pao_param_methods Module Reference

Common routines for PAO parametrizations. More...

Functions/Subroutines
subroutine, public	pao_calc_grad_lnv_wrt_u (qs_env, ls_scf_env, matrix_M_diag)
	Helper routine, calculates partial derivative dE/dU. More...
subroutine, public	pao_calc_ab_from_u (pao, qs_env, ls_scf_env, matrix_U_diag)
	Takes current matrix_X and calculates the matrices A and B. More...
subroutine, public	pao_calc_grad_lnv_wrt_ab (qs_env, ls_scf_env, matrix_Ma, matrix_Mb)
	Helper routine, calculates partial derivative dE/dA and dE/dB. As energy functional serves the definition by LNV (Li, Nunes, Vanderbilt). More...

Detailed Description

Common routines for PAO parametrizations.

Author

Ole Schuett

Function/Subroutine Documentation

pao_calc_grad_lnv_wrt_u()

subroutine, public pao_param_methods::pao_calc_grad_lnv_wrt_u	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env,
		type(dbcsr_type)	matrix_M_diag
	)

Helper routine, calculates partial derivative dE/dU.

Parameters

qs_env	...
ls_scf_env	...
matrix_M_diag	the derivate wrt U, matrix uses paodiag_distribution

Definition at line 48 of file pao_param_methods.F.

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pao_calc_ab_from_u()

subroutine, public pao_param_methods::pao_calc_ab_from_u	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env,
		type(dbcsr_type)	matrix_U_diag
	)

Takes current matrix_X and calculates the matrices A and B.

Parameters

pao	...
qs_env	...
ls_scf_env	...
matrix_U_diag	...

Definition at line 113 of file pao_param_methods.F.

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pao_calc_grad_lnv_wrt_ab()

subroutine, public pao_param_methods::pao_calc_grad_lnv_wrt_ab	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env,
		type(dbcsr_type)	matrix_Ma,
		type(dbcsr_type)	matrix_Mb
	)

Helper routine, calculates partial derivative dE/dA and dE/dB. As energy functional serves the definition by LNV (Li, Nunes, Vanderbilt).

Parameters

qs_env	...
ls_scf_env	...
matrix_Ma	the derivate wrt A, matrix uses s_matrix-distribution.
matrix_Mb	the derivate wrt B, matrix uses s_matrix-distribution.

Definition at line 249 of file pao_param_methods.F.

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