qs_tddfpt2_stda_utils Module Reference

Simplified Tamm Dancoff approach (sTDA). More...

Functions/Subroutines
subroutine, public	stda_init_matrices (qs_env, stda_kernel, sub_env, work, tddfpt_control)
	Calculate sTDA matrices. More...
subroutine, public	setup_gamma (qs_env, stda_env, sub_env, gamma_matrix, ndim)
	Calculate sTDA exchange-type contributions. More...
subroutine, public	get_lowdin_mo_coefficients (qs_env, sub_env, work)
	Calculate Lowdin MO coefficients. More...
subroutine, public	get_lowdin_x (shalf, xvec, xt)
	Calculate Lowdin transformed Davidson trial vector X shalf (dbcsr), xvec, xt (fm) are defined in the same sub_env. More...
subroutine, public	stda_calculate_kernel (qs_env, stda_control, stda_env, sub_env, work, is_rks_triplets, X, res)
	...Calculate the sTDA kernel contribution by contracting the Lowdin MO coefficients – transition charges with the Coulomb-type or exchange-type integrals More...

Detailed Description

Simplified Tamm Dancoff approach (sTDA).

Function/Subroutine Documentation

stda_init_matrices()

subroutine, public qs_tddfpt2_stda_utils::stda_init_matrices	(	type(qs_environment_type), pointer	qs_env,
		type(stda_env_type)	stda_kernel,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env,
		type(tddfpt_work_matrices)	work,
		type(tddfpt2_control_type), pointer	tddfpt_control
	)

Calculate sTDA matrices.

Parameters

qs_env	...
stda_kernel	...
sub_env	...
work	...
tddfpt_control	...

Definition at line 102 of file qs_tddfpt2_stda_utils.F.

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setup_gamma()

subroutine, public qs_tddfpt2_stda_utils::setup_gamma	(	type(qs_environment_type), pointer	qs_env,
		type(stda_env_type)	stda_env,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env,
		type(dbcsr_p_type), dimension(:), pointer	gamma_matrix,
		integer, intent(in), optional	ndim
	)

Calculate sTDA exchange-type contributions.

Parameters

qs_env	...
stda_env	...
sub_env	...
gamma_matrix	sTDA exchange-type contributions
ndim	...

Note

Note the specific sTDA notation exchange-type integrals (ia|jb) refer to Coulomb interaction

Computes the short-range gamma parameter from Nataga-Mishimoto-Ohno-Klopman formula equivalently as it is done for xTB

Computes the short-range gamma parameter from Nataga-Mishimoto-Ohno-Klopman formula equivalently as it is done for xTB Derivatives

Definition at line 160 of file qs_tddfpt2_stda_utils.F.

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get_lowdin_mo_coefficients()

subroutine, public qs_tddfpt2_stda_utils::get_lowdin_mo_coefficients	(	type(qs_environment_type), pointer	qs_env,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env,
		type(tddfpt_work_matrices)	work
	)

Calculate Lowdin MO coefficients.

Parameters

qs_env	...
sub_env	...
work	...

Definition at line 328 of file qs_tddfpt2_stda_utils.F.

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get_lowdin_x()

subroutine, public qs_tddfpt2_stda_utils::get_lowdin_x	(	type(dbcsr_type)	shalf,
		type(cp_fm_type), dimension(:), intent(in)	xvec,
		type(cp_fm_type), dimension(:), intent(in)	xt
	)

Calculate Lowdin transformed Davidson trial vector X shalf (dbcsr), xvec, xt (fm) are defined in the same sub_env.

Parameters

shalf	...
xvec	...
xt	...

Definition at line 469 of file qs_tddfpt2_stda_utils.F.

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stda_calculate_kernel()

subroutine, public qs_tddfpt2_stda_utils::stda_calculate_kernel	(	type(qs_environment_type), pointer	qs_env,
		type(stda_control_type)	stda_control,
		type(stda_env_type)	stda_env,
		type(tddfpt_subgroup_env_type)	sub_env,
		type(tddfpt_work_matrices)	work,
		logical, intent(in)	is_rks_triplets,
		type(cp_fm_type), dimension(:), intent(in)	X,
		type(cp_fm_type), dimension(:), intent(in)	res
	)

...Calculate the sTDA kernel contribution by contracting the Lowdin MO coefficients – transition charges with the Coulomb-type or exchange-type integrals

Parameters

qs_env	...
stda_control	...
stda_env	...
sub_env	...
work	...
is_rks_triplets	...
X	...
res	... vector AX with A being the sTDA matrix and X the Davidson trial vector of the eigenvalue problem A*X = omega*X

Definition at line 506 of file qs_tddfpt2_stda_utils.F.

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