integer, dimension(:), intent(in), optional	particles_z,
		real(kind=dp), dimension(:), intent(in), optional	particles_zeff,
		integer, dimension(:), optional, pointer	stride,
		real(kind=dp), intent(in), optional	max_file_size_mb,
		logical, intent(in), optional	zero_tails,
		logical, intent(in), optional	silent,
		logical, intent(in), optional	mpi_io )

...

Parameters

pw	...
unit_nr	...
title	...
particles_r	...
particles_z	...
particles_zeff	...
stride	...
max_file_size_mb	...
zero_tails	...
silent	...
mpi_io	...

Definition at line 89 of file realspace_grid_cube.F.

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cube_to_pw()

subroutine, public realspace_grid_cube::cube_to_pw	(	type(pw_r3d_rs_type), intent(in)	grid,
		character(len=*), intent(in)	filename,
		real(kind=dp), intent(in)	scaling,
		logical, intent(in)	parallel_read,
		logical, intent(in), optional	silent )

Computes the external density on the grid hacked from external_read_density.

Parameters

grid	pw to read from cube file
filename	name of cube file
scaling	scale values before storing
parallel_read	...
silent	...

History

Created [M.Watkins] (01.2014) Use blocking, collective MPI read for parallel simulations [Nico Holmberg] (05.2017)

Definition at line 304 of file realspace_grid_cube.F.

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pw_to_simple_volumetric()

subroutine, public realspace_grid_cube::pw_to_simple_volumetric	(	type(pw_r3d_rs_type), intent(in)	pw,
		integer, intent(in)	unit_nr,
		integer, dimension(:), intent(in), optional	stride,
		type(pw_r3d_rs_type), intent(in), optional	pw2 )

Prints a simple grid file: X Y Z value.

Parameters

pw	...
unit_nr	...
stride	...
pw2	...

History

Created [Vladimir Rybkin] (08.2018)

Author

Vladimir Rybkin

Definition at line 882 of file realspace_grid_cube.F.

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Variable Documentation

cube_value_format

character(len=*), parameter, public realspace_grid_cube::cube_value_format = '(1X,ES12.4E3)'

Definition at line 35 of file realspace_grid_cube.F.

cube_values_format

character(len=*), parameter, public realspace_grid_cube::cube_values_format = '(6(1X,ES12.4E3))'

Definition at line 35 of file realspace_grid_cube.F.