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location: Diff for "Develop/noxci/DSCFINFO"
Differences between revisions 1 and 5 (spanning 4 versions)
⇤ ← Revision 1 as of 2016-01-12 08:36:06 →
Size: 465
Editor: huangc
Comment:
← Revision 5 as of 2016-01-20 04:08:14 → ⇥
Size: 1862
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
}}}
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||Data member||Type||Description|| ||'''Data member'''||'''Type'''||'''Description'''||
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||nOrb||INTEGER||number of spin orbitals in one spin||
||nDet||INTEGER||number of <<latex($\Phi_0$)>>||
||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 [[Develop/noxci_util/MapFile|MapFile]] handler||
||pfCorrs||MapFile***||pfCorrs[iDet][iCorr],pointer to double exitation coeff [[Develop/noxci_util/MapFile|MapFile]] handler||
||||
||'''Function member'''||'''Return Type'''||'''Description'''||
||DSCFINFO(INTEGER _nDet)||-||Constructor, _nDet to specificate number of <<latex($\Phi_0$)>>||
|| ~DSCFINFO()||-||Deconstructor||

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

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