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Types are defined here. == 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. |
Types are defined [[Develop/Typedef|here]]. |
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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] |
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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[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 to the address the pointer points.
REAL *pS
Output, Save to the address the pointer points.