Functional_ Struct Reference

#include <functionals.h>

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

Member Data Documentation

FirstOrderFun Functional_::first

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

FourthOrderFun Functional_::fourth

Referenced by cam_fourth(), dftpot1_(), gga_fourth(), lb94_third(), lda_fourth(), and test_derivatives().

EnergyFunc Functional_::func

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

IsGGAFunc Functional_::is_gga

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

const char* Functional_::name

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

ReadInputFunc Functional_::read

Referenced by fun_select_by_name(), and main().

ReportFunc Functional_::report

Referenced by dftreport_(), and main().

SecondOrderFun Functional_::second

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

ThirdOrderFun Functional_::third

Referenced by becke_fourth(), cam_third(), dftpot1_(), gga_third(), lb94_third(), lda_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