the population schemes of population.h on matrices alone More...
#include <madness/chem/population.h>#include <madness/world/MADworld.h>#include <cmath>#include <iostream>#include <random>#include <string>#include <vector>
Include dependency graph for test_population.cc:
Functions | |
| int | main (int argc, char **argv) |
Detailed Description
the population schemes of population.h on matrices alone
The schemes need only S = <chi|chi> and X = <chi|phi>, so they are checked in R^n: a non-orthogonal "minimal basis" chi and orthonormal occupied orbitals phi that lie partly outside its span, as MRA orbitals do. The IAO route is compared with a direct construction of Knizia's definition in R^n; all schemes are checked for the sum rule, for invariance under rotations of the occupied orbitals and, for orbitals inside the basis, against the textbook Mulliken and Loewdin formulas.
Function Documentation
◆ main()
| int main | ( | int | argc, |
| char ** | argv | ||
| ) |
References madness::finalize(), madness::initialize(), madness::print(), and madness::World::rank().
