MADNESS  0.10.1
Macros | Typedefs | Functions | Variables
test_xc.cc File Reference
#include <madness/mra/mra.h>
#include <iostream>
#include "libxc.h"
Include dependency graph for test_xc.cc:

Macros

#define TO_STRING(s)   TO_STRING2(s)
 
#define TO_STRING2(s)   #s
 

Typedefs

typedef Vector< double, 3 > coordT
 

Functions

void add_op (const Key< 3 > &key, Tensor< double > tcube, Tensor< double > lcube, Tensor< double > rcube)
 
static void da_ldaop (const Key< 3 > &key, Tensor< double > &t)
 
static double gauss_func1 (const coordT &r)
 
static double gauss_func3 (const coordT &r)
 
int main (int argc, char **argv)
 
void multiply_op (const Key< 3 > &key, Tensor< double > tcube, Tensor< double > lcube, Tensor< double > rcube)
 
void test_xc1 (World &world)
 
void test_xc2 (World &world)
 

Variables

const double PI = 3.1415926535897932384
 

Macro Definition Documentation

◆ TO_STRING

#define TO_STRING (   s)    TO_STRING2(s)

◆ TO_STRING2

#define TO_STRING2 (   s)    #s

Typedef Documentation

◆ coordT

typedef Vector<double,3> coordT

Function Documentation

◆ add_op()

void add_op ( const Key< 3 > &  key,
Tensor< double >  tcube,
Tensor< double >  lcube,
Tensor< double >  rcube 
)

References TERNARY_OPTIMIZED_ITERATOR.

Referenced by test_xc2().

◆ da_ldaop()

static void da_ldaop ( const Key< 3 > &  key,
Tensor< double > &  t 
)
static

◆ gauss_func1()

static double gauss_func1 ( const coordT r)
static

Referenced by test_xc2().

◆ gauss_func3()

static double gauss_func3 ( const coordT r)
static
  • [1] F. Bloch, Zeitschrift fuer Physik, Vol. 57 (1929) 545. *‍/* Parameters: *‍/* --------------------------------------------------------------------— *‍/* [1] F. Bloch, Zeitschrift fuer Physik, Vol. 57 (1929) 545. *‍/* Parameters: *‍/* Parameters: *‍/* VWN interpolation parameters *‍/* paramagnetic *‍/* t4 = (1/(4/3)*pi)**(1/3) *‍/* t5 = 0.5/(2**(1/3)-1) *‍/* t6 = 2/(3*(2**(1/3)-1)) *‍/* t7 = 2.25*(2**(1/3)-1) *‍/* Paramagnetic interpolation constants *‍/* closed shell case *‍/* paramagnetic *‍/* corrected b1->b2 ps Apr98 *‍/* --------------------------------------------------------------------— *‍/* Parameters: *‍/* VWN interpolation parameters *‍/* spin stiffness *‍/* paramagnetic *‍/* t4 = (1/(4/3)*pi)**(1/3) *‍/* t5 = 0.5/(2**(1/3)-1) *‍/* t6 = 2/(3*(2**(1/3)-1)) *‍/* t7 = 2.25*(2**(1/3)-1) *‍/* Spin stiffness interpolation constants *‍/* Paramagnetic interpolation constants *‍/* Ferromagnetic interpolation constants *‍/* try nwchem values *‍/* Interpolation intervals *‍/* open shell case *‍/* spin-stiffness *‍/* paramagnetic *‍/* corrected b1->b2 ps Apr98 *‍/* ferromagnetic *‍/* polarisation function *‍/

Referenced by test_xc2().

◆ main()

int main ( int  argc,
char **  argv 
)

◆ multiply_op()

void multiply_op ( const Key< 3 > &  key,
Tensor< double >  tcube,
Tensor< double >  lcube,
Tensor< double >  rcube 
)

References TERNARY_OPTIMIZED_ITERATOR.

Referenced by test_xc2().

◆ test_xc1()

void test_xc1 ( World world)

◆ test_xc2()

void test_xc2 ( World world)

Variable Documentation

◆ PI

const double PI = 3.1415926535897932384