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
Function Documentation
◆ add_op()
| void add_op | ( | const Key< 3 > & | key, |
| Tensor< double > | tcube, | ||
| Tensor< double > | lcube, | ||
| Tensor< double > | rcube | ||
| ) |
References madness::nonlinear_vector_solver(), and TERNARY_OPTIMIZED_ITERATOR.
Referenced by test_xc2().
◆ da_ldaop()
References madness::c_rks_vwn5__(), madness::munge(), madness::nonlinear_vector_solver(), q(), UNARY_OPTIMIZED_ITERATOR, and madness::x_rks_s__().
Referenced by test_xc2().
◆ gauss_func1()
|
static |
References madness::nonlinear_vector_solver().
Referenced by test_xc2().
◆ gauss_func3()
|
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 */
References madness::nonlinear_vector_solver().
Referenced by test_xc2().
◆ main()
| int main | ( | int | argc, |
| char ** | argv | ||
| ) |
References SafeMPI::COMM_WORLD, madness::cpu_frequency(), e(), madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::BaseTensor::get_instance_count(), madness::World::gop, madness::initialize(), madness::nonlinear_vector_solver(), madness::print(), madness::World::rank(), madness::World::size(), madness::startup(), test_xc2(), and TO_STRING.
◆ multiply_op()
| void multiply_op | ( | const Key< 3 > & | key, |
| Tensor< double > | tcube, | ||
| Tensor< double > | lcube, | ||
| Tensor< double > | rcube | ||
| ) |
References madness::nonlinear_vector_solver(), and TERNARY_OPTIMIZED_ITERATOR.
Referenced by test_xc2().
◆ test_xc1()
| void test_xc1 | ( | World & | world | ) |
References madness::c_rks_vwn5__(), k, madness::nonlinear_vector_solver(), pow(), and madness::x_rks_s__().
◆ test_xc2()
| void test_xc2 | ( | World & | world | ) |
References add_op(), madness::binary_op(), madness::copy(), da_ldaop(), e(), madness::f, f2, gauss_func1(), gauss_func3(), L, multiply_op(), madness::nonlinear_vector_solver(), p(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), sum, and thresh.
Referenced by main().
Variable Documentation
◆ PI
| const double PI = 3.1415926535897932384 |
