#include <madness/world/world.h>
#include <madness/mra/mra.h>
#include <madness/tensor/tensor.h>
#include <fstream>
#include "xcfunctional.h"

Include dependency graph for plotxc.cc:

Classes
struct	xcfunc_data_point

Functions
int	main (int argc, char **argv)

std::vector< xcfunc_data_point >	read_test_data (const std::string &dfname, bool spin_polarized)

void	test_xcfunctional (World &world)

Variables
static std::string	df_repo_functionals []

Function Documentation

◆ main()

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), and test_xcfunctional().

◆ read_test_data()

std::vector< xcfunc_data_point > read_test_data	(	const std::string &	dfname,
		bool	spin_polarized
	)

References std::abs(), e(), xcfunc_data_point::rhoa, xcfunc_data_point::rhob, xcfunc_data_point::sigmaaa, xcfunc_data_point::sigmaab, xcfunc_data_point::sigmabb, xcfunc_data_point::v2rhoa2, xcfunc_data_point::v2rhoab, xcfunc_data_point::v2rhob2, xcfunc_data_point::vrhoa, xcfunc_data_point::vrhob, xcfunc_data_point::vsigmaaa, xcfunc_data_point::vsigmaab, xcfunc_data_point::vsigmabb, and xcfunc_data_point::zk.

Referenced by test_xcfunctional().

◆ test_xcfunctional()

void test_xcfunctional ( World & world )

References df_repo_functionals, madness::f, madness::XCfunctional::initialize(), madness::XCfunctional::is_gga(), madness::XCfunctional::is_spin_polarized(), madness::print(), read_test_data(), and madness::XCfunctional::vxc().

Referenced by main().

Variable Documentation

◆ df_repo_functionals

std::string df_repo_functionals[]

static

Initial value:

= {
"lda_x", 
"lda_c_vwn", 
"gga_x_pbe", 
"gga_c_pbe", 
"gga_x_pw91",
"gga_c_pw91", 
"gga_x_b88", 
"gga_c_lyp",
"lda_c_vwn_rpa", 
"lda_c_vwn", 
"lda_c_pz", 
"lda_c_pw", 
"hyb_gga_xc_b3lyp", 
"gga_xc_hcth_93", 
"gga_xc_hcth_407", 
"gga_xc_hcth_147", 
"gga_xc_hcth_120", 
"gga_xc_edf1", 
"gga_xc_b97_2", 
"gga_xc_b97_1", 
"gga_xc_b97", 
"gga_x_pw91", 
"gga_x_pbe", 
"gga_x_ft97_b", 
"gga_x_b88", 
"gga_c_pw91", 
"gga_c_pbe", 
"gga_c_p86", 
"gga_c_lyp"}