| Type | Location | Extends | Description |
|---|---|---|---|
| angular_grid | angular | None | angular grid information |
| argument | stdio | None | general command line argument |
| atom_set | atom_in_mol | None | contains atom information |
| atomorbital | angularintegration | None | atomic orbital quantum numbers |
| average_occ | read_param | None | index of MOs for which we average occupation number |
| basis | basis_func | None | basis information |
| csf | mcscf | None | defines a configuration state function |
| gas | read_param | None | general active space specifications orbitals and occupation number limits |
| grid | gps | None | Grid for 1D N : # of grid points, 1...N Rmin, Rmax : the range in real space x(:) : grid points in the computational space (-1:1) r(:) : grid points in the real space (Rmin:Rmax), not [ ] rp(:) : dr/dx = 1 / (dx/dr) weight(:) : weights for integration D1(:,:) : first derivatives matrix D2(:,:) : second derivatives matrix Deriv(:,:) : original 1st derivatives matrix divided by r'(i) we can compute f' directly by f'(i) = sum( Deriv(i,:)*f(:) ) L : a mapping parameter for the reciprocal mapping mapping : mapping type ( 0: arbitrary, 1: linear, 2: algeb., 3: inv.rec. ) grid_type : grid type ( 0: FGH, 1: LG, 2: LGL, 3: ext-LGL ) |
| grid3d | molecular_grid | None | molecular grid information |
| indep_mo_pair | secondorder_scf | None | pair of molecular orbitals |
| linear | interpolate | None | linear interpolation |
| localgrid | nuclear_derivatives | None | Data Structure to calculate 3-center integrals |
| lu_matrix | matrix | None | Data type: LU_matrix it contains the dimension of the matrix, N and LU-decomposed matrix, LU(N,N) also, permutation(N) and the sign for determinant, d |
| param | read_param | None | Param: all parameters to be used in main program |
| process_data | process | None | process information |
| radialintegrals | augerrates | None | Radial continuum-bound integral information from xatom |
| spline | interpolate | None | spline interpolation |
| teint_contributions | augerrates | None | bound-continuum integral contribution |
| transitiondipolemoments | photoionization | None | bound-continuum transition dipoles information (read-in from xatom) |
| umatrixtable | spin_coupling | None | structure to keep precompute spin coupling matrices |
| wf_data | wavefunction | None | wave function data |
| xmol_data | xmolecule_interface | None |