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location: Diff for "Develop/noxci/DSCFINFO"
Differences between revisions 2 and 3
Revision 2 as of 2016-01-12 08:53:41
Size: 890
Editor: huangc
Comment:
Revision 3 as of 2016-01-20 03:00:22
Size: 1053
Editor: huangc
Comment:
Deletions are marked like this. Additions are marked like this.
Line 2: Line 2:
Types are defined [[Develop/Typedef|here]].
{{{
HEADER: source/noxci/NoxciInfo.h
}}}
{{{
LIB: libnoxci.a
}}}
{{{
SOURCE source/noxci/NoxciInfo.cpp
}}}

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

Function member

Return Type

Description

DSCFINFO(INTEGER _nDet)

-

Constructor, _nDet to specificate number of $\Phi_0$

~DSCFINFO()

-

Deconstructor

Develop/noxci/DSCFINFO (last edited 2016-01-20 04:08:14 by huangc)