qs_tddfpt2_restart Module Reference

Functions/Subroutines
subroutine, public	tddfpt_write_restart (evects, evals, gs_mos, logger, tddfpt_print_section)
	Write Ritz vectors to a binary restart file. More...
integer function, public	tddfpt_read_restart (evects, evals, gs_mos, logger, tddfpt_section, tddfpt_print_section, fm_pool_ao_mo_occ, blacs_env_global)
	Initialise initial guess vectors by reading (un-normalised) Ritz vectors from a binary restart file. More...
subroutine, public	tddfpt_write_newtonx_output (evects, evals, gs_mos, logger, tddfpt_print_section, matrix_s, S_evects, sub_env)
	Write Ritz vectors to a binary restart file. More...
subroutine, public	tddfpt_check_orthonormality (evects, ounit, S_evects, matrix_s)
	... More...

Function/Subroutine Documentation

tddfpt_write_restart()

subroutine, public qs_tddfpt2_restart::tddfpt_write_restart	(	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(cp_logger_type), pointer	logger,
		type(section_vals_type), pointer	tddfpt_print_section
	)

Write Ritz vectors to a binary restart file.

Parameters

evects	vectors to store
evals	TDDFPT eigenvalues
gs_mos	structure that holds ground state occupied and virtual molecular orbitals
logger	a logger object
tddfpt_print_section	TDDFPTPRINT input section

History

• 08.2016 created [Sergey Chulkov]

Definition at line 76 of file qs_tddfpt2_restart.F.

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tddfpt_read_restart()

integer function, public qs_tddfpt2_restart::tddfpt_read_restart	(	type(cp_fm_type), dimension(:, :), intent(inout)	evects,
		real(kind=dp), dimension(:), intent(out)	evals,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos,
		type(cp_logger_type), pointer	logger,
		type(section_vals_type), pointer	tddfpt_section,
		type(section_vals_type), pointer	tddfpt_print_section,
		type(cp_fm_pool_p_type), dimension(:), intent(in)	fm_pool_ao_mo_occ,
		type(cp_blacs_env_type), pointer	blacs_env_global
	)

Initialise initial guess vectors by reading (un-normalised) Ritz vectors from a binary restart file.

Parameters

evects	vectors to initialise (initialised on exit)
evals	TDDFPT eigenvalues (initialised on exit)
gs_mos	structure that holds ground state occupied and virtual molecular orbitals
logger	a logger object
tddfpt_section	TDDFPT input section
tddfpt_print_section	TDDFPTPRINT input section
fm_pool_ao_mo_occ	pools of dense matrices with shape [nao x nmo_occ(spin)]
blacs_env_global	BLACS parallel environment involving all the processor

Returns

the number of excited states found in the restart file

History

• 08.2016 created [Sergey Chulkov]

Definition at line 160 of file qs_tddfpt2_restart.F.

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tddfpt_write_newtonx_output()

subroutine, public qs_tddfpt2_restart::tddfpt_write_newtonx_output	(	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(cp_logger_type), intent(in), pointer	logger,
		type(section_vals_type), intent(in), pointer	tddfpt_print_section,
		type(dbcsr_type), intent(in), pointer	matrix_s,
		type(cp_fm_type), dimension(:, :), intent(in)	S_evects,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env
	)

Write Ritz vectors to a binary restart file.

Parameters

evects	vectors to store
evals	TDDFPT eigenvalues
gs_mos	structure that holds ground state occupied and virtual molecular orbitals
logger	a logger object
tddfpt_print_section	TDDFPTPRINT input section
matrix_s	...
S_evects	...
sub_env	...

Definition at line 313 of file qs_tddfpt2_restart.F.

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tddfpt_check_orthonormality()

subroutine, public qs_tddfpt2_restart::tddfpt_check_orthonormality	(	type(cp_fm_type), dimension(:, :), intent(in)	evects,
		integer, intent(in)	ounit,
		type(cp_fm_type), dimension(:, :), intent(in)	S_evects,
		type(dbcsr_type), intent(in), pointer	matrix_s
	)

...

Parameters

evects	...
ounit	...
S_evects	...
matrix_s	...

Definition at line 511 of file qs_tddfpt2_restart.F.

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