pao_param_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pao_param_methods
	Common routines for PAO parametrizations.

Functions/Subroutines
subroutine, public	pao_param_methods::pao_calc_grad_lnv_wrt_u (qs_env, ls_scf_env, matrix_m_diag)
	Helper routine, calculates partial derivative dE/dU.
subroutine, public	pao_param_methods::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.
subroutine, public	pao_param_methods::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).