Psi4
Namespaces | Functions
mrcc/mrcc.cc File Reference
#include "psi4/psi4-dec.h"
#include "psi4/libparallel/parallel.h"
#include "psi4/liboptions/liboptions.h"
#include "psi4/libscf_solver/rohf.h"
#include "psi4/libpsio/psio.hpp"
#include "psi4/libiwl/iwl.hpp"
#include "psi4/libtrans/integraltransform.h"
#include "psi4/libtrans/mospace.h"
#include "psi4/libdpd/dpd.h"
#include "psi4/libciomr/libciomr.h"
#include "psi4/libfock/apps.h"
#include "psi4/libqt/qt.h"
#include <vector>
#include "psi4/libparallel/ParallelPrinter.h"
#include "psi4/fnocc/frozen_natural_orbitals.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/mintshelper.h"
#include "psi4/psifiles.h"
#include <fstream>
#include <algorithm>

Namespaces

 psi
 This is all defined in python.cc initialize.
 
 psi::mrcc
 

Functions

PsiReturnType psi::mrcc::mrcc_load_ccdensities (SharedWavefunction, Options &, const py::dict &)
 
PsiReturnType psi::mrcc::mrcc_generate_input (SharedWavefunction, Options &, const py::dict &)
 

Variable Documentation

int* abs_mo_to_irrep_
int* abs_mo_to_rel_
char* batch_
int** bucket_map_
int** bucket_offset_
int** bucket_row_dim_
int** bucket_size_
FILE* ccdensities_
dpdfile4* file_
bool have_bra_ket_sym_
dpdfile4* I_
int nbucket_
psio_address next_
SharedMatrix one_particle_
off_t opdm_start_
dpdparams4* params_
bool symmetrize_
const double tolerance_