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location: Develop / noxci / DirectInterAct1

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.