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⇤ ← Revision 3 as of 2016-01-12 05:27:36 →
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Editor: huangc
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← Revision 4 as of 2016-01-12 05:28:00 → ⇥
Size: 1078
Editor: huangc
Comment:
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Types are defined [[Develop\Typedef|here]]. Types are defined [[Develop/Typedef|here]].

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.

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[iSpin(2)][nOcc][nBas], occupied MO coefficient.

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)