qs_tddfpt2_stda_types Module Reference

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

Functions/Subroutines
subroutine, public	stda_init_param (qs_env, stda_kernel, stda_control)
	Get the parameters needed for an sTDA calculation. More...
subroutine, public	allocate_stda_env (qs_env, stda_kernel, n_ao, nactive)
	Allocate the sTDA environment. More...
subroutine, public	deallocate_stda_env (stda_kernel)
	Deallocate the sTDA environment. More...

Detailed Description

Simplified Tamm Dancoff approach (sTDA).

Function/Subroutine Documentation

stda_init_param()

subroutine, public qs_tddfpt2_stda_types::stda_init_param	(	type(qs_environment_type), pointer	qs_env,
		type(stda_env_type)	stda_kernel,
		type(stda_control_type)	stda_control
	)

Get the parameters needed for an sTDA calculation.

Parameters

qs_env	...
stda_kernel	...
stda_control	...

Definition at line 118 of file qs_tddfpt2_stda_types.F.

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allocate_stda_env()

subroutine, public qs_tddfpt2_stda_types::allocate_stda_env	(	type(qs_environment_type), pointer	qs_env,
		type(stda_env_type)	stda_kernel,
		integer, intent(in)	n_ao,
		integer, dimension(:), intent(in)	nactive
	)

Allocate the sTDA environment.

Parameters

qs_env	...
stda_kernel	...
n_ao	...
nactive	...

Definition at line 219 of file qs_tddfpt2_stda_types.F.

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deallocate_stda_env()

subroutine, public qs_tddfpt2_stda_types::deallocate_stda_env

(

type(stda_env_type)

stda_kernel

)

Deallocate the sTDA environment.

Parameters

stda_kernel

...

Definition at line 254 of file qs_tddfpt2_stda_types.F.

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