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⇤ ← Revision 1 as of 2016-01-11 18:22:09
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| Deletions are marked like this. | Additions are marked like this. |
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| == REAL *pH == Output, Save <<latex($\langle A_0\vert H\vert B_0\rangle$)>> to the address the pointer points. == REAL *pS == Output, Save <<latex($\langle A_0\vert S\vert B_0\rangle$)>> to the address the pointer points. |
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| == REAL *pH == Output, Save <<latex($\langle A_0\vert H\vert B_0\rangle$)>> to the address the pointer points. == REAL *pS == Output, Save <<latex($\langle A_0\vert S\vert B_0\rangle$)>> to the address the pointer points. |
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 
, 1e AO integral symmetry matrix in lower triangle packed format.
REAL* aoI2e
Input, array size 
, 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 
to the address the pointer points.
REAL *pS
Output, Save 
to the address the pointer points.