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 $\Phi_0$
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)
NucRep	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	MapFile*	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 $\Phi_0$
~DSCFINFO()	-	Deconstructor

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DSCFINFO