rt_propagation_utils Module Reference

Routines needed for EMD. More...

Functions/Subroutines
subroutine, public	calc_s_derivs (qs_env)
	Calculates dS/dR respectily the velocity weighted derivatves only needed for ehrenfest MD.
subroutine, public	get_restart_wfn (qs_env)
	reads the restart file. At the moment only SCF (means only real)
subroutine, public	calc_update_rho (qs_env)
	calculates the density from the complex MOs and passes the density to qs_env.
subroutine, public	calc_update_rho_sparse (qs_env)
	Copies the density matrix back into the qs_envrhorho_ao.
subroutine, public	calculate_p_imaginary (qs_env, rtp, matrix_p_im, keep_sparsity)
	...
subroutine, public	write_rtp_mos_to_output_unit (qs_env, rtp)
	...
subroutine, public	write_rtp_mo_cubes (qs_env, rtp)
	Write the time dependent amplitude of the MOs in real grid. Very close to qs_scf_post_gpw/qs_scf_post_occ_cubes subroutine.
subroutine, public	warn_section_unused (section, subsection_name, error_message)
	Warn about unused sections of the print section - only implemented for some of the methods.

Detailed Description

Routines needed for EMD.

Author

Florian Schiffmann (02.09)

Function/Subroutine Documentation

calc_s_derivs()

subroutine, public rt_propagation_utils::calc_s_derivs

(

type(qs_environment_type), pointer

qs_env

)

Calculates dS/dR respectily the velocity weighted derivatves only needed for ehrenfest MD.

Parameters

qs_env

the qs environment

History

02.2009 created [Manuel Guidon] 02.2014 switched to dbcsr matrices [Samuel Andermatt]

Author

Florian Schiffmann

Definition at line 124 of file rt_propagation_utils.F.

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get_restart_wfn()

subroutine, public rt_propagation_utils::get_restart_wfn

(

type(qs_environment_type), pointer

qs_env

)

reads the restart file. At the moment only SCF (means only real)

Parameters

qs_env

...

Author

Florian Schiffmann (02.09)

Definition at line 259 of file rt_propagation_utils.F.

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calc_update_rho()

subroutine, public rt_propagation_utils::calc_update_rho

(

type(qs_environment_type), pointer

qs_env

)

calculates the density from the complex MOs and passes the density to qs_env.

Parameters

qs_env

...

Author

Florian Schiffmann (02.09)

Definition at line 433 of file rt_propagation_utils.F.

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calc_update_rho_sparse()

subroutine, public rt_propagation_utils::calc_update_rho_sparse

(

type(qs_environment_type), pointer

qs_env

)

Copies the density matrix back into the qs_envrhorho_ao.

Parameters

qs_env

...

Author

Samuel Andermatt (3.14)

Definition at line 525 of file rt_propagation_utils.F.

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calculate_p_imaginary()

subroutine, public rt_propagation_utils::calculate_p_imaginary	(	type(qs_environment_type), pointer	qs_env,
		type(rt_prop_type), pointer	rtp,
		type(dbcsr_p_type), dimension(:), pointer	matrix_p_im,
		logical, optional	keep_sparsity
	)

...

Parameters

qs_env	...
rtp	...
matrix_p_im	...
keep_sparsity	...

Definition at line 573 of file rt_propagation_utils.F.

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write_rtp_mos_to_output_unit()

subroutine, public rt_propagation_utils::write_rtp_mos_to_output_unit	(	type(qs_environment_type), pointer	qs_env,
		type(rt_prop_type), pointer	rtp
	)

...

Parameters

qs_env	...
rtp	...

Definition at line 624 of file rt_propagation_utils.F.

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write_rtp_mo_cubes()

subroutine, public rt_propagation_utils::write_rtp_mo_cubes	(	type(qs_environment_type), pointer	qs_env,
		type(rt_prop_type), pointer	rtp
	)

Write the time dependent amplitude of the MOs in real grid. Very close to qs_scf_post_gpw/qs_scf_post_occ_cubes subroutine.

Parameters

qs_env	...
rtp	...

Author

Guillaume Le Breton (11.22)

Definition at line 724 of file rt_propagation_utils.F.

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warn_section_unused()

subroutine, public rt_propagation_utils::warn_section_unused	(	type(section_vals_type), pointer	section,
		character(len=*)	subsection_name,
		character(len=*)	error_message
	)

Warn about unused sections of the print section - only implemented for some of the methods.

Parameters

section	Parent section
subsection_name	Name of the subsection which is not used even when explicitly included
error_message	Message to display as warning

Author

Stepan Marek (01.25)

Definition at line 886 of file rt_propagation_utils.F.

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