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 , 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.