Psi4
Public Attributes | List of all members
psi::ccenergy::MOInfo Struct Reference

#include <MOInfo.h>

Public Attributes

int nirreps
 
int nmo
 
int nso
 
int nao
 
int * sopi
 
int * sosym
 
int * orbspi
 
int * clsdpi
 
int * openpi
 
int * uoccpi
 
int * frdocc
 
int * fruocc
 
int nvirt
 
std::vector< std::string > labels
 
int * occpi
 
int * aoccpi
 
int * boccpi
 
int * virtpi
 
int * avirtpi
 
int * bvirtpi
 
int * occ_sym
 
int * aocc_sym
 
int * bocc_sym
 
int * vir_sym
 
int * avir_sym
 
int * bvir_sym
 
int * occ_off
 
int * aocc_off
 
int * bocc_off
 
int * vir_off
 
int * avir_off
 
int * bvir_off
 
int * cc_occ
 
int * cc_aocc
 
int * cc_bocc
 
int * cc_vir
 
int * cc_avir
 
int * cc_bvir
 
int * qt_occ
 
int * qt_aocc
 
int * qt_bocc
 
int * qt_vir
 
int * qt_avir
 
int * qt_bvir
 
int * pitzer2qt
 
int * qt2pitzer
 
int * pitzer2qt_a
 
int * qt2pitzer_a
 
int * pitzer2qt_b
 
int * qt2pitzer_b
 
int iter
 
double conv
 
double enuc
 
double emp2
 
double emp2_ss
 
double emp2_os
 
double escf
 
double eref
 
double ecc
 
double ecc_ss
 
double ecc_os
 
double t1diag
 
double d1diag
 
double new_d1diag
 
double d2diag
 
double *** Cv
 
double *** Cav
 
double *** Cbv
 
double *** Co
 
double *** Cao
 
double *** Cbo
 

Member Data Documentation

int* psi::ccenergy::MOInfo::aocc_off
int* psi::ccenergy::MOInfo::aocc_sym
int* psi::ccenergy::MOInfo::aoccpi
int* psi::ccenergy::MOInfo::avir_off
int* psi::ccenergy::MOInfo::avir_sym
int* psi::ccenergy::MOInfo::avirtpi
int* psi::ccenergy::MOInfo::bocc_off
int* psi::ccenergy::MOInfo::bocc_sym
int* psi::ccenergy::MOInfo::boccpi
int* psi::ccenergy::MOInfo::bvir_off
int* psi::ccenergy::MOInfo::bvir_sym
int* psi::ccenergy::MOInfo::bvirtpi
double*** psi::ccenergy::MOInfo::Cao
double*** psi::ccenergy::MOInfo::Cav
double*** psi::ccenergy::MOInfo::Cbo
double*** psi::ccenergy::MOInfo::Cbv
int* psi::ccenergy::MOInfo::cc_aocc
int* psi::ccenergy::MOInfo::cc_avir
int* psi::ccenergy::MOInfo::cc_bocc
int* psi::ccenergy::MOInfo::cc_bvir
int* psi::ccenergy::MOInfo::cc_occ
int* psi::ccenergy::MOInfo::cc_vir
int* psi::ccenergy::MOInfo::clsdpi
double*** psi::ccenergy::MOInfo::Co
double psi::ccenergy::MOInfo::conv
double*** psi::ccenergy::MOInfo::Cv
double psi::ccenergy::MOInfo::d1diag
double psi::ccenergy::MOInfo::d2diag
double psi::ccenergy::MOInfo::ecc
double psi::ccenergy::MOInfo::ecc_os
double psi::ccenergy::MOInfo::ecc_ss
double psi::ccenergy::MOInfo::emp2
double psi::ccenergy::MOInfo::emp2_os
double psi::ccenergy::MOInfo::emp2_ss
double psi::ccenergy::MOInfo::enuc
double psi::ccenergy::MOInfo::eref
double psi::ccenergy::MOInfo::escf
int* psi::ccenergy::MOInfo::frdocc
int* psi::ccenergy::MOInfo::fruocc
int psi::ccenergy::MOInfo::iter
std::vector<std::string> psi::ccenergy::MOInfo::labels
int psi::ccenergy::MOInfo::nao
double psi::ccenergy::MOInfo::new_d1diag
int psi::ccenergy::MOInfo::nirreps
int psi::ccenergy::MOInfo::nmo
int psi::ccenergy::MOInfo::nso
int psi::ccenergy::MOInfo::nvirt
int* psi::ccenergy::MOInfo::occ_off
int* psi::ccenergy::MOInfo::occ_sym
int* psi::ccenergy::MOInfo::occpi
int* psi::ccenergy::MOInfo::openpi
int* psi::ccenergy::MOInfo::orbspi
int* psi::ccenergy::MOInfo::pitzer2qt
int* psi::ccenergy::MOInfo::pitzer2qt_a
int* psi::ccenergy::MOInfo::pitzer2qt_b
int* psi::ccenergy::MOInfo::qt2pitzer
int* psi::ccenergy::MOInfo::qt2pitzer_a
int* psi::ccenergy::MOInfo::qt2pitzer_b
int* psi::ccenergy::MOInfo::qt_aocc
int* psi::ccenergy::MOInfo::qt_avir
int* psi::ccenergy::MOInfo::qt_bocc
int* psi::ccenergy::MOInfo::qt_bvir
int* psi::ccenergy::MOInfo::qt_occ
int* psi::ccenergy::MOInfo::qt_vir
int* psi::ccenergy::MOInfo::sopi
int* psi::ccenergy::MOInfo::sosym
double psi::ccenergy::MOInfo::t1diag
int* psi::ccenergy::MOInfo::uoccpi
int* psi::ccenergy::MOInfo::vir_off
int* psi::ccenergy::MOInfo::vir_sym
int* psi::ccenergy::MOInfo::virtpi

The documentation for this struct was generated from the following file: