Cyclops Tensor Framework parallel arithmetic on multidimensional arrays
sparse_mp3

Third-order Moller-Plesset petrubation theory (MP3) with sparse integrals. Equations adapted from those in Aquarius (credit to Devin Matthews) More...

Collaboration diagram for sparse_mp3:

CTF

struct  dpair

Functions

void divide_EaEi (Tensor<> &Ea, Tensor<> &Ei, Tensor<> &T, bool sparse_T)

double mp3 (Tensor<> &Ea, Tensor<> &Ei, Tensor<> &Fab, Tensor<> &Fij, Tensor<> &Vabij, Tensor<> &Vijab, Tensor<> &Vabcd, Tensor<> &Vijkl, Tensor<> &Vaibj, bool sparse_T)

int sparse_mp3 (int nv, int no, World &dw, double sp=.8, bool test=1, int niter=0, bool bnd=1, bool bns=1, bool sparse_T=1)

char * getCmdOption (char **begin, char **end, const std::string &option)

int main (int argc, char **argv)

Detailed Description

Third-order Moller-Plesset petrubation theory (MP3) with sparse integrals. Equations adapted from those in Aquarius (credit to Devin Matthews)

Function Documentation

 void divide_EaEi ( Tensor<> & Ea, Tensor<> & Ei, Tensor<> & T, bool sparse_T )

Definition at line 26 of file sparse_mp3.cxx.

References dpair::a, dpair::b, ctf.core::b, CTF_int::tensor::lens, and CTF_int::tensor::wrld.

Referenced by mp3().

 char* getCmdOption ( char ** begin, char ** end, const std::string & option )

Definition at line 259 of file sparse_mp3.cxx.

Referenced by main().

 int main ( int argc, char ** argv )

Definition at line 270 of file sparse_mp3.cxx.

References getCmdOption(), ctf.core::np(), ctf.core::rank(), and sparse_mp3().

 double mp3 ( Tensor<> & Ea, Tensor<> & Ei, Tensor<> & Fab, Tensor<> & Fij, Tensor<> & Vabij, Tensor<> & Vijab, Tensor<> & Vabcd, Tensor<> & Vijkl, Tensor<> & Vaibj, bool sparse_T )

Definition at line 67 of file sparse_mp3.cxx.

References divide_EaEi(), CTF_int::tensor::lens, and CTF_int::tensor::wrld.

Referenced by sparse_mp3().

 int sparse_mp3 ( int nv, int no, World & dw, double sp = `.8`, bool test = `1`, int niter = `0`, bool bnd = `1`, bool bns = `1`, bool sparse_T = `1` )

Definition at line 96 of file sparse_mp3.cxx.

Referenced by main(), and train_sparse_mp3().