qs_dcdr Module Reference

Calculate the derivatives of the MO coefficients wrt nuclear coordinates. More...

Functions/Subroutines
subroutine, public	prepare_per_atom (dcdr_env, qs_env)
	Prepare the environment for a choice of lambda. More...
subroutine, public	dcdr_build_op_dr (dcdr_env, qs_env)
	Build the operator for the position perturbation. More...
subroutine, public	dcdr_response_dr (dcdr_env, p_env, qs_env)
	Get the dC/dR by solving the Sternheimer equation, using the op_dR matrix. More...
subroutine, public	apt_dr (qs_env, dcdr_env)
	Calculate atomic polar tensor. More...
subroutine, public	apt_dr_localization (qs_env, dcdr_env)
	Calculate atomic polar tensor using the localized dipole operator. More...

Detailed Description

Calculate the derivatives of the MO coefficients wrt nuclear coordinates.

Author

Sandra Luber, Edward Ditler

Function/Subroutine Documentation

prepare_per_atom()

subroutine, public qs_dcdr::prepare_per_atom	(	type(dcdr_env_type)	dcdr_env,
		type(qs_environment_type), pointer	qs_env
	)

Prepare the environment for a choice of lambda.

Parameters

dcdr_env	...
qs_env	...

Author

Edward Ditler

Definition at line 87 of file qs_dcdr.F.

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dcdr_build_op_dr()

subroutine, public qs_dcdr::dcdr_build_op_dr	(	type(dcdr_env_type)	dcdr_env,
		type(qs_environment_type), pointer	qs_env
	)

Build the operator for the position perturbation.

Parameters

dcdr_env	...
qs_env	...

Authors

SL, ED

Definition at line 188 of file qs_dcdr.F.

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dcdr_response_dr()

subroutine, public qs_dcdr::dcdr_response_dr	(	type(dcdr_env_type)	dcdr_env,
		type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env
	)

Get the dC/dR by solving the Sternheimer equation, using the op_dR matrix.

Parameters

dcdr_env	...
p_env	...
qs_env	...

Authors

SL, ED

Definition at line 258 of file qs_dcdr.F.

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apt_dr()

subroutine, public qs_dcdr::apt_dr	(	type(qs_environment_type), pointer	qs_env,
		type(dcdr_env_type)	dcdr_env
	)

Calculate atomic polar tensor.

Parameters

qs_env	...
dcdr_env	...

Author

Edward Ditler

Definition at line 362 of file qs_dcdr.F.

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apt_dr_localization()

subroutine, public qs_dcdr::apt_dr_localization	(	type(qs_environment_type), pointer	qs_env,
		type(dcdr_env_type)	dcdr_env
	)

Calculate atomic polar tensor using the localized dipole operator.

Parameters

qs_env	...
dcdr_env	...

Author

Edward Ditler

Definition at line 471 of file qs_dcdr.F.

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