qs_tddfpt2_utils Module Reference

Functions/Subroutines
subroutine, public	tddfpt_init_mos (qs_env, gs_mos, iounit)
	Prepare MOs for TDDFPT Calculations.
subroutine, public	tddfpt_init_ground_state_mos (gs_mos, mo_set, nlumo, blacs_env, cholesky_method, matrix_ks, matrix_s, mos_virt, evals_virt, qs_env)
	Generate all virtual molecular orbitals for a given spin by diagonalising the corresponding Kohn-Sham matrix.
subroutine, public	tddfpt_release_ground_state_mos (gs_mos)
	Release molecular orbitals.
subroutine, public	tddfpt_oecorr (qs_env, gs_mos, matrix_ks_oep)
	Callculate orbital corrected KS matrix for TDDFPT.
pure integer(kind=int_8) function, public	tddfpt_total_number_of_states (tddfpt_control, gs_mos)
	Compute the number of possible singly excited states (occ -> virt)
subroutine, public	tddfpt_guess_vectors (evects, evals, gs_mos, log_unit, tddfpt_control, qs_env, nspins)
	Generate missed guess vectors.

Function/Subroutine Documentation

tddfpt_init_mos()

subroutine, public qs_tddfpt2_utils::tddfpt_init_mos	(	type(qs_environment_type), pointer	qs_env,
		type(tddfpt_ground_state_mos), dimension(:), pointer	gs_mos,
		integer, intent(in)	iounit
	)

Prepare MOs for TDDFPT Calculations.

Parameters

qs_env	Quickstep environment
gs_mos	...
iounit	...

Definition at line 102 of file qs_tddfpt2_utils.F.

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tddfpt_init_ground_state_mos()

subroutine, public qs_tddfpt2_utils::tddfpt_init_ground_state_mos	(	type(tddfpt_ground_state_mos)	gs_mos,
		type(mo_set_type), intent(in)	mo_set,
		integer, intent(in)	nlumo,
		type(cp_blacs_env_type), pointer	blacs_env,
		integer, intent(in)	cholesky_method,
		type(dbcsr_type), pointer	matrix_ks,
		type(dbcsr_type), pointer	matrix_s,
		type(cp_fm_type), intent(in), pointer	mos_virt,
		real(kind=dp), dimension(:), pointer	evals_virt,
		type(qs_environment_type), intent(in), pointer	qs_env
	)

Generate all virtual molecular orbitals for a given spin by diagonalising the corresponding Kohn-Sham matrix.

Parameters

gs_mos	structure to store occupied and virtual molecular orbitals (allocated and initialised on exit)
mo_set	ground state molecular orbitals for a given spin
nlumo	number of unoccupied states to consider (-1 means all states)
blacs_env	BLACS parallel environment
cholesky_method	Cholesky method to compute the inverse overlap matrix
matrix_ks	Kohn-Sham matrix for a given spin
matrix_s	overlap matrix
mos_virt	precomputed (OT) expansion coefficients of virtual molecular orbitals (in addition to the ADDED_MOS, if present). NULL when no OT is in use.
evals_virt	orbital energies of precomputed (OT) virtual molecular orbitals. NULL when no OT is in use.
qs_env	...

History

• 05.2016 created as tddfpt_lumos() [Sergey Chulkov]
• 06.2016 renamed, altered prototype [Sergey Chulkov]
• 04.2019 limit the number of unoccupied states, orbital energy correction [Sergey Chulkov]

Definition at line 246 of file qs_tddfpt2_utils.F.

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tddfpt_release_ground_state_mos()

subroutine, public qs_tddfpt2_utils::tddfpt_release_ground_state_mos

(

type(tddfpt_ground_state_mos), intent(inout)

gs_mos

)

Release molecular orbitals.

Parameters

gs_mos

structure that holds occupied and virtual molecular orbitals

History

• 06.2016 created [Sergey Chulkov]

Definition at line 557 of file qs_tddfpt2_utils.F.

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tddfpt_oecorr()

subroutine, public qs_tddfpt2_utils::tddfpt_oecorr	(	type(qs_environment_type), pointer	qs_env,
		type(tddfpt_ground_state_mos), dimension(:), pointer	gs_mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks_oep
	)

Callculate orbital corrected KS matrix for TDDFPT.

Parameters

qs_env	Quickstep environment
gs_mos	...
matrix_ks_oep	...

Definition at line 602 of file qs_tddfpt2_utils.F.

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tddfpt_total_number_of_states()

pure integer(kind=int_8) function, public qs_tddfpt2_utils::tddfpt_total_number_of_states	(	type(tddfpt2_control_type), pointer	tddfpt_control,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos
	)

Compute the number of possible singly excited states (occ -> virt)

Parameters

tddfpt_control	...
gs_mos	occupied and virtual molecular orbitals optimised for the ground state

Returns

the number of possible single excitations

History

• 01.2017 created [Sergey Chulkov]

Definition at line 746 of file qs_tddfpt2_utils.F.

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tddfpt_guess_vectors()

subroutine, public qs_tddfpt2_utils::tddfpt_guess_vectors	(	type(cp_fm_type), dimension(:, :), intent(inout)	evects,
		real(kind=dp), dimension(:), intent(inout)	evals,
		type(tddfpt_ground_state_mos), dimension(nspins), intent(in)	gs_mos,
		integer, intent(in)	log_unit,
		type(tddfpt2_control_type), intent(in), pointer	tddfpt_control,
		type(qs_environment_type), intent(in), pointer	qs_env,
		integer, intent(in)	nspins
	)

Generate missed guess vectors.

Parameters

evects	guess vectors distributed across all processors (initialised on exit)
evals	guessed transition energies (initialised on exit)
gs_mos	occupied and virtual molecular orbitals optimised for the ground state
log_unit	output unit
tddfpt_control	...
qs_env	...
nspins	...

History

• 05.2016 created as tddfpt_guess() [Sergey Chulkov]
• 06.2016 renamed, altered prototype, supports spin-polarised density [Sergey Chulkov]
• 01.2017 simplified prototype, do not compute all possible singly-excited states [Sergey Chulkov]

Note

Based on the subroutine co_initial_guess() which was originally created by Thomas Chassaing on 06.2003.

Only not associated guess vectors 'evects(spin, state)matrix' are allocated and initialised; associated vectors assumed to be initialised elsewhere (e.g. using a restart file).

Definition at line 953 of file qs_tddfpt2_utils.F.

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