MADNESS  0.10.1
Classes | Functions | Variables
testxc.cc File Reference
#include <madness/world/MADworld.h>
#include <madness/mra/mra.h>
#include <madness/tensor/tensor.h>
#include <fstream>
#include "xcfunctional.h"
Include dependency graph for testxc.cc:

Classes

struct  xcfunc_data_point
 

Functions

int main (int argc, char **argv)
 
std::vector< xcfunc_data_pointread_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 
)

◆ read_test_data()

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

◆ test_xcfunctional()

void test_xcfunctional ( World world)

Variable Documentation

◆ df_repo_functionals

std::string df_repo_functionals[]
static
Initial value:
= {
"lda_x",
"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"}

Referenced by test_xcfunctional().