DSCFINFO
Types are defined here.
HEADER: source/noxci/NoxciInfo.h
LIB: libnoxci.a
SOURCE source/noxci/NoxciInfo.cpp
class DSCFINFO
{
public:
INTEGER nBas,nOrb,nDet,nEle;
INTEGER nOccAlpha;
REAL *pInt1e,*pInt2e;
REAL NucRep;
REAL **ppOrbs;
REAL *Escf,**Ecorr;
REAL **ppOrbEne;
REAL *pSbas;
DSCFINFO(INTEGER _nDet=0);
~DSCFINFO();
MapFile *pfInt2e;
INTEGER* nCorrs;
MapFile ***pfCorrs;
REAL ***ppCorrCoeffs;
};Data member |
Type |
Description |
nBas |
INTEGER |
number of basis |
nOrb |
INTEGER |
number of spin orbitals in one spin |
nDet |
INTEGER |
number of |
nEle |
INTEGER |
number of total electrons |
nOccAlpha |
INTEGER |
number of alpha electrons |
pSbas |
REAL |
pointer to AO overlap matrix, stored in s2 package(C1) |
pInt1e |
REAL* |
pointer to 1e AO Integral, stored in s2 package(C1) |
pInt2e |
REAL* |
pointer to 2e AO Integral, stored in s8 package(C1) |
REAL |
nuclear repulsion |
|
ppOrbs |
REAL** |
pointer to MO coeff of each Det |
Escf |
REAL* |
pointer to scf energy of each Det |
ppOrbEne |
REAL** |
pointer to orbital energies of each Det |
Ecorr |
REAL |
pointer to pointers to correlation energies of each Det |
ppCorrCoeffs |
REAL*** |
ppCorrCoeffs[iDet][iCorr],pointer to double exitation coeff |
pfInt2e |
pointer to 2e AO Integral MapFile handler |
|
pfCorrs |
MapFile*** |
pfCorrs[iDet][iCorr],pointer to double exitation coeff MapFile handler |
Function member |
Return Type |
Description |
DSCFINFO(INTEGER _nDet) |
- |
Constructor, _nDet to specificate number of |
~DSCFINFO() |
- |
Deconstructor |
