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location: Diff for "Develop/noxci/DirectInterAct1"
Differences between revisions 3 and 6 (spanning 3 versions)
⇤ ← Revision 3 as of 2016-01-12 05:27:36 →
Size: 1078
Editor: huangc
Comment:
← Revision 6 as of 2016-01-12 05:44:35 → ⇥
Size: 1289
Editor: huangc
Comment:
Deletions are marked like this. Additions are marked like this.
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Types are defined [[Develop\Typedef|here]].
 Types are defined [[Develop/Typedef|here]].
{{{
HEADER: source/noxci/DAct.h
}}}
{{{
LIB: libnoxci.a
}}}
{{{
SOURCE source/noxci/DAct.cpp
}}}
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Input, pppC[iSpin(2)][nOcc][nBas], occupied MO coefficient. Input, pppC[4][nEle][nBas], occupied MO coefficient. pppC[0]:A Alpha,nele=nOcc[0],pppC[1]:A Beta,nele=nOcc[1],pppC[0]:B Alpha,nele=nOcc[0],pppC[1]:B Beta,nele=nOcc[1]

void DirectInterAct1(REAL *pH, REAL*pS, REAL* Sbasis, REAL* aoI1e, REAL* aoI2e, REAL***pppC, INTEGER *nOcc, INTEGER *nBas)

Now only support C(1) symmetry.

Types are defined here. 

HEADER: source/noxci/DAct.h

LIB: libnoxci.a

SOURCE source/noxci/DAct.cpp

REAL* Sbasis

Input, array size nBas*nBas, AO overlap matrix in Rectangle Full Packed format.

REAL* aoI1e

Input, array size $\frac{nBas*(nBas+1)}{2}$ , 1e AO integral symmetry matrix in lower triangle packed format.

REAL* aoI2e

Input, array size $\frac{\frac{nBas*(nBas+1)}{2}(\frac{nBas*(nBas+1)}{2}+1)}{2}$ , 2e AO integral symmetry 4D-matrix in lower triangle-liked packed format.

REAL***pppC

Input, pppC[4][nEle][nBas], occupied MO coefficient. pppC[0]:A Alpha,nele=nOcc[0],pppC[1]:A Beta,nele=nOcc[1],pppC[0]:B Alpha,nele=nOcc[0],pppC[1]:B Beta,nele=nOcc[1]

INTEGER *nOcc

Input, array size 2, alpha/beta occupation numbers

INTEGER *nBas

Input, pointer to number of basis

REAL *pH

Output, Save $\langle A_0\vert H\vert B_0\rangle$ to the address the pointer points.

REAL *pS

Output, Save $\langle A_0\vert S\vert B_0\rangle$ to the address the pointer points.

Develop/noxci/DirectInterAct1 (last edited 2016-01-12 05:44:35 by huangc)