qs_tddfpt2_properties Module Reference

Functions/Subroutines
subroutine, public	tddfpt_dipole_operator (dipole_op_mos_occ, tddfpt_control, gs_mos, qs_env)
	Compute the action of the dipole operator on the ground state wave function.
subroutine, public	tddfpt_print_summary (log_unit, evects, evals, ostrength, mult, dipole_op_mos_occ, dipole_form)
	Print final TDDFPT excitation energies and oscillator strengths.
subroutine, public	tddfpt_print_excitation_analysis (log_unit, evects, evals, gs_mos, matrix_s, min_amplitude)
	Print excitation analysis.
subroutine, public	tddfpt_print_nto_analysis (qs_env, evects, evals, ostrength, gs_mos, matrix_s, print_section)
	Print natural transition orbital analysis.

Function/Subroutine Documentation

tddfpt_dipole_operator()

subroutine, public qs_tddfpt2_properties::tddfpt_dipole_operator	(	type(cp_fm_type), dimension(:, :), intent(inout), allocatable	dipole_op_mos_occ,
		type(tddfpt2_control_type), pointer	tddfpt_control,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos,
		type(qs_environment_type), pointer	qs_env
	)

Compute the action of the dipole operator on the ground state wave function.

Parameters

dipole_op_mos_occ	2-D array [x,y,z ; spin] of matrices where to put the computed quantity (allocated and initialised on exit)
tddfpt_control	TDDFPT control parameters
gs_mos	molecular orbitals optimised for the ground state
qs_env	Quickstep environment

History

• 05.2016 created as 'tddfpt_print_summary' [Sergey Chulkov]
• 06.2018 dipole operator based on the Berry-phase formula [Sergey Chulkov]
• 08.2018 splited of from 'tddfpt_print_summary' and merged with code from 'tddfpt' [Sergey Chulkov]

Note

Adapted version of the subroutine find_contributions() which was originally created by Thomas Chassaing on 02.2005.

The relation between dipole integrals in velocity and length forms are the following:

\[<\psi_i|\nabla|\psi_a> = <\psi_i|\vec{r}|\hat{H}\psi_a> - <\hat{H}\psi_i|\vec{r}|\psi_a> = (\epsilon_a - \epsilon_i) <\psi_i|\vec{r}|\psi_a> .\]

, due to the commutation identity:

\[\vec{r}\hat{H} - \hat{H}\vec{r} = [\vec{r},\hat{H}] = [\vec{r},-1/2 \nabla^2] = \nabla\]

.

Definition at line 146 of file qs_tddfpt2_properties.F.

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tddfpt_print_summary()

subroutine, public qs_tddfpt2_properties::tddfpt_print_summary	(	integer, intent(in)	log_unit,
		type(cp_fm_type), dimension(:, :), intent(in)	evects,
		real(kind=dp), dimension(:), intent(in)	evals,
		real(kind=dp), dimension(:), intent(inout)	ostrength,
		integer, intent(in)	mult,
		type(cp_fm_type), dimension(:, :), intent(in)	dipole_op_mos_occ,
		integer, intent(in)	dipole_form
	)

Print final TDDFPT excitation energies and oscillator strengths.

Parameters

log_unit	output unit
evects	TDDFPT trial vectors (SIZE(evects,1) – number of spins; SIZE(evects,2) – number of excited states to print)
evals	TDDFPT eigenvalues
ostrength	TDDFPT oscillator strength
mult	multiplicity
dipole_op_mos_occ	action of the dipole operator on the ground state wave function [x,y,z ; spin]
dipole_form	...

History

• 05.2016 created [Sergey Chulkov]
• 06.2016 transition dipole moments and oscillator strengths [Sergey Chulkov]
• 07.2016 spin-unpolarised electron density [Sergey Chulkov]
• 08.2018 compute 'dipole_op_mos_occ' in a separate subroutine [Sergey Chulkov]

Note

Adapted version of the subroutine find_contributions() which was originally created by Thomas Chassaing on 02.2005.

Transition dipole moment along direction 'd' is computed as following:

\[ t_d(spin) = Tr[evects^T dipole\_op\_mos\_occ(d, spin)] .\]

Definition at line 529 of file qs_tddfpt2_properties.F.

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tddfpt_print_excitation_analysis()

subroutine, public qs_tddfpt2_properties::tddfpt_print_excitation_analysis	(	integer, intent(in)	log_unit,
		type(cp_fm_type), dimension(:, :), intent(in)	evects,
		real(kind=dp), dimension(:), intent(in)	evals,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos,
		type(dbcsr_type), pointer	matrix_s,
		real(kind=dp), intent(in)	min_amplitude
	)

Print excitation analysis.

Parameters

log_unit	output unit
evects	TDDFPT trial vectors (SIZE(evects,1) – number of spins; SIZE(evects,2) – number of excited states to print)
evals	TDDFPT eigenvalues
gs_mos	molecular orbitals optimised for the ground state
matrix_s	overlap matrix
min_amplitude	the smallest excitation amplitude to print

History

• 05.2016 created as 'tddfpt_print_summary' [Sergey Chulkov]
• 08.2018 splited of from 'tddfpt_print_summary' [Sergey Chulkov]

Definition at line 635 of file qs_tddfpt2_properties.F.

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tddfpt_print_nto_analysis()

subroutine, public qs_tddfpt2_properties::tddfpt_print_nto_analysis	(	type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:, :), intent(in)	evects,
		real(kind=dp), dimension(:), intent(in)	evals,
		real(kind=dp), dimension(:), intent(in)	ostrength,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos,
		type(dbcsr_type), pointer	matrix_s,
		type(section_vals_type), pointer	print_section
	)

Print natural transition orbital analysis.

Parameters

qs_env	Information on Kinds and Particles
evects	TDDFPT trial vectors (SIZE(evects,1) – number of spins; SIZE(evects,2) – number of excited states to print)
evals	TDDFPT eigenvalues
ostrength	...
gs_mos	molecular orbitals optimised for the ground state
matrix_s	overlap matrix
print_section	...

History

• 06.2019 created [JGH]

Definition at line 897 of file qs_tddfpt2_properties.F.

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