qs_external_density Module Reference

Routines to handle an external density The external density can be generic and is provided by user input. More...

Functions/Subroutines
subroutine, public	read_scf_guess_density (qs_env, filename)
	Read a cube density for one-time use as the first SCF input density.
subroutine, public	external_read_density (qs_env)
	Computes the external density on the grid.
subroutine, public	read_cube_density (qs_env, rho_target, filename, total_density_sign, source_label)
	Read an electron density from a Gaussian cube file into a QS density grid.

Detailed Description

Routines to handle an external density The external density can be generic and is provided by user input.

Author

D. Varsano

Function/Subroutine Documentation

read_scf_guess_density()

subroutine, public qs_external_density::read_scf_guess_density	(	type(qs_environment_type), pointer	qs_env,
		character(len=*), intent(in)	filename )

Read a cube density for one-time use as the first SCF input density.

Parameters

qs_env	QS environment
filename	cube filename

Definition at line 57 of file qs_external_density.F.

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external_read_density()

subroutine, public qs_external_density::external_read_density

(

type(qs_environment_type), pointer

qs_env

)

Computes the external density on the grid.

Parameters

qs_env

...

Date

03.2011

Author

D. Varsano

Definition at line 108 of file qs_external_density.F.

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read_cube_density()

subroutine, public qs_external_density::read_cube_density	(	type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), intent(inout)	rho_target,
		character(len=*), intent(in)	filename,
		integer, intent(in)	total_density_sign,
		character(len=*), intent(in)	source_label )

Read an electron density from a Gaussian cube file into a QS density grid.

Parameters

qs_env	...
rho_target	target density structure
filename	cube filename
total_density_sign	sign used for rho_targettot_rho_r
source_label	label used in output

Definition at line 147 of file qs_external_density.F.

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