Functional_ Struct Reference

#include <functionals.h>

List of all members.

Public Attributes
const char *	name
IsGGAFunc	is_gga
ReadInputFunc	read
ReportFunc	report
EnergyFunc	func
FirstOrderFun	first
SecondOrderFun	second
ThirdOrderFun	third
FourthOrderFun	fourth

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Member Data Documentation

FirstOrderFun Functional_::first

Referenced by dftptf0_(), dftpot0_(), cam_first(), lda_first(), gga_first(), lb94_first(), and test_derivatives().

FourthOrderFun Functional_::fourth

Referenced by cam_fourth(), lda_fourth(), gga_fourth(), and test_derivatives().

EnergyFunc Functional_::func

Referenced by dftene_(), cam_energy(), cam_first(), cam_second(), cam_third(), cam_fourth(), lda_energy(), gga_energy(), lb94_energy(), test_derivatives(), callbackGga(), and callbackLda().

IsGGAFunc Functional_::is_gga

Referenced by gga_isgga(), dft_isgga_(), dft_isgga__(), integrate_density_and_energy(), dft_integrator_bl_new(), dft_lin_respao(), dft_get_xc(), dft_get_uxc(), XCEvaluatorRestricted::getXC(), XCEvaluatorUnrestricted::getXC(), test_small(), and test_mol().

const char* Functional_::name

Referenced by cam_report(), gga_report(), test_derivatives(), and dftreport_().

ReadInputFunc Functional_::read

Referenced by main(), and fun_select_by_name().

ReportFunc Functional_::report

Referenced by main(), and dftreport_().

SecondOrderFun Functional_::second

Referenced by dftpot1_(), cam_second(), lda_second(), gga_second(), lb94_second(), and test_derivatives().

ThirdOrderFun Functional_::third

Referenced by becke_fourth(), cam_third(), lda_third(), gga_third(), lb94_third(), lyp_fourth(), and test_derivatives().

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The documentation for this struct was generated from the following file:

• source/dft/functionals.h