|
⇤ ← Revision 1 as of 2016-01-12 08:36:06
Size: 465
Comment:
|
Size: 890
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 22: | Line 22: |
| ||Data member||Type||Description|| | ||'''Data member'''||'''Type'''||'''Description'''|| |
| Line 24: | Line 24: |
| ||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|| |||| ||'''Function member'''||'''Return Type'''||'''Description'''|| ||DSCFINFO(INTEGER _nDet)||-||Constructor, _nDet to specificate number of <<latex($\Phi_0$)>>|| || ~DSCFINFO()||-||Deconstructor|| |
DSCFINFO
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 |
Function member |
Return Type |
Description |
DSCFINFO(INTEGER _nDet) |
- |
Constructor, _nDet to specificate number of |
~DSCFINFO() |
- |
Deconstructor |
