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location: Develop / noxci / DSCFINFO

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